From 6a2be138be2ceefaf80d2f19142168b3ccd6f8cd Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 19 Nov 2024 15:30:11 +0000 Subject: [PATCH 01/82] Add trajectory methods for reading atom properties --- MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py | 15 ++++++++++++++- MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py | 3 +++ MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py | 3 +++ 3 files changed, 20 insertions(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 11b9dc2aac..1065bf7f2e 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -15,7 +15,10 @@ # from ast import operator -from typing import Collection +from typing import Collection, List, Dict, TYPE_CHECKING + +if TYPE_CHECKING: + from MDANSE.Chemistry.Databases import AtomsDatabase import math import numpy as np @@ -278,6 +281,9 @@ def has_variable(self, variable: str) -> bool: """ return self._trajectory.has_variable(variable) + def atom_property(self, atom_symbol: str, property: str): + return self._trajectory.atom_property(atom_symbol, property) + @property def chemical_system(self): """Return the chemical system stored in the trajectory. @@ -400,6 +406,13 @@ def __init__( else: self._initial_charges = initial_charges + def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): + group = self._h5_file.create_group("/atom_database") + for symbol in symbols: + atom = group.create_dataset(symbol, shape="()") + for property in database.properties: + atom.attrs[property] = database.get_value(symbol, property) + def _dump_chemical_system(self): """Dump the chemical system to the trajectory file.""" diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index e5d252c84e..1989acf72b 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -553,6 +553,9 @@ def has_variable(self, variable: str) -> bool: else: return False + def atom_property(self, atom_symbol: str, property: str): + raise KeyError("H5MD trajectory does not store atom information") + @property def chemical_system(self): """Return the chemical system stored in the trajectory. diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 0dd69910ad..4a784a2cd4 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -438,6 +438,9 @@ def has_variable(self, variable: str) -> bool: else: return False + def atom_property(self, atom_symbol: str, property: str): + return self._h5_file[f"/atom_database/{atom_symbol}"].attrs[property] + @property def chemical_system(self): """Return the chemical system stored in the trajectory. From 7a246fa16cb9e31a54c3b3fa0d39d02c98046575 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 20 Nov 2024 09:11:32 +0000 Subject: [PATCH 02/82] Add method for adding a single atom to trajectory database --- .../MDANSE/MolecularDynamics/Trajectory.py | 42 ++++++++++++++++++- 1 file changed, 41 insertions(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 1065bf7f2e..d49ddaabcd 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -15,7 +15,7 @@ # from ast import operator -from typing import Collection, List, Dict, TYPE_CHECKING +from typing import Collection, List, Dict, TYPE_CHECKING, Any if TYPE_CHECKING: from MDANSE.Chemistry.Databases import AtomsDatabase @@ -406,6 +406,46 @@ def __init__( else: self._initial_charges = initial_charges + def write_atom_properties(self, symbol: str, properties: Dict[str, Any]): + if "atom_database" not in self._h5_file.keys(): + group = self._h5_file.create_group("/atom_database") + else: + group = self._h5_file["/atom_database"] + if "property_labels" not in group: + string_dt = h5py.special_dtype(vlen=str) + label_dataset = group.create_dataset( + "property_labels", data=200 * [""], dtype=string_dt + ) + else: + label_dataset = self._h5_file["/atom_database/property_labels"] + next_index = 0 + for label in label_dataset[:]: + if len(label) > 0: + next_index += 1 + else: + break + new_labels = [str(x) for x in properties.keys()] + for label in new_labels: + if label not in label_dataset: + label_dataset[next_index] = label + next_index += 1 + mapping = { + property_label: index + for index, property_label in enumerate(label_dataset[:]) + } + atom_dataset = group.create_dataset(symbol, data=200 * [-1]) + for key, value in properties.items(): + try: + float(value) + except ValueError: + continue + else: + atom_dataset[mapping[key]] = value + colour = [int(x) for x in properties["color"].split(";")] + atom_dataset[mapping["color"]] = ( + 0x10000 * colour[0] + 0x100 * colour[1] + colour[2] + ) + def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): group = self._h5_file.create_group("/atom_database") for symbol in symbols: From d047c7ccc64eaa2b3158dbc4932acbf16d0bca61 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 21 Nov 2024 11:22:06 +0000 Subject: [PATCH 03/82] Make converters add standars atom database to trajectory --- MDANSE/Src/MDANSE/Chemistry/Databases.py | 23 ++++++++++++++++++- MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 1 + .../Src/MDANSE/Framework/Converters/CASTEP.py | 1 + .../Src/MDANSE/Framework/Converters/CP2K.py | 1 + MDANSE/Src/MDANSE/Framework/Converters/DCD.py | 1 + .../MDANSE/Framework/Converters/DL_POLY.py | 1 + .../MDANSE/Framework/Converters/Discover.py | 1 + .../MDANSE/Framework/Converters/Forcite.py | 1 + .../MDANSE/Framework/Converters/Gromacs.py | 1 + .../Framework/Converters/ImprovedASE.py | 1 + .../Src/MDANSE/Framework/Converters/LAMMPS.py | 1 + .../MDANSE/Framework/Converters/MDAnalysis.py | 1 + .../Src/MDANSE/Framework/Converters/VASP.py | 1 + .../MDANSE/MolecularDynamics/Trajectory.py | 15 ++++++++---- 14 files changed, 44 insertions(+), 6 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/Databases.py b/MDANSE/Src/MDANSE/Chemistry/Databases.py index b5d89846f1..50b9258cb2 100644 --- a/MDANSE/Src/MDANSE/Chemistry/Databases.py +++ b/MDANSE/Src/MDANSE/Chemistry/Databases.py @@ -16,7 +16,7 @@ import copy import os -from typing import Union, ItemsView +from typing import Union, ItemsView, Dict, Any import json @@ -608,6 +608,27 @@ def get_atom_property(self, symbol: str, property: str) -> Union[int, float, str """ return self._data[symbol][property] + def get_property_dict(self, symbol: str) -> Dict[str, Any]: + """Faster access to the atom property as it avoids the deepcopy + in __getitem__. + + Parameters + ---------- + symbol : str + Symbol of the atom. + property : str + Property of the atoms to get. + + Returns + ------- + Union[int, float, str] + The atom property. + """ + return { + property_name: self.get_value(symbol, property_name) + for property_name in self.properties + } + class MoleculesDatabaseError(Error): """This class handles the exceptions related to MoleculesDatabase""" diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index d885aac3c2..7d20a665af 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -230,6 +230,7 @@ def finalize(self): self._input.close() # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(ASE, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py b/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py index 3cde744ac3..20d1a32333 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py @@ -168,6 +168,7 @@ def finalize(self): self._castepFile.close() # Close the .md file. # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(CASTEP, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py index 03f1449a11..31c948a2c8 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py @@ -285,6 +285,7 @@ def finalize(self): self._cellFile.close() # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(CP2K, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/DCD.py b/MDANSE/Src/MDANSE/Framework/Converters/DCD.py index 648123e9e6..c09e299ade 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/DCD.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/DCD.py @@ -387,6 +387,7 @@ def finalize(self): """ # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(DCD, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py b/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py index ca76b599d2..fb86dc97f9 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py @@ -267,6 +267,7 @@ def finalize(self): self._historyFile.close() # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(DL_POLY, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Discover.py b/MDANSE/Src/MDANSE/Framework/Converters/Discover.py index c9392e33b3..bada1cd88d 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/Discover.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/Discover.py @@ -397,6 +397,7 @@ def finalize(self): self._hisfile.close() # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(Discover, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Forcite.py b/MDANSE/Src/MDANSE/Framework/Converters/Forcite.py index c10b2619f1..68f00a833a 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/Forcite.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/Forcite.py @@ -418,6 +418,7 @@ def finalize(self): self._trjfile.close() # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(Forcite, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py b/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py index 8f40e3c09a..07941fb86c 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py @@ -200,6 +200,7 @@ def finalize(self): self._xdr_file.close() # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(Gromacs, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py index a90f20cf83..5c03adbde8 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py @@ -212,6 +212,7 @@ def finalize(self): except: pass # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(ImprovedASE, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 4e46db5e4e..a37ff79424 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -896,6 +896,7 @@ def finalize(self): self._reader.close() # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(LAMMPS, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py index e459fab571..505b98c8bf 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py @@ -224,5 +224,6 @@ def combine(self, index, x): pass def finalize(self): + self._trajectory.write_standard_atom_database() self._trajectory.close() super(MDAnalysis, self).finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py index 2436db2beb..bc54ee6c5b 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py @@ -162,6 +162,7 @@ def finalize(self): self._xdatcarFile.close() # Close the output trajectory. + self._trajectory.write_standard_atom_database() self._trajectory.close() super(VASP, self).finalize() diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index d49ddaabcd..d46c5a1104 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -447,11 +447,16 @@ def write_atom_properties(self, symbol: str, properties: Dict[str, Any]): ) def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): - group = self._h5_file.create_group("/atom_database") - for symbol in symbols: - atom = group.create_dataset(symbol, shape="()") - for property in database.properties: - atom.attrs[property] = database.get_value(symbol, property) + for atom_symbol in symbols: + property_dict = database.get_property_dict(atom_symbol) + self.write_atom_properties(atom_symbol, property_dict) + + def write_standard_atom_database(self): + symbols = list(np.unique(self._chemical_system.atom_list)) + database = ATOMS_DATABASE + for atom_symbol in symbols: + property_dict = database.get_property_dict(atom_symbol) + self.write_atom_properties(atom_symbol, property_dict) def _dump_chemical_system(self): """Dump the chemical system to the trajectory file.""" From 56cb17acb7593eafe41b13c194ec896ada75df28 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 21 Nov 2024 14:18:28 +0000 Subject: [PATCH 04/82] Read atom properties from trajectory --- .../Framework/AtomSelector/all_selector.py | 4 +- .../Framework/AtomSelector/atom_selectors.py | 27 ++-- .../Framework/AtomSelector/group_selectors.py | 19 ++- .../AtomSelector/molecule_selectors.py | 4 +- .../MDANSE/Framework/AtomSelector/selector.py | 14 +- .../AtomSelectionConfigurator.py | 3 +- .../AtomTransmutationConfigurator.py | 4 +- .../Configurators/WeightsConfigurator.py | 7 +- MDANSE/Src/MDANSE/Framework/Jobs/Density.py | 5 +- .../Framework/Jobs/McStasVirtualInstrument.py | 29 +++- .../NeutronDynamicTotalStructureFactor.py | 13 +- .../Framework/Jobs/RigidBodyTrajectory.py | 1 - .../Jobs/SolventAccessibleSurface.py | 5 +- .../Src/MDANSE/Framework/Jobs/Temperature.py | 5 +- .../Jobs/XRayStaticStructureFactor.py | 30 +++-- .../MDANSE/MolecularDynamics/Trajectory.py | 31 ++++- .../MolecularDynamics/TrajectoryUtils.py | 124 ------------------ .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 11 +- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 43 ++++-- .../Tests/UnitTests/test_trajectory_utils.py | 41 ------ 20 files changed, 180 insertions(+), 240 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py index 46e327b071..1e462df7d6 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py @@ -15,10 +15,11 @@ # from typing import Union from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.MolecularDynamics.Trajectory import Trajectory def select_all( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects all atoms in the chemical system except for the dummy atoms. @@ -36,6 +37,7 @@ def select_all( All atom indices except for dummy atoms or a bool if checking match. """ + system = trajectory.chemical_system if check_exists: return True else: diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py index 9c8c8653be..cb9bd46cee 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py @@ -14,8 +14,7 @@ # along with this program. If not, see . # from typing import Union -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem -from MDANSE.Chemistry import ATOMS_DATABASE +from MDANSE.MolecularDynamics.Trajectory import Trajectory __all__ = [ @@ -30,7 +29,7 @@ def select_element( - system: ChemicalSystem, symbol: str, check_exists: bool = False + trajectory: Trajectory, symbol: str, check_exists: bool = False ) -> Union[set[int], bool]: """Selects all atoms for the input element. @@ -48,7 +47,8 @@ def select_element( Union[set[int], bool] The atom indices of the matched atoms. """ - pattern = f"[#{ATOMS_DATABASE.get_atom_property(symbol, 'atomic_number')}]" + system = trajectory.chemical_system + pattern = f"[#{trajectory.get_atom_property(symbol, 'atomic_number')}]" if check_exists: return system.has_substructure_match(pattern) else: @@ -56,7 +56,7 @@ def select_element( def select_dummy( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects all dummy atoms in the chemical system. @@ -72,6 +72,7 @@ def select_dummy( Union[set[int], bool] All dummy atom indices or a bool if checking match. """ + system = trajectory.chemical_system if check_exists: for atm in system.atom_list: if atm.element == "dummy": @@ -82,7 +83,7 @@ def select_dummy( def select_atom_name( - system: ChemicalSystem, name: str, check_exists: bool = False + trajectory: Trajectory, name: str, check_exists: bool = False ) -> Union[set[int], bool]: """Selects all atoms with the input name in the chemical system. @@ -100,6 +101,7 @@ def select_atom_name( Union[set[int], bool] All atom indices or a bool if checking match. """ + system = trajectory.chemical_system if check_exists: for atm in system.atom_list: if atm.name == name: @@ -110,7 +112,7 @@ def select_atom_name( def select_atom_fullname( - system: ChemicalSystem, fullname: str, check_exists: bool = False + trajectory: Trajectory, fullname: str, check_exists: bool = False ) -> Union[set[int], bool]: """Selects all atoms with the input fullname in the chemical system. @@ -128,6 +130,7 @@ def select_atom_fullname( Union[set[int], bool] All atom indices or a bool if checking match. """ + system = trajectory.chemical_system if check_exists: for atm in system.atom_list: if atm.full_name == fullname: @@ -138,7 +141,7 @@ def select_atom_fullname( def select_hs_on_element( - system: ChemicalSystem, symbol: str, check_exists: bool = False + trajectory: Trajectory, symbol: str, check_exists: bool = False ) -> Union[set[int], bool]: """Selects all H atoms bonded to the input element. @@ -156,7 +159,8 @@ def select_hs_on_element( Union[set[int], bool] The atom indices of the matched atoms. """ - num = ATOMS_DATABASE.get_atom_property(symbol, "atomic_number") + system = trajectory.chemical_system + num = trajectory.get_atom_property(symbol, "atomic_number") if check_exists: return system.has_substructure_match(f"[#{num}]~[H]") else: @@ -166,7 +170,7 @@ def select_hs_on_element( def select_hs_on_heteroatom( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects all H atoms bonded to any atom except carbon and hydrogen. @@ -183,6 +187,7 @@ def select_hs_on_heteroatom( Union[set[int], bool] The atom indices of the matched atoms. """ + system = trajectory.chemical_system if check_exists: return system.has_substructure_match("[!#6&!#1]~[H]") else: @@ -192,7 +197,7 @@ def select_hs_on_heteroatom( def select_index( - system: ChemicalSystem, index: Union[int, str], check_exists: bool = False + trajectory: Trajectory, index: Union[int, str], check_exists: bool = False ) -> Union[set[int], bool]: """Selects atom with index - just returns the set with the index in it. diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py index dfddde02a2..6e9ea2ba7f 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py @@ -15,6 +15,7 @@ # from typing import Union from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.MolecularDynamics.Trajectory import Trajectory __all__ = [ @@ -28,7 +29,7 @@ def select_primary_amine( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects the N and H atoms of all primary amines. @@ -44,6 +45,7 @@ def select_primary_amine( Union[set[int], bool] The atom indices of the matched atoms or a bool if checking match. """ + system = trajectory.chemical_system pattern = "[#7X3;H2;!$([#7][#6X3][!#6]);!$([#7][#6X2][!#6])](~[H])~[H]" if check_exists: return system.has_substructure_match(pattern) @@ -52,7 +54,7 @@ def select_primary_amine( def select_hydroxy( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects the O and H atoms of all hydroxy groups including water. @@ -68,6 +70,7 @@ def select_hydroxy( Union[set[int], bool] The atom indices of the matched atoms or a bool if checking match. """ + system = trajectory.chemical_system pattern = "[#8;H1,H2]~[H]" if check_exists: return system.has_substructure_match(pattern) @@ -76,7 +79,7 @@ def select_hydroxy( def select_methly( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects the C and H atoms of all methyl groups. @@ -92,6 +95,7 @@ def select_methly( Union[set[int], bool] The atom indices of the matched atoms or a bool if checking match. """ + system = trajectory.chemical_system pattern = "[#6;H3](~[H])(~[H])~[H]" if check_exists: return system.has_substructure_match(pattern) @@ -100,7 +104,7 @@ def select_methly( def select_phosphate( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects the P and O atoms of all phosphate groups. @@ -116,6 +120,7 @@ def select_phosphate( set[int] The atom indices of the matched atoms or a bool if checking match. """ + system = trajectory.chemical_system pattern = "[#15X4](~[#8])(~[#8])(~[#8])~[#8]" if check_exists: return system.has_substructure_match(pattern) @@ -124,7 +129,7 @@ def select_phosphate( def select_sulphate( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects the S and O atoms of all sulphate groups. @@ -140,6 +145,7 @@ def select_sulphate( Union[set[int], bool] The atom indices of the matched atoms or a bool if checking match. """ + system = trajectory.chemical_system pattern = "[#16X4](~[#8])(~[#8])(~[#8])~[#8]" if check_exists: return system.has_substructure_match(pattern) @@ -148,7 +154,7 @@ def select_sulphate( def select_thiol( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects the S and H atoms of all thiol groups. @@ -164,6 +170,7 @@ def select_thiol( Union[set[int], bool] The atom indices of the matched atoms or a bool if checking match. """ + system = trajectory.chemical_system pattern = "[#16X2;H1]~[H]" if check_exists: return system.has_substructure_match(pattern) diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/molecule_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/molecule_selectors.py index eeab32e155..68bafcb177 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/molecule_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/molecule_selectors.py @@ -15,6 +15,7 @@ # from typing import Union from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.MolecularDynamics.Trajectory import Trajectory __all__ = [ @@ -23,7 +24,7 @@ def select_water( - system: ChemicalSystem, check_exists: bool = False + trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects the O and H atoms of all water molecules. @@ -39,6 +40,7 @@ def select_water( Union[set[int], bool] The atom indices of the matched atoms or a bool if checking match. """ + system = trajectory.chemical_system pattern = "[#8X2;H2](~[H])~[H]" if check_exists: return system.has_substructure_match(pattern) diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py index fd91c3beb4..75b5905125 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py @@ -17,6 +17,8 @@ import copy from typing import Union from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.MolecularDynamics.Trajectory import Trajectory +from MDANSE.MolecularDynamics.Trajectory import Trajectory from MDANSE.Framework.AtomSelector.all_selector import select_all from MDANSE.Framework.AtomSelector.atom_selectors import * from MDANSE.Framework.AtomSelector.group_selectors import * @@ -82,14 +84,16 @@ class Selector: "index": "index", } - def __init__(self, system: ChemicalSystem) -> None: + def __init__(self, trajectory: Trajectory) -> None: """ Parameters ---------- - system: ChemicalSystem + trajectory: Trajectory The chemical system to apply the selection to. """ + system = trajectory.chemical_system self.system = system + self.trajectory = trajectory self.all_idxs = set([at.index for at in system.atom_list]) self.settings = copy.deepcopy(self._default) @@ -101,7 +105,7 @@ def __init__(self, system: ChemicalSystem) -> None: [ symbol for symbol in symbols - if select_hs_on_element(system, symbol, check_exists=True) + if select_hs_on_element(trajectory, symbol, check_exists=True) ] ), "name": set([at.name for at in system.atom_list]), @@ -177,7 +181,7 @@ def get_idxs(self) -> set[int]: if not switch: continue - idxs.update(self._funcs[k](self.system, **arg)) + idxs.update(self._funcs[k](self.trajectory, **arg)) return idxs @@ -208,7 +212,7 @@ def update_with_idxs(self, idxs: set[int]) -> None: if not switch: continue - selection = self._funcs[k](self.system, **arg) + selection = self._funcs[k](self.trajectory, **arg) if idxs.issuperset(selection): added.update(selection) continue diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py index 679d904f45..481eb45601 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py @@ -14,7 +14,6 @@ # along with this program. If not, see . # import operator -from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Framework.Configurators.IConfigurator import IConfigurator from MDANSE.Framework.AtomSelector import Selector @@ -76,7 +75,7 @@ def configure(self, value: str) -> None: self["names"] = [at.symbol for at in selectedAtoms] self["unique_names"] = sorted(set(self["names"])) self["masses"] = [ - [ATOMS_DATABASE.get_atom_property(n, "atomic_weight")] + [trajConfig["instance"].get_atom_property(n, "atomic_weight")] for n in self["names"] ] if self["selection_length"] == 0: diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py index dad0cebcd6..d4b52305bd 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py @@ -153,7 +153,7 @@ def configure(self, value: str): self.error_status = "Inputted setting not valid - atom index not found in the current system." return - if element not in ATOMS_DATABASE: + if element not in traj_config["instance"].atoms_in_database: self.error_status = ( f"the element {element} is not registered in the database" ) @@ -164,7 +164,7 @@ def configure(self, value: str): atomSelConfigurator = self._configurable[self._dependencies["atom_selection"]] atomSelConfigurator["unique_names"] = sorted(set(atomSelConfigurator["names"])) atomSelConfigurator["masses"] = [ - [ATOMS_DATABASE.get_atom_property(n, "atomic_weight")] + [traj_config["instance"].get_atom_property(n, "atomic_weight")] for n in atomSelConfigurator["names"] ] self.error_status = "OK" diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/WeightsConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/WeightsConfigurator.py index 370be33cdd..ffa7853fb7 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/WeightsConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/WeightsConfigurator.py @@ -86,6 +86,9 @@ def configure(self, value): :type value: one of the numeric properties of MDANSE.Data.ElementsDatabase.ElementsDatabase """ self._original_input = value + self._trajectory = self._configurable[self._dependencies["trajectory"]][ + "instance" + ] if not isinstance(value, str): self.error_status = "Invalid type for weight. Must be a string." @@ -96,7 +99,7 @@ def configure(self, value): if value in self._aliases.keys(): value = self._aliases[value] - if not value in ATOMS_DATABASE.numeric_properties: + if value not in self._trajectory.properties_in_database: self.error_status = ( f"weight {value} is not registered as a valid numeric property." ) @@ -112,7 +115,7 @@ def get_weights(self): for i in range(ascfg["selection_length"]): name = ascfg["names"][i] for el in ascfg["elements"][i]: - p = ATOMS_DATABASE.get_atom_property(el, self["property"]) + p = self._trajectory.get_atom_property(el, self["property"]) if name in weights: weights[name] += p else: diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Density.py b/MDANSE/Src/MDANSE/Framework/Jobs/Density.py index 552b507b15..89e4fd6a11 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Density.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Density.py @@ -18,7 +18,6 @@ import numpy as np -from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Trajectory import sorted_atoms @@ -143,7 +142,9 @@ def run_step(self, index): mass_density = ( sum( [ - ATOMS_DATABASE.get_atom_property(s, "atomic_weight") + self.configuration["trajectory"]["instance"].get_atom_property( + s, "atomic_weight" + ) for s in self._symbols ] ) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py b/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py index e54585f5f4..94743012fc 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py @@ -23,7 +23,6 @@ import numpy as np -from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Core.Error import Error from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Framework.OutputVariables.IOutputVariable import IOutputVariable @@ -137,23 +136,43 @@ def initialize(self): self._mcStasPhysicalParameters = {"density": 0.0} self._mcStasPhysicalParameters["V_rho"] = 0.0 self._mcStasPhysicalParameters["weight"] = sum( - [ATOMS_DATABASE.get_atom_property(s, "atomic_weight") for s in symbols] + [ + self.configuration["trajectory"]["instance"].get_atom_property( + s, "atomic_weight" + ) + for s in symbols + ] ) self._mcStasPhysicalParameters["sigma_abs"] = ( np.mean( - [ATOMS_DATABASE.get_atom_property(s, "xs_absorption") for s in symbols] + [ + self.configuration["trajectory"]["instance"].get_atom_property( + s, "xs_absorption" + ) + for s in symbols + ] ) * MCSTAS_UNITS_LUT["nm2"] ) self._mcStasPhysicalParameters["sigma_coh"] = ( np.mean( - [ATOMS_DATABASE.get_atom_property(s, "xs_coherent") for s in symbols] + [ + self.configuration["trajectory"]["instance"].get_atom_property( + s, "xs_coherent" + ) + for s in symbols + ] ) * MCSTAS_UNITS_LUT["nm2"] ) self._mcStasPhysicalParameters["sigma_inc"] = ( np.mean( - [ATOMS_DATABASE.get_atom_property(s, "xs_incoherent") for s in symbols] + [ + self.configuration["trajectory"]["instance"].get_atom_property( + s, "xs_incoherent" + ) + for s in symbols + ] ) * MCSTAS_UNITS_LUT["nm2"] ) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py index 6b65f337c5..cb827cde9e 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py @@ -18,7 +18,6 @@ import numpy as np -from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Core.Error import Error from MDANSE.Framework.Jobs.IJob import IJob @@ -390,8 +389,12 @@ def finalize(self): # Compute coherent functions and structure factor for pair in self._elementsPairs: - bi = ATOMS_DATABASE.get_atom_property(pair[0], "b_coherent") - bj = ATOMS_DATABASE.get_atom_property(pair[1], "b_coherent") + bi = self.configuration["trajectory"]["instance"].get_atom_property( + pair[0], "b_coherent" + ) + bj = self.configuration["trajectory"]["instance"].get_atom_property( + pair[1], "b_coherent" + ) ni = nAtomsPerElement[pair[0]] nj = nAtomsPerElement[pair[1]] ci = ni / nTotalAtoms @@ -426,7 +429,9 @@ def finalize(self): # Compute incoherent functions and structure factor for element, ni in nAtomsPerElement.items(): - bi = ATOMS_DATABASE.get_atom_property(element, "b_incoherent2") + bi = self.configuration["trajectory"]["instance"].get_atom_property( + element, "b_incoherent2" + ) ni = nAtomsPerElement[element] ci = ni / nTotalAtoms diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py index efb8875074..0f48e33123 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py @@ -20,7 +20,6 @@ import h5py -from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Chemistry.ChemicalEntity import AtomCluster from MDANSE.Framework.Jobs.IJob import IJob, JobError from MDANSE.Mathematics.LinearAlgebra import Quaternion, Vector diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py index 5ed7947b91..0e116da36a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py @@ -18,7 +18,6 @@ import numpy as np -from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Geometry import generate_sphere_points from MDANSE.Extensions import sas_fast_calc @@ -108,7 +107,9 @@ def initialize(self): [ ( at.index, - ATOMS_DATABASE.get_atom_property(at.symbol, "covalent_radius"), + self.configuration["trajectory"]["instance"].get_atom_property( + at.symbol, "covalent_radius" + ), ) for at in self.configuration["trajectory"][ "instance" diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py b/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py index 740c0a5581..59442f0c59 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py @@ -18,7 +18,6 @@ import numpy as np -from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Framework.Units import measure from MDANSE.Mathematics.Signal import differentiate @@ -133,7 +132,9 @@ def run_step(self, index): symbol = atom.symbol - mass = ATOMS_DATABASE.get_atom_property(symbol, "atomic_weight") + mass = self.configuration["trajectory"]["instance"].get_atom_property( + symbol, "atomic_weight" + ) trajectory = self.configuration["trajectory"]["instance"] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py index 254f492f13..c33bc257a1 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py @@ -18,25 +18,24 @@ import numpy as np -from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Framework.Jobs.DistanceHistogram import DistanceHistogram from MDANSE.Mathematics.Arithmetic import weight -def atomic_scattering_factor(element, qvalues): +def atomic_scattering_factor(element, qvalues, trajectory): a = np.empty((4,), dtype=np.float64) - a[0] = ATOMS_DATABASE.get_atom_property(element, "xray_asf_a1") - a[1] = ATOMS_DATABASE.get_atom_property(element, "xray_asf_a2") - a[2] = ATOMS_DATABASE.get_atom_property(element, "xray_asf_a3") - a[3] = ATOMS_DATABASE.get_atom_property(element, "xray_asf_a4") + a[0] = trajectory.get_atom_property(element, "xray_asf_a1") + a[1] = trajectory.get_atom_property(element, "xray_asf_a2") + a[2] = trajectory.get_atom_property(element, "xray_asf_a3") + a[3] = trajectory.get_atom_property(element, "xray_asf_a4") b = np.empty((4,), dtype=np.float64) - b[0] = ATOMS_DATABASE.get_atom_property(element, "xray_asf_b1") - b[1] = ATOMS_DATABASE.get_atom_property(element, "xray_asf_b2") - b[2] = ATOMS_DATABASE.get_atom_property(element, "xray_asf_b3") - b[3] = ATOMS_DATABASE.get_atom_property(element, "xray_asf_b4") + b[0] = trajectory.get_atom_property(element, "xray_asf_b1") + b[1] = trajectory.get_atom_property(element, "xray_asf_b2") + b[2] = trajectory.get_atom_property(element, "xray_asf_b3") + b[3] = trajectory.get_atom_property(element, "xray_asf_b4") - c = ATOMS_DATABASE.get_atom_property(element, "xray_asf_c") + c = trajectory.get_atom_property(element, "xray_asf_c") return c + np.sum( a[:, np.newaxis] @@ -192,7 +191,14 @@ def finalize(self): ) asf = dict( - (k, atomic_scattering_factor(k, self._outputData["q"])) + ( + k, + atomic_scattering_factor( + k, + self._outputData["q"], + self.configuration["trajectory"]["instance"], + ), + ) for k in list(nAtomsPerElement.keys()) ) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index d46c5a1104..aab3e73816 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -281,8 +281,16 @@ def has_variable(self, variable: str) -> bool: """ return self._trajectory.has_variable(variable) - def atom_property(self, atom_symbol: str, property: str): - return self._trajectory.atom_property(atom_symbol, property) + def get_atom_property(self, atom_symbol: str, property: str): + return self._trajectory.get_atom_property(atom_symbol, property) + + @property + def atoms_in_database(self) -> List[str]: + return self._trajectory.atoms_in_database() + + @property + def properties_in_database(self) -> List[str]: + return self._trajectory.properties_in_database() @property def chemical_system(self): @@ -426,21 +434,30 @@ def write_atom_properties(self, symbol: str, properties: Dict[str, Any]): break new_labels = [str(x) for x in properties.keys()] for label in new_labels: - if label not in label_dataset: + if label.encode("utf-8") not in label_dataset: label_dataset[next_index] = label next_index += 1 mapping = { - property_label: index + property_label.decode("utf-8"): index for index, property_label in enumerate(label_dataset[:]) } - atom_dataset = group.create_dataset(symbol, data=200 * [-1]) + atom_dataset = group.create_dataset(symbol, data=200 * [-1.0]) for key, value in properties.items(): try: float(value) except ValueError: continue + except TypeError: + continue else: - atom_dataset[mapping[key]] = value + try: + atom_dataset[mapping[key]] = value + except KeyError: + print(f"MAPPING: {mapping}") + print(f"label dataset: {label_dataset[:]}") + import sys + + sys.exit() colour = [int(x) for x in properties["color"].split(";")] atom_dataset[mapping["color"]] = ( 0x10000 * colour[0] + 0x100 * colour[1] + colour[2] @@ -452,7 +469,7 @@ def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): self.write_atom_properties(atom_symbol, property_dict) def write_standard_atom_database(self): - symbols = list(np.unique(self._chemical_system.atom_list)) + symbols = list(np.unique([at.symbol for at in self._chemical_system.atom_list])) database = ATOMS_DATABASE for atom_symbol in symbols: property_dict = database.get_property_dict(atom_symbol) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py index c4ca42d668..859ef2a9b3 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py @@ -131,130 +131,6 @@ def brute_formula( return formula -def build_connectivity( - chemical_system: ChemicalSystem, tolerance: float = 0.05 -) -> None: - """ - Creates bonds between atoms within each atom cluster as well as between loose atoms. Bonds are created only between - atoms whose covalent radii overlap, i.e. for whose the sum of their covalent radii plus the tolerance is smaller - than their distance. Bonds are created only between atoms within a - :class: `MDANSE.Chemistry.ChemicalEntity.AtomCluster` or between loose atoms (atoms that are not part of another - chemical entity or which are the only atom in their chemical entity). No bonds are created between atoms of other - chemical entities (unless it's the only atom in it), and no bonds are created between atoms in different atom - clusters or between atoms in an entity and loose atoms, regardless of their positions. - - NOTE: Periodic boundary conditions are ignored in this function; bonds are not created across PBC, only within. - - Please note that the coordinates of atoms are taken from the configuration registered in the provided chemical - system. - - :param chemical_system: the chemical system in which bonds are to be created - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` - - :param tolerance: the tolerance used for defining whether two atoms are bonded in nm - :type tolerance: float - - :return: None - - :Example: - - >>> from MDANSE.Chemistry.ChemicalEntity import Atom, AtomCluster, AtomGroup, Molecule, ChemicalSystem - >>> from MDANSE.MolecularDynamics.Configuration import RealConfiguration - >>> import numpy as np - >>> - >>> cs = ChemicalSystem() - >>> - >>> # Atoms in a Molecule object will not be changed - >>> molecule = Molecule('WAT', 'water') - >>> - >>> # Atoms in atom clusters and loose atoms as well as the atom group as it has only one atom will be bonded - >>> # if appropriate. All the atoms here are H atoms whose covalent radius is 0.023 in MDANSE atom database - >>> atom = Atom(name='loose atom') - >>> cluster = AtomCluster('name', [Atom(name=f'cluster atom {i}') for i in range(4)]) - >>> group = AtomGroup([Atom(name='group atom', parent=cs)]) - >>> - >>> for entity in [molecule, atom, cluster, group]: - >>> cs.add_chemical_entity(entity) - >>> - >>> # The coordinates of all the previously defined particles, in the order they were added to the chemical system - >>> coords = np.array([[1, 1.05, 1], [1, 0.98, 1], [1, 1.12, 1], - [1, 1, 1.02], - [1, 1, 1], [1.044, 1, 1], [0.95, 1, 1], [1.055, 1, 1], - [1, 1, 1.06]]) - >>> configuration = RealConfiguration(cs, coords) - >>> cs.configuration = configuration - >>> - >>> build_connectivity(cs, 0.005) - >>> - >>> # The bonding of atoms in molecule has not changed even though. by coordinates, some are within bonding distance - >>> # of some of the other atoms. - >>> molecule['OW'].bonds - [Atom(name='HW2'), Atom(name='HW1')] - >>> molecule['HW2'].bonds - [Atom(name='OW')] - >>> molecule['HW1'].bonds - [Atom(name='OW')] - >>> - >>> # The loose atom is within the bonding distance of the first atom in the cluster, but no bond is created between - >>> # them since bonds are created only in atoms within each cluster and between other atoms separately. A bond is, - >>> # however created between the loose atom and the atom in the atom group since they are within bonding distance - >>> # and are considered to be 'other' atoms (not withing a cluster but not within a large structure). - >>> atom.bonds - [Atom(name='group atom')] - >>> group._atoms[0].bonds - [Atom(name='loose atom')] - >>> - >>> # Atoms are bonded purely based on distance (sum of the two atoms' covalent radii + tolerance) regardless of the - >>> # element, so it is possible to end up in a chemically unfeasible situation such as this chain of 4 H atoms: - >>> cluster[0].bonds - [Atom(name='cluster atom 1'), Atom(name='cluster atom 2')] - >>> cluster[1].bonds - [Atom(name='cluster atom 0'), Atom(name='cluster atom 3')] - >>> cluster[2].bonds - [Atom(name='cluster atom 0')] - >>> cluster[3].bonds - [Atom(name='cluster atom 1')] - """ - - conf = chemical_system.configuration - - atom_clusters = [] - single_atoms_objects = [] - - # Find all atom clusters, loose atoms, and one-atom objects - for ce in chemical_system.chemical_entities: - if isinstance(ce, Atom): - single_atoms_objects.append(ce) - elif isinstance(ce, AtomCluster): - atom_clusters.append(ce) - else: - if ce.number_of_atoms == 1: - single_atoms_objects.extend(ce.atom_list) - - if single_atoms_objects: - atom_clusters.append(AtomCluster("", single_atoms_objects, parentless=True)) - - for ce in atom_clusters: - atoms = sorted(ce.atom_list, key=operator.attrgetter("index")) - - n_atoms = len(atoms) - indexes = [at.index for at in atoms] - coords = conf.to_real_coordinates()[indexes, :] - cov_radii = np.zeros((n_atoms,), dtype=np.float64) - for i, at in enumerate(atoms): - cov_radii[i] = ATOMS_DATABASE.get_atom_property( - at.symbol.capitalize(), "covalent_radius" - ) - - bonds = fast_calculation.cpt_cluster_connectivity_nopbc( - coords, cov_radii, tolerance - ) - - for idx1, idx2 in bonds: - atoms[idx1].bonds.append(atoms[idx2]) - atoms[idx2].bonds.append(atoms[idx1]) - - def find_atoms_in_molecule( chemical_system: ChemicalSystem, entity_name: str, diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index 1989acf72b..b77b65eec7 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -14,6 +14,7 @@ # along with this program. If not, see . # +from typing import List import os import numpy as np @@ -553,8 +554,14 @@ def has_variable(self, variable: str) -> bool: else: return False - def atom_property(self, atom_symbol: str, property: str): - raise KeyError("H5MD trajectory does not store atom information") + def get_atom_property(self, atom_symbol: str, property: str): + return ATOMS_DATABASE.get_atom_property(atom_symbol, property) + + def atoms_in_database(self) -> List[str]: + return ATOMS_DATABASE.atoms + + def properties_in_database(self) -> List[str]: + return ATOMS_DATABASE.properties @property def chemical_system(self): diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 4a784a2cd4..46ad251ff5 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -14,6 +14,7 @@ # along with this program. If not, see . # import os +from typing import List import numpy as np import h5py @@ -264,12 +265,17 @@ def read_com_trajectory( last = len(self) indexes = [at.index for at in atoms] - masses = np.array( - [ - ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") - for at in atoms - ] - ) + try: + masses = np.array( + [self.get_atom_property(at.symbol, "atomic_weight") for at in atoms] + ) + except KeyError: + masses = np.array( + [ + ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") + for at in atoms + ] + ) grp = self._h5_file["/configuration"] coords = grp["coordinates"][first:last:step, :, :].astype(np.float64) @@ -438,8 +444,29 @@ def has_variable(self, variable: str) -> bool: else: return False - def atom_property(self, atom_symbol: str, property: str): - return self._h5_file[f"/atom_database/{atom_symbol}"].attrs[property] + def get_atom_property(self, symbol: str, property: str): + if "atom_database" not in self._h5_file: + return ATOMS_DATABASE.get_atom_property(symbol, property) + index = np.where( + self._h5_file["/atom_database/property_labels"][:] + == property.encode("utf-8") + ).flatten()[0] + return self._h5_file[f"/atom_database/{symbol}"][index] + + def atoms_in_database(self) -> List[str]: + if "atom_database" not in self._h5_file: + return ATOMS_DATABASE.atoms + else: + return list(self._h5_file["/atom_database"].keys()) + + def properties_in_database(self) -> List[str]: + if "atom_database" not in self._h5_file: + return ATOMS_DATABASE.properties + else: + return list( + label.encode("utf-8") + for label in self._h5_file["/atom_database/property_labels"] + ) @property def chemical_system(self): diff --git a/MDANSE/Tests/UnitTests/test_trajectory_utils.py b/MDANSE/Tests/UnitTests/test_trajectory_utils.py index ca24bcc0b8..9aa70dea73 100644 --- a/MDANSE/Tests/UnitTests/test_trajectory_utils.py +++ b/MDANSE/Tests/UnitTests/test_trajectory_utils.py @@ -22,47 +22,6 @@ def test_brute_formula(self): self.assertEqual("H2O1", brute_formula(m, "")) self.assertEqual("H2O", brute_formula(m, "", True)) - def test_build_connectivity(self): - cs = ChemicalSystem() - - m = Molecule("WAT", "w") - ac = AtomCluster("ac", [Atom(), Atom(), Atom(), Atom()]) - a = Atom() - ag = AtomGroup([Atom(parent=cs)]) - - for ce in [m, ac, a, ag]: - cs.add_chemical_entity(ce) - - coords = np.array( - [ - [1, 1.05, 1], - [1, 0.98, 1], - [1, 1.12, 1], - [1, 1, 1], - [1.044, 1, 1], - [0.95, 1, 1], - [1.055, 1, 1], - [1, 1, 1.02], - [1, 1, 1.06], - ] - ) - conf = RealConfiguration(cs, coords) - cs.configuration = conf - - build_connectivity(cs, 0.005) - - self.assertEqual([m["OW"]], m["HW1"].bonds) - self.assertEqual([m["HW1"], m["HW2"]], m["OW"].bonds) - self.assertEqual([m["OW"]], m["HW2"].bonds) - - self.assertEqual([ac[1].index, ac[2].index], [at.index for at in ac[0].bonds]) - self.assertEqual([ac[0].index, ac[3].index], [at.index for at in ac[1].bonds]) - self.assertEqual([ac[0].index], [at.index for at in ac[2].bonds]) - self.assertEqual([ac[1].index], [at.index for at in ac[3].bonds]) - - self.assertEqual([ag._atoms[0].index], [at.index for at in a.bonds]) - self.assertEqual([a.index], [at.index for at in ag._atoms[0].bonds]) - def test_find_atoms_in_molecule(self): m1 = Molecule("WAT", "water") m2 = Molecule("WAT", "water") From 26e1e44af4994b094b017bc84538b5a5a3a0564f Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 21 Nov 2024 14:26:58 +0000 Subject: [PATCH 05/82] Make weights configurator depend on trajectory --- MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py | 4 +++- .../Framework/Configurators/AtomSelectionConfigurator.py | 2 +- MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py | 5 ++++- MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py | 7 ++++++- MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py | 7 ++++++- .../Framework/Jobs/ElasticIncoherentStructureFactor.py | 5 ++++- .../Jobs/GaussianDynamicIncoherentStructureFactor.py | 5 ++++- .../Framework/Jobs/GeneralAutoCorrelationFunction.py | 7 ++++++- MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py | 7 ++++++- .../Framework/Jobs/PositionAutoCorrelationFunction.py | 7 ++++++- MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py | 5 ++++- MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py | 1 + .../Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py | 7 ++++++- MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py | 7 ++++++- .../Framework/Jobs/VelocityAutoCorrelationFunction.py | 7 ++++++- 15 files changed, 69 insertions(+), 14 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py index 75b5905125..a58b9b1a27 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py @@ -120,7 +120,9 @@ def __init__(self, trajectory: Trajectory) -> None: for k1 in v0.keys(): self.match_exists[k0][k1] = True else: - self.match_exists[k0] = self._funcs[k0](self.system, check_exists=True) + self.match_exists[k0] = self._funcs[k0]( + self.trajectory, check_exists=True + ) def reset_settings(self) -> None: """Resets the settings back to the defaults.""" diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py index 481eb45601..86c29c86ca 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py @@ -48,7 +48,7 @@ def configure(self, value: str) -> None: self.error_status = "Invalid input value." return - selector = Selector(trajConfig["instance"].chemical_system) + selector = Selector(trajConfig["instance"]) if not selector.check_valid_json_settings(value): self.error_status = "Invalid JSON string." return diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py b/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py index d9f4c62aa2..4a85cd14d7 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py @@ -76,7 +76,10 @@ class DensityOfStates(IJob): "WeightsConfigurator", { "default": "atomic_weight", - "dependencies": {"atom_selection": "atom_selection"}, + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + }, }, ) settings["output_files"] = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py b/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py index a6f2b51d72..03453f8084 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py @@ -70,7 +70,12 @@ class DensityProfile(IJob): settings["dr"] = ("FloatConfigurator", {"default": 0.01, "mini": 1.0e-9}) settings["weights"] = ( "WeightsConfigurator", - {"dependencies": {"atom_selection": "atom_selection"}}, + { + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + } + }, ) settings["output_files"] = ( "OutputFilesConfigurator", diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py index 47802dd18a..26c92748c4 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py @@ -69,7 +69,12 @@ class DistanceHistogram(IJob): ) settings["weights"] = ( "WeightsConfigurator", - {"dependencies": {"atom_selection": "atom_selection"}}, + { + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + } + }, ) settings["output_files"] = ( "OutputFilesConfigurator", diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py index ef1c022a71..164a5b93ce 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py @@ -84,7 +84,10 @@ class ElasticIncoherentStructureFactor(IJob): "WeightsConfigurator", { "default": "b_incoherent2", - "dependencies": {"atom_selection": "atom_selection"}, + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + }, }, ) settings["output_files"] = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py index 8b2f9b7127..2fd0b0fe77 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py @@ -84,7 +84,10 @@ class GaussianDynamicIncoherentStructureFactor(IJob): "WeightsConfigurator", { "default": "b_incoherent2", - "dependencies": {"atom_selection": "atom_selection"}, + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + }, }, ) settings["output_files"] = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py index b13a500913..79532e8728 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py @@ -63,7 +63,12 @@ class GeneralAutoCorrelationFunction(IJob): settings["normalize"] = ("BooleanConfigurator", {"default": False}) settings["weights"] = ( "WeightsConfigurator", - {"dependencies": {"atom_selection": "atom_selection"}}, + { + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + } + }, ) settings["output_files"] = ( "OutputFilesConfigurator", diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py b/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py index 89f2ffac29..72696e8968 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py @@ -92,7 +92,12 @@ class MeanSquareDisplacement(IJob): ) settings["weights"] = ( "WeightsConfigurator", - {"dependencies": {"atom_selection": "atom_selection"}}, + { + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + } + }, ) settings["output_files"] = ( "OutputFilesConfigurator", diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py index 5b40c2addb..5f6182915c 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py @@ -74,7 +74,12 @@ class PositionAutoCorrelationFunction(IJob): ) settings["weights"] = ( "WeightsConfigurator", - {"dependencies": {"atom_selection": "atom_selection"}}, + { + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + } + }, ) settings["output_files"] = ( "OutputFilesConfigurator", diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py b/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py index 9ebc6d34cd..eaa5eb2883 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py @@ -71,7 +71,10 @@ class PositionPowerSpectrum(IJob): "WeightsConfigurator", { "default": "atomic_weight", - "dependencies": {"atom_selection": "atom_selection"}, + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + }, }, ) settings["output_files"] = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py index 5e20929d7a..5d0d413b4d 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py @@ -77,6 +77,7 @@ class StaticStructureFactor(DistanceHistogram): { "default": "b_coherent", "dependencies": { + "trajectory": "trajectory", "atom_selection": "atom_selection", "atom_transmutation": "atom_transmutation", }, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py index 4cdad36be0..acc6d3ac62 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py @@ -69,7 +69,12 @@ class VanHoveFunctionDistinct(IJob): ) settings["weights"] = ( "WeightsConfigurator", - {"dependencies": {"atom_selection": "atom_selection"}}, + { + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + } + }, ) settings["output_files"] = ( "OutputFilesConfigurator", diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py index 056c78b9c1..5325ae42ef 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py @@ -66,7 +66,12 @@ class VanHoveFunctionSelf(IJob): ) settings["weights"] = ( "WeightsConfigurator", - {"dependencies": {"atom_selection": "atom_selection"}}, + { + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + } + }, ) settings["output_files"] = ( "OutputFilesConfigurator", diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py index 55c96ed2f5..0ce2d9681e 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py @@ -90,7 +90,12 @@ class VelocityAutoCorrelationFunction(IJob): ) settings["weights"] = ( "WeightsConfigurator", - {"dependencies": {"atom_selection": "atom_selection"}}, + { + "dependencies": { + "trajectory": "trajectory", + "atom_selection": "atom_selection", + } + }, ) settings["output_files"] = ( "OutputFilesConfigurator", From 2d92969281054585e0aeb73f46effbde9bf12cb9 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 21 Nov 2024 15:29:54 +0000 Subject: [PATCH 06/82] Add types to the database --- .../Framework/AtomSelector/all_selector.py | 1 - .../Framework/AtomSelector/group_selectors.py | 1 - .../AtomSelector/molecule_selectors.py | 1 - .../MDANSE/MolecularDynamics/Trajectory.py | 26 ++-- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 10 +- .../AtomSelector/test_all_selector.py | 17 +-- .../AtomSelector/test_atom_selectors.py | 53 ++++--- .../AtomSelector/test_group_selectors.py | 42 +++--- .../AtomSelector/test_molecule_selectors.py | 21 ++- .../UnitTests/AtomSelector/test_selector.py | 137 +++++++++--------- MDANSE/Tests/UnitTests/Data/1gip.mdt | Bin 0 -> 270793 bytes MDANSE/Tests/UnitTests/Data/2vb1.mdt | Bin 0 -> 7866502 bytes .../Tests/UnitTests/test_atomic_trajectory.py | 2 +- 13 files changed, 155 insertions(+), 156 deletions(-) create mode 100644 MDANSE/Tests/UnitTests/Data/1gip.mdt create mode 100644 MDANSE/Tests/UnitTests/Data/2vb1.mdt diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py index 1e462df7d6..35ca322003 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py @@ -14,7 +14,6 @@ # along with this program. If not, see . # from typing import Union -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.MolecularDynamics.Trajectory import Trajectory diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py index 6e9ea2ba7f..e411e244a9 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py @@ -14,7 +14,6 @@ # along with this program. If not, see . # from typing import Union -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.MolecularDynamics.Trajectory import Trajectory diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/molecule_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/molecule_selectors.py index 68bafcb177..366f599833 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/molecule_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/molecule_selectors.py @@ -14,7 +14,6 @@ # along with this program. If not, see . # from typing import Union -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.MolecularDynamics.Trajectory import Trajectory diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index aab3e73816..45047e631b 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -414,18 +414,26 @@ def __init__( else: self._initial_charges = initial_charges - def write_atom_properties(self, symbol: str, properties: Dict[str, Any]): + def write_atom_properties( + self, symbol: str, properties: Dict[str, Any], ptypes: Dict[str, str] + ): if "atom_database" not in self._h5_file.keys(): group = self._h5_file.create_group("/atom_database") else: group = self._h5_file["/atom_database"] + string_dt = h5py.special_dtype(vlen=str) if "property_labels" not in group: - string_dt = h5py.special_dtype(vlen=str) label_dataset = group.create_dataset( "property_labels", data=200 * [""], dtype=string_dt ) else: label_dataset = self._h5_file["/atom_database/property_labels"] + if "property_types" not in group: + type_dataset = group.create_dataset( + "property_types", data=200 * [""], dtype=string_dt + ) + else: + type_dataset = self._h5_file["/atom_database/property_types"] next_index = 0 for label in label_dataset[:]: if len(label) > 0: @@ -436,6 +444,7 @@ def write_atom_properties(self, symbol: str, properties: Dict[str, Any]): for label in new_labels: if label.encode("utf-8") not in label_dataset: label_dataset[next_index] = label + type_dataset[next_index] = ptypes[label] next_index += 1 mapping = { property_label.decode("utf-8"): index @@ -450,14 +459,7 @@ def write_atom_properties(self, symbol: str, properties: Dict[str, Any]): except TypeError: continue else: - try: - atom_dataset[mapping[key]] = value - except KeyError: - print(f"MAPPING: {mapping}") - print(f"label dataset: {label_dataset[:]}") - import sys - - sys.exit() + atom_dataset[mapping[key]] = value colour = [int(x) for x in properties["color"].split(";")] atom_dataset[mapping["color"]] = ( 0x10000 * colour[0] + 0x100 * colour[1] + colour[2] @@ -466,14 +468,14 @@ def write_atom_properties(self, symbol: str, properties: Dict[str, Any]): def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): for atom_symbol in symbols: property_dict = database.get_property_dict(atom_symbol) - self.write_atom_properties(atom_symbol, property_dict) + self.write_atom_properties(atom_symbol, property_dict, database._properties) def write_standard_atom_database(self): symbols = list(np.unique([at.symbol for at in self._chemical_system.atom_list])) database = ATOMS_DATABASE for atom_symbol in symbols: property_dict = database.get_property_dict(atom_symbol) - self.write_atom_properties(atom_symbol, property_dict) + self.write_atom_properties(atom_symbol, property_dict, database._properties) def _dump_chemical_system(self): """Dump the chemical system to the trajectory file.""" diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 46ad251ff5..5ba16d99a4 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -447,11 +447,17 @@ def has_variable(self, variable: str) -> bool: def get_atom_property(self, symbol: str, property: str): if "atom_database" not in self._h5_file: return ATOMS_DATABASE.get_atom_property(symbol, property) + elif symbol not in self._h5_file["/atom_database"]: + return ATOMS_DATABASE.get_atom_property(symbol, property) index = np.where( self._h5_file["/atom_database/property_labels"][:] == property.encode("utf-8") - ).flatten()[0] - return self._h5_file[f"/atom_database/{symbol}"][index] + )[0].flatten()[0] + data_type = self._h5_file["/atom_database/property_types"][index] + value = self._h5_file[f"/atom_database/{symbol}"][index] + if data_type == b"int": + return int(value) + return value def atoms_in_database(self) -> List[str]: if "atom_database" not in self._h5_file: diff --git a/MDANSE/Tests/UnitTests/AtomSelector/test_all_selector.py b/MDANSE/Tests/UnitTests/AtomSelector/test_all_selector.py index 186267d514..51c798b98d 100644 --- a/MDANSE/Tests/UnitTests/AtomSelector/test_all_selector.py +++ b/MDANSE/Tests/UnitTests/AtomSelector/test_all_selector.py @@ -1,21 +1,20 @@ import os import pytest -from MDANSE.IO.PDBReader import PDBReader +from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData from MDANSE.Framework.AtomSelector.all_selector import select_all -pbd_2vb1 = os.path.join( - os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.pdb" +traj_2vb1 = os.path.join( + os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.mdt" ) @pytest.fixture(scope="module") -def protein_chemical_system(): - reader = PDBReader(pbd_2vb1) - protein_chemical_system = reader.build_chemical_system() - return protein_chemical_system +def protein_trajectory(): + protein_trajectory = HDFTrajectoryInputData(traj_2vb1) + return protein_trajectory.trajectory -def test_select_all_returns_correct_number_of_atoms_matches(protein_chemical_system): - selection = select_all(protein_chemical_system) +def test_select_all_returns_correct_number_of_atoms_matches(protein_trajectory): + selection = select_all(protein_trajectory) assert len(selection) == 30714 diff --git a/MDANSE/Tests/UnitTests/AtomSelector/test_atom_selectors.py b/MDANSE/Tests/UnitTests/AtomSelector/test_atom_selectors.py index f5047c2fb6..0269df8528 100644 --- a/MDANSE/Tests/UnitTests/AtomSelector/test_atom_selectors.py +++ b/MDANSE/Tests/UnitTests/AtomSelector/test_atom_selectors.py @@ -1,6 +1,6 @@ import os import pytest -from MDANSE.IO.PDBReader import PDBReader +from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData from MDANSE.Framework.AtomSelector.atom_selectors import ( select_element, select_hs_on_heteroatom, @@ -9,83 +9,82 @@ ) -pbd_2vb1 = os.path.join( - os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.pdb" +traj_2vb1 = os.path.join( + os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.mdt" ) @pytest.fixture(scope="module") -def protein_chemical_system(): - reader = PDBReader(pbd_2vb1) - protein_chemical_system = reader.build_chemical_system() - return protein_chemical_system +def protein_trajectory(): + protein_trajectory = HDFTrajectoryInputData(traj_2vb1) + return protein_trajectory.trajectory def test_select_element_returns_true_as_match_exist( - protein_chemical_system, + protein_trajectory, ): - exists = select_element(protein_chemical_system, "S", check_exists=True) + exists = select_element(protein_trajectory, "S", check_exists=True) assert exists def test_select_element_returns_false_as_match_does_not_exist( - protein_chemical_system, + protein_trajectory, ): - exists = select_element(protein_chemical_system, "Si", check_exists=True) + exists = select_element(protein_trajectory, "Si", check_exists=True) assert not exists def test_select_element_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_element(protein_chemical_system, "S") + selection = select_element(protein_trajectory, "S") assert len(selection) == 10 def test_select_hs_on_carbon_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_hs_on_element(protein_chemical_system, "C") + selection = select_hs_on_element(protein_trajectory, "C") assert len(selection) == 696 def test_select_hs_on_nitrogen_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_hs_on_element(protein_chemical_system, "N") + selection = select_hs_on_element(protein_trajectory, "N") assert len(selection) == 243 def test_select_hs_on_oxygen_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_hs_on_element(protein_chemical_system, "O") + selection = select_hs_on_element(protein_trajectory, "O") assert len(selection) == 19184 def test_select_hs_on_sulfur_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_hs_on_element(protein_chemical_system, "S") + selection = select_hs_on_element(protein_trajectory, "S") assert len(selection) == 0 def test_select_hs_on_silicon_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_hs_on_element(protein_chemical_system, "Si") + selection = select_hs_on_element(protein_trajectory, "Si") assert len(selection) == 0 def test_select_hs_on_heteroatom_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_hs_on_heteroatom(protein_chemical_system) + selection = select_hs_on_heteroatom(protein_trajectory) assert len(selection) == 19427 def test_select_dummy_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_dummy(protein_chemical_system) + selection = select_dummy(protein_trajectory) assert len(selection) == 0 diff --git a/MDANSE/Tests/UnitTests/AtomSelector/test_group_selectors.py b/MDANSE/Tests/UnitTests/AtomSelector/test_group_selectors.py index 38c359b26d..14848acea7 100644 --- a/MDANSE/Tests/UnitTests/AtomSelector/test_group_selectors.py +++ b/MDANSE/Tests/UnitTests/AtomSelector/test_group_selectors.py @@ -1,6 +1,6 @@ import os import pytest -from MDANSE.IO.PDBReader import PDBReader +from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData from MDANSE.Framework.AtomSelector.group_selectors import ( select_primary_amine, select_hydroxy, @@ -11,32 +11,30 @@ ) -pbd_2vb1 = os.path.join( - os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.pdb" +traj_2vb1 = os.path.join( + os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.mdt" ) -pbd_1gip = os.path.join( - os.path.dirname(os.path.realpath(__file__)), "..", "Data", "1gip.pdb" +traj_1gip = os.path.join( + os.path.dirname(os.path.realpath(__file__)), "..", "Data", "1gip.mdt" ) @pytest.fixture(scope="module") -def protein_chemical_system(): - reader = PDBReader(pbd_2vb1) - protein_chemical_system = reader.build_chemical_system() - return protein_chemical_system +def protein_trajectory(): + protein_trajectory = HDFTrajectoryInputData(traj_2vb1) + return protein_trajectory.trajectory @pytest.fixture(scope="module") def nucleic_acid_chemical_system(): - reader = PDBReader(pbd_1gip) - nucleic_acid_chemical_system = reader.build_chemical_system() - return nucleic_acid_chemical_system + protein_trajectory = HDFTrajectoryInputData(traj_1gip) + return protein_trajectory.trajectory def test_select_primary_amine_returns_true_as_match_exists( - protein_chemical_system, + protein_trajectory, ): - exists = select_primary_amine(protein_chemical_system, check_exists=True) + exists = select_primary_amine(protein_trajectory, check_exists=True) assert exists @@ -48,21 +46,21 @@ def test_select_sulphate_returns_false_as_match_does_not_exist( def test_select_primary_amine_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_primary_amine(protein_chemical_system) + selection = select_primary_amine(protein_trajectory) assert len(selection) == 117 def test_select_hydroxy_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_hydroxy(protein_chemical_system) + selection = select_hydroxy(protein_trajectory) assert len(selection) == 28786 -def test_select_methyl_returns_correct_number_of_atom_matches(protein_chemical_system): - selection = select_methly(protein_chemical_system) +def test_select_methyl_returns_correct_number_of_atom_matches(protein_trajectory): + selection = select_methly(protein_trajectory) assert len(selection) == 244 @@ -80,6 +78,6 @@ def test_select_sulphate_returns_correct_number_of_atom_matches( assert len(selection) == 0 -def test_select_thiol_returns_correct_number_of_atoms_matches(protein_chemical_system): - selection = select_thiol(protein_chemical_system) +def test_select_thiol_returns_correct_number_of_atoms_matches(protein_trajectory): + selection = select_thiol(protein_trajectory) assert len(selection) == 0 diff --git a/MDANSE/Tests/UnitTests/AtomSelector/test_molecule_selectors.py b/MDANSE/Tests/UnitTests/AtomSelector/test_molecule_selectors.py index c2cdf10e1d..786c41d894 100644 --- a/MDANSE/Tests/UnitTests/AtomSelector/test_molecule_selectors.py +++ b/MDANSE/Tests/UnitTests/AtomSelector/test_molecule_selectors.py @@ -1,30 +1,29 @@ import os import pytest -from MDANSE.IO.PDBReader import PDBReader +from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData from MDANSE.Framework.AtomSelector.molecule_selectors import select_water -pbd_2vb1 = os.path.join( - os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.pdb" +traj_2vb1 = os.path.join( + os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.mdt" ) @pytest.fixture(scope="module") -def protein_chemical_system(): - reader = PDBReader(pbd_2vb1) - protein_chemical_system = reader.build_chemical_system() - return protein_chemical_system +def protein_trajectory(): + protein_trajectory = HDFTrajectoryInputData(traj_2vb1) + return protein_trajectory.trajectory def test_select_water_returns_true_as_match_exists( - protein_chemical_system, + protein_trajectory, ): - exists = select_water(protein_chemical_system, check_exists=True) + exists = select_water(protein_trajectory, check_exists=True) assert exists def test_select_water_returns_correct_number_of_atom_matches( - protein_chemical_system, + protein_trajectory, ): - selection = select_water(protein_chemical_system) + selection = select_water(protein_trajectory) assert len(selection) == 28746 diff --git a/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py b/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py index c14bb298cd..bf54ec8dd8 100644 --- a/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py +++ b/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py @@ -1,31 +1,30 @@ import os import pytest -from MDANSE.IO.PDBReader import PDBReader +from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData from MDANSE.Framework.AtomSelector.selector import Selector -pbd_2vb1 = os.path.join( - os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.pdb" +traj_2vb1 = os.path.join( + os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.mdt" ) @pytest.fixture(scope="module") -def protein_chemical_system(): - reader = PDBReader(pbd_2vb1) - protein_chemical_system = reader.build_chemical_system() - return protein_chemical_system +def protein_trajectory(): + protein_trajectory = HDFTrajectoryInputData(traj_2vb1) + return protein_trajectory.trajectory -def test_selector_returns_all_atom_idxs(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_all_atom_idxs(protein_trajectory): + selector = Selector(protein_trajectory) atm_idxs = selector.get_idxs() assert len(atm_idxs) == 30714 def test_selector_returns_all_atom_idxs_with_all_and_sulfurs_selected( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.settings["all"] = True selector.settings["element"] = {"S": True} atm_idxs = selector.get_idxs() @@ -33,9 +32,9 @@ def test_selector_returns_all_atom_idxs_with_all_and_sulfurs_selected( def test_selector_returns_correct_number_of_atom_idxs_when_sulfur_atoms_are_selected( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.settings["all"] = False selector.settings["element"] = {"S": True} atm_idxs = selector.get_idxs() @@ -43,9 +42,9 @@ def test_selector_returns_correct_number_of_atom_idxs_when_sulfur_atoms_are_sele def test_selector_returns_correct_number_of_atom_idxs_when_sulfur_atoms_are_selected_when_get_idxs_is_called_twice( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.settings["all"] = False selector.settings["element"] = {"S": True} atm_idxs = selector.get_idxs() @@ -55,9 +54,9 @@ def test_selector_returns_correct_number_of_atom_idxs_when_sulfur_atoms_are_sele def test_selector_returns_correct_number_of_atom_idxs_when_waters_are_selected( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.settings["all"] = False selector.settings["water"] = True atm_idxs = selector.get_idxs() @@ -65,9 +64,9 @@ def test_selector_returns_correct_number_of_atom_idxs_when_waters_are_selected( def test_selector_returns_correct_number_of_atom_idxs_when_water_is_turned_on_and_off( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.settings["all"] = False selector.settings["water"] = True atm_idxs = selector.get_idxs() @@ -78,9 +77,9 @@ def test_selector_returns_correct_number_of_atom_idxs_when_water_is_turned_on_an def test_selector_returns_correct_number_of_atom_idxs_when_waters_and_sulfurs_are_selected( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.settings["all"] = False selector.settings["water"] = True selector.settings["element"] = {"S": True} @@ -89,37 +88,37 @@ def test_selector_returns_correct_number_of_atom_idxs_when_waters_and_sulfurs_ar def test_selector_returns_correct_number_of_atom_idxs_when_waters_and_sulfurs_are_selected_with_settings_loaded_as_a_dict( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.update_settings({"all": False, "element": {"S": True}, "water": True}) atm_idxs = selector.get_idxs() assert len(atm_idxs) == 28746 + 10 -def test_selector_json_dump_0(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_0(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings({"all": False, "element": {"S": True}}) json_dump = selector.settings_to_json() assert json_dump == '{"all": false, "element": ["S"]}' -def test_selector_json_dump_1(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_1(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings({"all": False, "element": {"S": True}, "water": True}) json_dump = selector.settings_to_json() assert json_dump == '{"all": false, "water": true, "element": ["S"]}' -def test_selector_json_dump_2(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_2(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings({"all": False, "water": True}) json_dump = selector.settings_to_json() assert json_dump == '{"all": false, "water": true}' -def test_selector_json_dump_3(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_3(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings( {"all": False, "element": {"S": True, "H": True}, "water": True} ) @@ -127,8 +126,8 @@ def test_selector_json_dump_3(protein_chemical_system): assert json_dump == '{"all": false, "water": true, "element": ["S", "H"]}' -def test_selector_json_dump_4(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_4(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings( { "all": False, @@ -144,16 +143,16 @@ def test_selector_json_dump_4(protein_chemical_system): ) -def test_selector_json_dump_with_second_update(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_with_second_update(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings({"all": False}) selector.update_settings({"element": {"S": True, "O": True}, "water": True}) json_dump = selector.settings_to_json() assert json_dump == '{"all": false, "water": true, "element": ["S", "O"]}' -def test_selector_json_dump_with_third_update(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_with_third_update(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings({"all": False}) selector.update_settings({"element": {"S": True, "O": True}, "water": True}) selector.update_settings({"element": {"S": False}}) @@ -161,8 +160,8 @@ def test_selector_json_dump_with_third_update(protein_chemical_system): assert json_dump == '{"all": false, "water": true, "element": ["O"]}' -def test_selector_json_dump_with_fourth_update(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_with_fourth_update(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings({"all": False}) selector.update_settings({"element": {"S": True, "O": True}, "water": True}) selector.update_settings({"element": {"S": False}}) @@ -172,9 +171,9 @@ def test_selector_json_dump_with_fourth_update(protein_chemical_system): def test_selector_returns_correct_number_of_atom_idxs_after_setting_settings_again_with_reset_first( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.update_settings({"all": False, "element": {"S": True}, "water": True}) atm_idxs = selector.get_idxs() assert len(atm_idxs) == 28746 + 10 @@ -190,8 +189,8 @@ def test_selector_returns_correct_number_of_atom_idxs_after_setting_settings_aga assert len(atm_idxs) == 10 -def test_selector_json_dump_and_load_0(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_and_load_0(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings({"all": False, "index": {0: True, 1: True}}) json_dump = selector.settings_to_json() assert json_dump == '{"all": false, "index": [0, 1]}' @@ -200,8 +199,8 @@ def test_selector_json_dump_and_load_0(protein_chemical_system): assert len(atm_idxs) == 2 -def test_selector_json_dump_and_load_1(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_json_dump_and_load_1(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings({"all": False, "element": {"S": True}, "water": True}) json_dump = selector.settings_to_json() assert json_dump == '{"all": false, "water": true, "element": ["S"]}' @@ -211,9 +210,9 @@ def test_selector_json_dump_and_load_1(protein_chemical_system): def test_selector_returns_correct_number_of_atom_idxs_when_indexes_0_and_1_are_selected( - protein_chemical_system, + protein_trajectory, ): - selector = Selector(protein_chemical_system) + selector = Selector(protein_trajectory) selector.update_settings( { "all": False, @@ -224,8 +223,8 @@ def test_selector_returns_correct_number_of_atom_idxs_when_indexes_0_and_1_are_s assert len(atm_idxs) == 2 -def test_selector_returns_true_with_correct_setting_check(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_true_with_correct_setting_check(protein_trajectory): + selector = Selector(protein_trajectory) assert selector.check_valid_setting( { "all": False, @@ -234,8 +233,8 @@ def test_selector_returns_true_with_correct_setting_check(protein_chemical_syste ) -def test_selector_returns_false_with_incorrect_setting_check_0(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_false_with_incorrect_setting_check_0(protein_trajectory): + selector = Selector(protein_trajectory) assert not selector.check_valid_setting( { "alle": False, @@ -244,8 +243,8 @@ def test_selector_returns_false_with_incorrect_setting_check_0(protein_chemical_ ) -def test_selector_returns_false_with_incorrect_setting_check_1(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_false_with_incorrect_setting_check_1(protein_trajectory): + selector = Selector(protein_trajectory) assert not selector.check_valid_setting( { "all": False, @@ -254,8 +253,8 @@ def test_selector_returns_false_with_incorrect_setting_check_1(protein_chemical_ ) -def test_selector_returns_false_with_incorrect_setting_check_2(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_false_with_incorrect_setting_check_2(protein_trajectory): + selector = Selector(protein_trajectory) assert not selector.check_valid_setting( { "all": False, @@ -265,43 +264,43 @@ def test_selector_returns_false_with_incorrect_setting_check_2(protein_chemical_ ) -def test_selector_returns_true_with_correct_json_setting_0(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_true_with_correct_json_setting_0(protein_trajectory): + selector = Selector(protein_trajectory) assert selector.check_valid_json_settings( '{"all": false, "water": true, "element": {"S": true}}' ) -def test_selector_returns_true_with_correct_json_setting_1(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_true_with_correct_json_setting_1(protein_trajectory): + selector = Selector(protein_trajectory) assert selector.check_valid_json_settings( '{"all": false, "index": {"0": true, "1": true}}' ) -def test_selector_returns_false_with_incorrect_json_setting_0(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_false_with_incorrect_json_setting_0(protein_trajectory): + selector = Selector(protein_trajectory) assert not selector.check_valid_json_settings( '{all: false, "water": true, "element": {"S": true}}' ) -def test_selector_returns_false_with_incorrect_json_setting_1(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_false_with_incorrect_json_setting_1(protein_trajectory): + selector = Selector(protein_trajectory) assert not selector.check_valid_json_settings( '{"all": false, "index": {0: true, "1": true}}' ) -def test_selector_returns_false_with_incorrect_json_setting_2(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_returns_false_with_incorrect_json_setting_2(protein_trajectory): + selector = Selector(protein_trajectory) assert not selector.check_valid_json_settings( '{"all": False, "index": {"0": true, "1": true}}' ) -def test_selector_with_atom_fullname(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_with_atom_fullname(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings( { "all": False, @@ -312,8 +311,8 @@ def test_selector_with_atom_fullname(protein_chemical_system): assert len(atm_idxs) == 2 -def test_selector_with_atom_name(protein_chemical_system): - selector = Selector(protein_chemical_system) +def test_selector_with_atom_name(protein_trajectory): + selector = Selector(protein_trajectory) selector.update_settings( { "all": False, diff --git 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zY+R{DwTp4#9Pl^BrCW2H8atVzn(<5K^mMw9M zJKTX_wO9k*0`G7OopX+J7GX{geq(6BODNK0GUwqrL7GhVlO_`;O(sm5O!)WCsrF&* zG&8ynjvBvz66v*<`Sqdi6x@FE9(mi~cDND$)4^6=R9*ZqGYTuRGZ#?fRt? zPhFENXFtC#XPb+gZA>tg$K$+Z~`LjcDlyS;*R0duga6;UM4Wi7?6|g>= zKt7ki`Yzw!_xU0HKI~7F{j)zW^Y{6%L?6ug$N4;!`@g~m`P~l>VP@l*k7J|RTh8Z_ zxZ6IL5dT>{9Y5d1`syjH=T|=`#VSkU o1Np8iGYKDP01f;X8eqK!Am=;lyZ;@T^&JP+hds%D)@Ql@A5{&H1ONa4 literal 0 HcmV?d00001 diff --git a/MDANSE/Tests/UnitTests/test_atomic_trajectory.py b/MDANSE/Tests/UnitTests/test_atomic_trajectory.py index 438aa00809..1a41d93289 100644 --- a/MDANSE/Tests/UnitTests/test_atomic_trajectory.py +++ b/MDANSE/Tests/UnitTests/test_atomic_trajectory.py @@ -2,7 +2,7 @@ from MDANSE.MolecularDynamics.TrajectoryUtils import atomic_trajectory -cells = np.array([np.eye(3)]*5) +cells = np.array([np.eye(3)] * 5) def test_constant(): From 6b408e0167e18f20534aee8d245a0e8b7fd36de7 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 21 Nov 2024 16:05:51 +0000 Subject: [PATCH 07/82] Replace recursive graph walking with networkx --- .../MDANSE/MolecularDynamics/Connectivity.py | 46 ++++++------------- MDANSE/pyproject.toml | 3 +- 2 files changed, 15 insertions(+), 34 deletions(-) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py index 000484c7ea..d99c48ce21 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py @@ -15,11 +15,13 @@ # from itertools import product +from functools import reduce from typing import List, Dict import numpy as np from numpy.typing import NDArray from scipy.spatial import KDTree +import networkx as nx from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem @@ -199,41 +201,19 @@ def find_molecules(self, tolerance: float = 0.2): """ if self._bond_mapping is None: self.find_bonds(tolerance=tolerance) - - def recursive_walk( - number: int, bond_mapping: Dict[int, int], atom_pool: List[int] - ): - """Returns a list of atoms connected by bonds to the input atom. - Called recursively in order to find the entire molecule. - - Arguments: - number -- number (index) of the starting atom on the atom list. - bond_mapping -- dictionary of the interatomic connections, - determined using the find_bonds method. - atom_pool -- a list of all the atom numbers, each atom to be used - once only. Once an atom number has been assigned to a molecule, - it will also be removed from this list. - - Returns: - List[int] -- a list of atom numbers (indices) - """ - connected_atoms = [number] - for at_number in bond_mapping[number]: - if at_number in atom_pool: - connected_atoms.append(at_number) - atom_pool.pop(atom_pool.index(at_number)) - connected_atoms += recursive_walk( - at_number, bond_mapping, atom_pool - ) - return connected_atoms - molecules = [] + + total_graph = nx.Graph() + total_graph.add_edges_from(self._unique_bonds) atom_pool = list(range(len(self._elements))) - while len(atom_pool): - new_molecule = recursive_walk( - atom_pool.pop(), self._bond_mapping, atom_pool - ) - molecules.append(list(np.unique(new_molecule))) + while len(atom_pool) > 0: + last_atom = atom_pool.pop() + temp_dict = nx.dfs_successors(total_graph, last_atom) + others = reduce(list.__add__, temp_dict.values()) + for atom in others: + atom_pool.pop(atom_pool.index(atom)) + molecule = [last_atom] + others + molecules.append(molecule) self._molecules = molecules def add_bond_information(self): diff --git a/MDANSE/pyproject.toml b/MDANSE/pyproject.toml index c9899f3a30..32e9e67489 100644 --- a/MDANSE/pyproject.toml +++ b/MDANSE/pyproject.toml @@ -35,7 +35,8 @@ dependencies = [ "h5py", "ase", "rdkit", - "MDAnalysis" + "MDAnalysis", + "networkx" ] # dynamic = ["version", "description"] From 8ab32e1624dedded5f4bd802f09e26697962d3b5 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 21 Nov 2024 18:38:32 +0000 Subject: [PATCH 08/82] Make molecule detection fault-tolerant --- .../AtomSelectionConfigurator.py | 2 +- .../AtomTransmutationConfigurator.py | 10 +++++----- .../PartialChargeConfigurator.py | 3 +-- .../MDANSE/MolecularDynamics/Connectivity.py | 7 ++++--- MDANSE/Tests/UnitTests/Data/1gip.mdt | Bin 270793 -> 155322 bytes MDANSE/Tests/UnitTests/Data/2vb1.mdt | Bin 7866502 -> 7207515 bytes 6 files changed, 11 insertions(+), 11 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py index 86c29c86ca..7f61ea5db4 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py @@ -144,5 +144,5 @@ def get_selector(self) -> Selector: chemical system. """ traj_config = self._configurable[self._dependencies["trajectory"]] - selector = Selector(traj_config["instance"].chemical_system) + selector = Selector(traj_config["instance"]) return selector diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py index d4b52305bd..0202dc783c 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py @@ -18,7 +18,7 @@ from MDANSE.Framework.Configurators.IConfigurator import IConfigurator from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.MolecularDynamics.Trajectory import Trajectory from MDANSE.Framework.AtomSelector import Selector @@ -27,16 +27,16 @@ class AtomTransmuter: transmutation setting with applications of the apply_transmutation method with a selection setting and symbol.""" - def __init__(self, system: ChemicalSystem) -> None: + def __init__(self, trajectory: Trajectory) -> None: """ Parameters ---------- system : ChemicalSystem The chemical system object. """ - self.selector = Selector(system) + self.selector = Selector(trajectory) self._original_map = {} - for at in system.atom_list: + for at in trajectory.chemical_system.atom_list: self._original_map[at.index] = at.symbol self._new_map = {} @@ -214,5 +214,5 @@ def get_transmuter(self) -> AtomTransmuter: chemical system. """ traj_config = self._configurable[self._dependencies["trajectory"]] - transmuter = AtomTransmuter(traj_config["instance"].chemical_system) + transmuter = AtomTransmuter(traj_config["instance"]) return transmuter diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py index b1b29048e1..915c01bef6 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py @@ -18,7 +18,6 @@ from MDANSE.Framework.Configurators.IConfigurator import IConfigurator from MDANSE.Framework.AtomSelector import Selector -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.MolecularDynamics.Trajectory import Trajectory @@ -36,7 +35,7 @@ def __init__(self, trajectory: Trajectory) -> None: """ system = trajectory.chemical_system charges = trajectory.charges(0) - self.selector = Selector(system) + self.selector = Selector(trajectory) self._original_map = {} for at_num, at in enumerate(system.atom_list): try: diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py index d99c48ce21..1cb170fc01 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py @@ -170,7 +170,7 @@ def find_bonds(self, frames: List[int] = None, tolerance: float = 0.2): for pair in pairs } total_max_length = np.max([x for x in maxbonds.values()]) - for nstep, frame_number in enumerate(samples): + for _, frame_number in enumerate(samples): distances = self.internal_distances( frame_number=frame_number, max_distance=total_max_length ) @@ -202,14 +202,15 @@ def find_molecules(self, tolerance: float = 0.2): if self._bond_mapping is None: self.find_bonds(tolerance=tolerance) molecules = [] + atom_pool = list(range(len(self._elements))) total_graph = nx.Graph() + total_graph.add_nodes_from(atom_pool) total_graph.add_edges_from(self._unique_bonds) - atom_pool = list(range(len(self._elements))) while len(atom_pool) > 0: last_atom = atom_pool.pop() temp_dict = nx.dfs_successors(total_graph, last_atom) - others = reduce(list.__add__, temp_dict.values()) + others = reduce(list.__add__, temp_dict.values(), []) for atom in others: atom_pool.pop(atom_pool.index(atom)) molecule = [last_atom] + others diff --git a/MDANSE/Tests/UnitTests/Data/1gip.mdt b/MDANSE/Tests/UnitTests/Data/1gip.mdt index 9b3f4eebb6cf67e7274e396779e6fba952a0891d..04d46da8819e0b2f28ac54565144e4ea3577efbb 100644 GIT binary patch literal 155322 zcmeFacbF7q*X`XX5=B5!L<|IpqEgje)nEk4h=5=~5y?48Qcw^Okeoq4vWQ~NIp>^n z&N=6-r}os|J?-x~`@G+E{yFb=oik5Av}^6P*3{g)s%HAG>bvK6Y}>v{rF|-87SloYLzKda;A{q zrs+teBWvSSMO-@A!nwaEF`lL0uUyIZn>1#4$xiWKeLwkj_r8^W_a?Rx3D==bw=N}6 zf9+eTWc!kOyFtSz4jxoT&!(A-b#bWny>~X>vRR#Mi{|oAApeB&PgefP$v=_&6U#q& z`KN{aBaW8hXeo}C;%F(3mf~nBj+WwRDUO!nXqh;2%@aqidE&@5PaL`Ci6hrMapamO 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zY+R{DwTp4#9Pl^BrCW2H8atVzn(<5K^mMw9M zJKTX_wO9k*0`G7OopX+J7GX{geq(6BODNK0GUwqrL7GhVlO_`;O(sm5O!)WCsrF&* zG&8ynjvBvz66v*<`Sqdi6x@FE9(mi~cDND$)4^6=R9*ZqGYTuRGZ#?fRt? zPhFENXFtC#XPb+gZA>tg$K$+Z~`LjcDlyS;*R0duga6;UM4Wi7?6|g>= zKt7ki`Yzw!_xU0HKI~7F{j)zW^Y{6%L?6ug$N4;!`@g~m`P~l>VP@l*k7J|RTh8Z_ zxZ6IL5dT>{9Y5d1`syjH=T|=`#VSkU o1Np8iGYKDP01f;X8eqK!Am=;lyZ;@T^&JP+hds%D)@Ql@A5{&H1ONa4 From f18a9e7997d69c25a9fb31e85c869ff9bb991b25 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 22 Nov 2024 14:28:53 +0000 Subject: [PATCH 09/82] Remove most ChemicalEntity subclasses --- MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py | 1934 +---------------- .../UnitTests/molecules/test_chemistry.py | 20 - 2 files changed, 101 insertions(+), 1853 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py index 70330d34d5..f0581ab9b4 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py @@ -17,31 +17,20 @@ import abc from ast import literal_eval -import collections -import copy -from typing import Union, TYPE_CHECKING, List, Tuple +from typing import Union, TYPE_CHECKING, List, Tuple, Dict import h5py import numpy as np from rdkit import Chem from numpy.typing import NDArray from MDANSE.Chemistry import ( ATOMS_DATABASE, - MOLECULES_DATABASE, - NUCLEOTIDES_DATABASE, - RESIDUES_DATABASE, ) from MDANSE.Mathematics.Geometry import superposition_fit, center_of_mass -from MDANSE.Chemistry.Databases import ResiduesDatabaseError, NucleotidesDatabaseError from MDANSE.Mathematics.LinearAlgebra import delta, Quaternion, Tensor, Vector from MDANSE.Mathematics.Transformation import Rotation, RotationTranslation, Translation from MDANSE.MLogging import LOG if TYPE_CHECKING: - from MDANSE.Chemistry.Databases import ( - MoleculesDatabase, - NucleotidesDatabase, - ResiduesDatabase, - ) from MDANSE.MolecularDynamics.Configuration import _Configuration @@ -49,50 +38,10 @@ class UnknownAtomError(Exception): pass -class InvalidMoleculeError(Exception): - def __init__(self, code): - self._message = "The atom {} is unknown".format(code) - - def __str__(self): - return self._message - - -class UnknownMoleculeError(Exception): - def __init__(self, code): - self._message = "The molecule {} is unknown".format(code) - - def __str__(self): - return self._message - - -class InconsistentAtomNamesError(Exception): - pass - - -class InvalidResidueError(Exception): - pass - - -class UnknownResidueError(Exception): - def __init__(self, code): - self._message = "The residue {} is unknown".format(code) - - def __str__(self): - return self._message - - class InvalidVariantError(Exception): pass -class InvalidNucleotideChainError(Exception): - pass - - -class InvalidPeptideChainError(Exception): - pass - - class InvalidChemicalEntityError(Exception): pass @@ -777,1827 +726,146 @@ def serialize(self, h5_contents: dict) -> None: pass -class AtomCluster(_ChemicalEntity): - """A cluster of atoms.""" - - def __init__(self, name: str, atoms: list[Atom], parentless: bool = False): - """ - :param name: The name of the AtomCluster. - :type name: str - - :param atoms: List of atoms that this AtomCluster consists of. - :type atoms: list - - :param parentless: Determines whether the AtomCluster is the parent of its constituent Atoms. It is if - parentless is False. - :type parentless: bool - """ - super(AtomCluster, self).__init__() - - self._name = name - - self._parentless = parentless - - self._atoms = [] - for at in atoms: - if not parentless: - at._parent = self - self._atoms.append(at) - - def __getitem__(self, item: int) -> Atom: - return self._atoms[item] - - def __repr__(self): - contents = "" - for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if isinstance(value, _ChemicalEntity) and not isinstance(value, Atom): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}({value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " - - return f"MDANSE.MolecularDynamics.ChemicalEntity.AtomCluster({contents[:-2]})" - - def __str__(self): - return f"AtomCluster consisting of {self.total_number_of_atoms} atoms" - - @property - def atom_list(self) -> list[Atom]: - """A list of all non-ghost atoms in the AtomCluster.""" - return list([at for at in self._atoms if not at.ghost]) - - def copy(self) -> "AtomCluster": - """ - Copies the instance of AtomCluster into a new, identical instance. - :return: An identical copy of the AtomCluster instance. - :rtype: MDANSE.Chemistry.ChemicalEntity.AtomCluster - """ - atoms = [atom.copy() for atom in self._atoms] - - ac = AtomCluster(self._name, atoms, self._parentless) - - if not self._parentless: - for at in ac._atoms: - at._parent = ac - - return ac - - @property - def number_of_atoms(self) -> int: - """The number of non-ghost atoms in the cluster.""" - return len([at for at in self._atoms if not at.ghost]) - - @property - def total_number_of_atoms(self) -> int: - """The total number of atoms in the cluster, including ghosts.""" - return len(self._atoms) - - def reorder_atoms(self, atoms: list[str]) -> None: - """ - Change the order in which the atoms in this cluster are stored. +class BasicCluster: - :param atoms: A list of atoms. The atoms in the AtomCluster will be reordered to be in the same order as provided. - :type atoms: list of strings - """ - if set(atoms) != set([at.name for at in self._atoms]) or len(atoms) != len( - self._atoms - ): - raise InconsistentAtomNamesError( - "The set of atoms to reorder is inconsistent with molecular contents: " - f"the provided atoms ({atoms}) are different from the atoms in the " - f"AtomCluster ({[at.name for at in self._atoms]})" - ) + def __init__(self, index_list: List[int], **kwargs): + self._name = kwargs.get("name", "unknown") + self._atoms = index_list - reordered_atoms = [] - for at in atoms: - for i, registered_atom in enumerate(self._atoms): - if at == registered_atom.name: - reordered_atoms.append(registered_atom) - self._atoms.pop(i) - break - self._atoms = reordered_atoms +class ChemicalSystem(_ChemicalEntity): + """A collection of all chemical compounds in a trajectory.""" - @classmethod - def build( - cls, h5_contents: dict[str, list[list[str]]], atom_indexes: list[int], name: str - ) -> AtomCluster: + def __init__(self, name: str = ""): """ - Creates an instance of the AtomCluster class. This method is meant to be used when loading a trajectory from - disk and so may be called when the :class: `ChemicalSystem`.load() method is called. Please note that an - AtomCluster made with this method has parentless set to False. - - :param h5_contents: The contents of an MDANSE HDF5 Trajectory describing a chemical system. Obtained by calling - the :class: `ChemicalSystem`.load() method. - :type h5_contents: dict - - :param atom_indexes: List of indexes of atoms that compose this AtomGroup, pointing to `h5_contents['atoms']` - :type atom_indexes: list - :param name: The name of the AtomCluster. + :param name: The name of the ChemicalSystem :type name: str - - :param atoms: List of atoms that this AtomCluster consists of. - :type atoms: list - """ - contents = h5_contents["atoms"] - atoms = [] - for index in atom_indexes: - args = [literal_eval(arg.decode("utf8")) for arg in contents[index]] - atoms.append(Atom.build(None, *args)) - - return cls(name, atoms) - - def serialize(self, h5_contents: dict[str, list[list[str]]]) -> tuple[str, int]: - """ - Serializes the AtomCluster object and its contents into strings in preparation of the object being stored on - disk. - - :param h5_contents: A dictionary that stores all serialized information for the whole ChemicalSystem. - :type h5_contents: dict - - :return: A tuple containing the string 'atom_clusters' and the index of the serialization data of this - AtomCluster in the provided dictionary. - :rtype: tuple - """ - if "atoms" in h5_contents: - at_indexes = list( - range( - len(h5_contents["atoms"]), - len(h5_contents["atoms"]) + len(self._atoms), - ) - ) - else: - at_indexes = list(range(len(self._atoms))) - - h5_contents.setdefault("atom_clusters", []).append( - [str(at_indexes), repr(self._name)] - ) - - for at in self._atoms: - at.serialize(h5_contents) - - return "atom_clusters", len(h5_contents["atom_clusters"]) - 1 - - -class Molecule(_ChemicalEntity): - """A group of atoms that form a molecule.""" - - def __init__(self, code: str, name: str): """ - :param code: A code representing a molecule in the :class: `MoleculesDatabase` - :type code: str + super(ChemicalSystem, self).__init__() - :param name: The name of this Molecule. - :type name: str - """ + self._chemical_entities = [] - super(Molecule, self).__init__() + self._configuration = None - self._atoms = collections.OrderedDict() + self._number_of_atoms = 0 - self._code = code + self._total_number_of_atoms = 0 self._name = name - self._build(code) + self._bonds = [] + + self._clusters = {} - def _build(self, code: str) -> None: - for molname, molinfo in MOLECULES_DATABASE.items(): - if code == molname or code in molinfo["alternatives"]: - for at, atinfo in molinfo["atoms"].items(): - info = copy.deepcopy(atinfo) - atom = Atom(name=at, **info) - atom.parent = self - self._atoms[at] = atom + self._labels = {} - self._set_bonds() - break - else: - raise UnknownMoleculeError(code) + self._atoms = None - def __getitem__(self, item: str) -> Atom: - return self._atoms[item] + self.rdkit_mol = Chem.RWMol() def __repr__(self): - contents = "" + contents = [] for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if isinstance(value, _ChemicalEntity) and not isinstance(value, Atom): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}({value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " + if key == "rdkit_mol": + continue + contents.append(f'{key[1:] if key[0] == "_" else key}={repr(value)}') - return f"MDANSE.MolecularDynamics.ChemicalEntity.Molecule({contents[:-2]})" + contents = ", ".join(contents) + return f"MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem({contents})" def __str__(self): - return f'Molecule of {self.name} (database code "{self.code}")' - - def _set_bonds(self) -> None: - for atom in self._atoms.values(): - for i in range(len(atom.bonds)): - try: - atom.bonds[i] = self._atoms[atom.bonds[i]] - except KeyError: - continue - - @property - def atom_list(self) -> list[Atom]: - """The list of non-ghost atoms in the molecule.""" - return list([at for at in self._atoms.values() if not at.ghost]) - - @property - def code(self) -> str: - """The code corresponding to the name of the molecule, e.g. WAT for water.""" - return self._code - - def copy(self) -> "Molecule": - """Copies the instance of Molecule into a new, identical instance.""" - - m = Molecule(self._code, self._name) - - atom_names = [at for at in self._atoms] - - m.reorder_atoms(atom_names) - - for atname, at in m._atoms.items(): - at._parent = m - at._index = self._atoms[atname].index - - return m - - @property - def number_of_atoms(self) -> int: - """The number of non-ghost atoms in the molecule.""" - return len([at for at in self._atoms.values() if not at.ghost]) - - @property - def total_number_of_atoms(self) -> int: - """The total number of atoms in the molecule, including ghosts.""" - return len(self._atoms) - - def reorder_atoms(self, atoms: list[str]) -> None: - """ - Change the order in which the atoms in this molecule are stored. - - :param atoms: A list of atoms. The atoms in the Molecule will be reordered to be in the same order as provided. - :type atoms: list of strings - """ - - if set(atoms) != set(self._atoms.keys()): - raise InconsistentAtomNamesError( - "The set of atoms to reorder is inconsistent with molecular contents" - ) - - reordered_atoms = collections.OrderedDict() - for at in atoms: - reordered_atoms[at] = self._atoms[at] - - self._atoms = reordered_atoms - - @classmethod - def build( - cls, - h5_contents: dict[str, list[list[str]]], - atom_indexes: list[int], - code: str, - name: str, - ) -> Molecule: - """ - Creates an instance of the Molecule class. This method is meant to be used when loading a trajectory from - disk and so may be called when the :class: `ChemicalSystem`.load() method is called. + return f"ChemicalSystem {self.name} consisting of {len(self._chemical_entities)} chemical entities" - :param h5_contents: The contents of an MDANSE HDF5 Trajectory describing a chemical system. Obtained by calling - the :class: `ChemicalSystem`.load() method. - :type h5_contents: dict + def initialise_atoms(self, element_list: List[str]): + self._atom_indices = [self.add_atom(ATOMS_DATABASE.get_atom_property(symbol, "atomic_number")) for symbol in element_list] + self._atom_types = element_list + self._total_number_of_atoms = len(self._atom_indices) + + def add_atom(self, atm_num: int) -> int: + rdkit_atm = Chem.Atom(atm_num) + rdkit_atm.SetNumExplicitHs(0) + rdkit_atm.SetNoImplicit(True) + return self.rdkit_mol.AddAtom(rdkit_atm) + + def add_bonds(self, pair_list: List[Tuple[int]]): + self._bonds += pair_list + for pair in pair_list: + self.rdkit_mol.AddBond(pair[0], pair[1], Chem.rdchem.BondType.UNSPECIFIED) + + def add_clusters(self, group_list: List[List[int]]): + for group in group_list: + atom_list = [self._atom_types[index] for index in group] + unique_atoms, counts = np.unique(atom_list, return_counts=True) + name = " ".join([str(unique_atoms[n])+str(counts[n]) for n in range(len(counts))]) + if name not in self._clusters: + self._clusters[name] = [] + self._clusters[name].append(group) - :param atom_indexes: List of indexes of atoms that compose this Molecule, pointing to `h5_contents['atoms']` - :type atom_indexes: list + def has_substructure_match(self, smarts: str) -> bool: + """Check if there is a substructure match. - :param code: A code representing a molecule in the :class: `MoleculesDatabase` - :type code: str + Parameters + ---------- + smarts : str + SMARTS string. - :param name: The name of the Molecule. - :type name: str + Returns + ------- + bool + True if the there is a substructure match. """ - mol = cls(code, name) - contents = h5_contents["atoms"] - - names = [ - literal_eval(contents[index][1].decode("utf8")) for index in atom_indexes - ] - - mol.reorder_atoms(names) - - for at, index in zip(mol.atom_list, atom_indexes): - at.ghost = literal_eval(contents[index][3].decode("utf8")) - - return mol + return self.rdkit_mol.HasSubstructMatch(Chem.MolFromSmarts(smarts)) - def serialize(self, h5_contents: dict[str, list[list[str]]]) -> tuple[str, int]: - """ - Serializes the Molecule object and its contents into strings in preparation of the object being stored on - disk. + def get_substructure_matches( + self, smarts: str, maxmatches: int = 1000000 + ) -> set[int]: + """Get the indexes which match the smarts string. Note that + the default bond type in MDANSE is + Chem.rdchem.BondType.UNSPECIFIED. - :param h5_contents: A dictionary that stores all serialized information for the whole ChemicalSystem. - :type h5_contents: dict + Parameters + ---------- + smarts : str + SMARTS string. + maxmatches : int + Maximum number of matches used in the GetSubstructMatches + rdkit method. - :return: A tuple containing the string 'molecules' and the index of the serialization data of this Molecule - in the provided dictionary. - :rtype: tuple + Returns + ------- + set[int] + An set of matched atom indices. """ - if "atoms" in h5_contents: - at_indexes = list( - range( - len(h5_contents["atoms"]), - len(h5_contents["atoms"]) + len(self._atoms), - ) - ) - else: - at_indexes = list(range(len(self._atoms))) - - h5_contents.setdefault("molecules", []).append( - [str(at_indexes), repr(self._code), repr(self._name)] + substruct_set = set() + matches = self.rdkit_mol.GetSubstructMatches( + Chem.MolFromSmarts(smarts), maxMatches=maxmatches ) + for match in matches: + substruct_set.update(match) + return substruct_set - for at in self._atoms.values(): - at.serialize(h5_contents) - - return "molecules", len(h5_contents["molecules"]) - 1 - - -def is_molecule(name: str) -> bool: - """ - Checks if a given molecule is in the molecules database. - - :param name: A code or an alternative code (e.g. 'WAT' for water) corresponding to a molecule - :type name: str - - :return: Whether the provided molecule is in MOLECULES_DATABASE - :rtype: bool - """ - return name in MOLECULES_DATABASE - + @property + def atom_list(self) -> list[str]: + """List of all non-ghost atoms in the ChemicalSystem.""" + return self._atom_types -class Residue(_ChemicalEntity): - """A group of atoms that make up an amino acid.""" + @property + def atoms(self) -> list[Atom]: + """A list of all non-ghost atoms in the ChemicalSystem, sorted by their index.""" + return self._atom_types - def __init__(self, code: str, name: str, variant: Union[str, None] = None): + @property + def chemical_entities(self) -> Dict[str,List[int]]: """ - - :param code: A code corresponding to a residue in the residue database. - :type code: str - - :param name: A name for the residue. - :type name: str - - :param variant: - :type variant: str + A list of all chemical entities in this ChemicalSystem. Only the entities registered in the ChemicalSystem will + be returned; their children will not. I.e., if a Molecule object is added to this ChemicalSystem via the + add_chemical_entity() method, this property will only return the Molecule object, not its consituent Atom + objects. """ + atoms_in_clusters = np.concatenate(self._clusters.values()) + - super(Residue, self).__init__() - - for resname, resinfo in RESIDUES_DATABASE.items(): - if code == resname or code in resinfo["alternatives"]: - break - else: - raise UnknownResidueError(code) - - self._code = code - - self._name = name - - self._variant = variant - - if self._variant is not None: - try: - self._selected_variant = RESIDUES_DATABASE[self._variant] - except (KeyError, ResiduesDatabaseError): - raise InvalidVariantError( - "The variant {} is unknown".format(self._variant) - ) - else: - if ( - not self._selected_variant["is_n_terminus"] - and not self._selected_variant["is_c_terminus"] - ): - raise InvalidVariantError( - "The variant {} is not valid".format(self._variant) - ) - else: - self._selected_variant = None - - self._atoms = collections.OrderedDict() - - def __getitem__(self, item: str) -> Atom: - return self._atoms[item] - - def __repr__(self): - contents = "" - for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if isinstance(value, _ChemicalEntity) and not isinstance(value, Atom): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}({value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " - - return f"MDANSE.MolecularDynamics.ChemicalEntity.Residue({contents[:-2]})" - - def __str__(self): - return f'Amino acid Residue {self.name} (database code "{self.code}")' - - def set_atoms(self, atoms: list[str]) -> None: - """ - Populates the Residue with the provided atoms using the data from RESIDUES_DATABASE. The input must correspond - to the data in RESIDUES_DATABSE for this residue. - - :param atoms: A list of atoms to populate the residue with - :type atoms: list of strings - - :return: None - """ - - replaced_atoms = set() - if self._selected_variant is not None: - for v in self._selected_variant["atoms"].values(): - replaced_atoms.update(v["replaces"]) - - res_atoms = set(RESIDUES_DATABASE[self._code]["atoms"]) - res_atoms.difference_update(replaced_atoms) - if self._selected_variant is not None: - res_atoms.update(self._selected_variant["atoms"]) - - if res_atoms != set(atoms): - raise InconsistentAtomNamesError( - "The set of atoms to reorder is inconsistent with residue contents" - ) - - if res_atoms != set(atoms): - raise InconsistentAtomNamesError( - "The set of atoms to reorder is inconsistent with residue contents" - ) - - d = copy.deepcopy(RESIDUES_DATABASE[self._code]["atoms"]) - if self._selected_variant is not None: - d.update(self._selected_variant["atoms"]) - - self._atoms.clear() - for at in atoms: - self._atoms[at] = Atom(name=at, **d[at]) - self._atoms[at].parent = self - - for at, atom in self._atoms.items(): - for i in range(len(atom.bonds) - 1, -1, -1): - if atom.bonds[i] in replaced_atoms: - del atom.bonds[i] - - try: - atom.bonds[i] = self._atoms[atom.bonds[i]] - except KeyError: - continue - - @property - def atom_list(self) -> list[Atom]: - """List of atoms in the Residue.""" - return list([at for at in self._atoms.values() if not at.ghost]) - - @property - def number_of_atoms(self) -> int: - """The number of non-ghost atoms in the residue.""" - return len([at for at in self._atoms.values() if not at.ghost]) - - @property - def total_number_of_atoms(self) -> int: - """The total number of atoms in the residue, including ghosts.""" - return len(self._atoms) - - @property - def code(self) -> str: - return self._code - - def copy(self) -> "Residue": - """Copies the instance of Residue into a new, identical instance.""" - r = Residue(self._code, self._name, self._variant) - atoms = [at for at in self._atoms] - r.set_atoms(atoms) - - for atname, at in r._atoms.items(): - at._parent = r - at._index = self._atoms[atname]._index - - return r - - @property - def variant(self): - return self._variant - - @classmethod - def build( - cls, - h5_contents: dict[str, list[list[str]]], - atom_indexes: list[int], - code: str, - name: str, - variant: Union[str, None], - ) -> Residue: - """ - Creates an instance of the Residue class. This method is meant to be used when loading a trajectory from - disk and so may be called when the :class: `ChemicalSystem`.load() method is called. - - :param h5_contents: The contents of an MDANSE HDF5 Trajectory describing a chemical system. Obtained by calling - the :class: `ChemicalSystem`.load() method. - :type h5_contents: dict - - :param atom_indexes: List of indexes of atoms that compose this Residue, pointing to `h5_contents['atoms']` - :type atom_indexes: list - - :param code: A code corresponding to a residue in the residue database. - :type code: str - - :param name: A name for the residue. - :type name: str - - :param variant: - :type variant: str - - :return: An instance of the Residue class. - :rtype: Residue - """ - res = cls(code, name, variant) - - names = [ - literal_eval(h5_contents["atoms"][index][1].decode("utf8")) - for index in atom_indexes - ] - res.set_atoms(names) - - return res - - def serialize(self, h5_contents: dict[str, list[list[str]]]) -> tuple[str, int]: - """ - Serializes the Residue object and its contents into strings in preparation of the object being stored on - disk. - - :param h5_contents: A dictionary that stores all serialized information for the whole ChemicalSystem. - :type h5_contents: dict - - :return: A tuple containing the string 'residues' and the index of the serialization data of this Residue - in the provided dictionary. - :rtype: tuple - """ - if "atoms" in h5_contents: - at_indexes = list( - range( - len(h5_contents["atoms"]), - len(h5_contents["atoms"]) + len(self._atoms), - ) - ) - else: - at_indexes = list(range(len(self._atoms))) - - h5_contents.setdefault("residues", []).append( - [str(at_indexes), repr(self._code), repr(self._name), repr(self._variant)] - ) - - for at in self._atoms.values(): - at.serialize(h5_contents) - - return "residues", len(h5_contents["residues"]) - 1 - - -class Nucleotide(_ChemicalEntity): - """A group of atoms that make up a nucleotide.""" - - def __init__(self, code: str, name: str, variant: Union[str, None] = None): - """ - :param code: A code corresponding to a nucleotide in the nucleotide database. - :type code: str - - :param name: A name for the residue. - :type name: str - - :param variant: - :type variant: str - """ - super(Nucleotide, self).__init__() - - for resname, resinfo in NUCLEOTIDES_DATABASE.items(): - if code == resname or code in resinfo["alternatives"]: - self._resname = resname - break - else: - raise UnknownResidueError(code) - - self._code = code - - self._name = name - - self._variant = variant - - if self._variant is not None: - try: - self._selected_variant = NUCLEOTIDES_DATABASE[self._variant] - except (KeyError, NucleotidesDatabaseError): - raise InvalidVariantError( - "The variant {} is unknown".format(self._variant) - ) - else: - if ( - not self._selected_variant["is_5ter_terminus"] - and not self._selected_variant["is_3ter_terminus"] - ): - raise InvalidVariantError( - "The variant {} is not valid".format(self._variant) - ) - else: - self._selected_variant = None - - self._atoms = collections.OrderedDict() - - def __getitem__(self, item: str) -> Atom: - return self._atoms[item] - - def __repr__(self): - contents = "" - for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if isinstance(value, _ChemicalEntity) and not isinstance(value, Atom): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}(name={value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " - - return f"MDANSE.MolecularDynamics.ChemicalEntity.Nucleotide({contents[:-2]})" - - def __str__(self): - return f'Nucleotide {self.name} (database code "{self.code}")' - - def copy(self) -> "Nucleotide": - """Copies the instance of Nucleotide into a new, identical instance.""" - n = Nucleotide(self._code, self._name, self._variant) - atoms = [at for at in self._atoms] - n.set_atoms(atoms) - - for atname, at in n._atoms.items(): - at._parent = n - at._index = self._atoms[atname].index - - return n - - def set_atoms(self, atoms: list[str]) -> None: - """ - Populates the Nucleotide with the provided atoms using the data from NUCLEOTIDES_DATABASE. The input must - correspond to the data in NUCLEOTIDES_DATABASE for this nucleotide. - - :param atoms: A list of atoms to populate the nucleotide with - :type atoms: list of strings - - :return: None - """ - replaced_atoms = set() - if self._selected_variant is not None: - for v in self._selected_variant["atoms"].values(): - replaced_atoms.update(v["replaces"]) - - res_atoms = set(NUCLEOTIDES_DATABASE[self._resname]["atoms"]) - res_atoms.difference_update(replaced_atoms) - if self._selected_variant is not None: - res_atoms.update(self._selected_variant["atoms"]) - - if res_atoms != set(atoms): - difference = ( - res_atoms.difference(set(atoms)) - if len(res_atoms) > len(atoms) - else set(atoms).difference(res_atoms) - ) - raise InconsistentAtomNamesError( - "The set of atoms to reorder is inconsistent with residue contents.\n" - f"Expected: {res_atoms}\nActual: {set(atoms)}\nDifference: {difference}" - ) - - d = copy.deepcopy(NUCLEOTIDES_DATABASE[self._resname]["atoms"]) - if self._selected_variant is not None: - d.update(self._selected_variant["atoms"]) - - self._atoms.clear() - for at in atoms: - self._atoms[at] = Atom(name=at, **d[at]) - self._atoms[at].parent = self - - for at, atom in self._atoms.items(): - for i in range(len(atom.bonds) - 1, -1, -1): - if atom.bonds[i] in replaced_atoms: - del atom.bonds[i] - continue - else: - try: - atom.bonds[i] = self._atoms[atom.bonds[i]] - except KeyError: - continue - - @property - def atom_list(self) -> list[Atom]: - """List of all non-ghost atoms in the Nucleotide.""" - return list([at for at in self._atoms.values() if not at.ghost]) - - @property - def number_of_atoms(self) -> int: - """The number of non-ghost atoms in the residue.""" - return len([at for at in self._atoms.values() if not at.ghost]) - - @property - def total_number_of_atoms(self): - """The total number of atoms in the molecule, including ghosts.""" - return len(self._atoms) - - @property - def code(self): - return self._code - - @property - def variant(self): - return self._variant - - @classmethod - def build( - cls, - h5_contents: dict[str, list[list[str]]], - atom_indexes: list[int], - code: str, - name: str, - variant: Union[str, None], - ) -> Nucleotide: - """ - Creates an instance of the Nucleotide class. This method is meant to be used when loading a trajectory from - disk and so may be called when the :class: `ChemicalSystem`.load() method is called. - - :param h5_contents: The contents of an MDANSE HDF5 Trajectory describing a chemical system. Obtained by calling - the :class: `ChemicalSystem`.load() method. - :type h5_contents: dict - - :param atom_indexes: List of indexes of atoms that compose this Nucleotide, pointing to `h5_contents['atoms']` - :type atom_indexes: list - - :param code: A code corresponding to a residue in the residue database. - :type code: str - - :param name: A name for the residue. - :type name: str - - :param variant: - :type variant: str - - :return: An instance of the Nucleotide class. - :rtype: Nucleotide - """ - nucl = cls(code, name, variant) - - names = [ - literal_eval(h5_contents["atoms"][index][1].decode("utf8")) - for index in atom_indexes - ] - nucl.set_atoms(names) - - return nucl - - def serialize(self, h5_contents: dict[str, list[list[str]]]) -> tuple[str, int]: - """ - Serializes the Nucleotide object and its contents into strings in preparation of the object being stored on - disk. - - :param h5_contents: A dictionary that stores all serialized information for the whole ChemicalSystem. - :type h5_contents: dict - - :return: A tuple containing the string 'nucleotides' and the index of the serialization data of this Nucleotide - in the provided dictionary. - :rtype: tuple - """ - if "atoms" in h5_contents: - at_indexes = list( - range( - len(h5_contents["atoms"]), - len(h5_contents["atoms"]) + len(self._atoms), - ) - ) - else: - at_indexes = list(range(len(self._atoms))) - - h5_contents.setdefault("nucleotides", []).append( - [str(at_indexes), repr(self._code), repr(self._name), repr(self._variant)] - ) - - for at in self._atoms.values(): - at.serialize(h5_contents) - - return "nucleotides", len(h5_contents["nucleotides"]) - 1 - - -class NucleotideChain(_ChemicalEntity): - """A group of Nucleotide objects connected by bonds in a chain.""" - - def __init__(self, name: str): - """ - - :param name: A name for the chain. - :type name: str - """ - - super(NucleotideChain, self).__init__() - - self._name = name - - self._nucleotides = [] - - def __getitem__(self, item: int): - return self._nucleotides[item] - - def __str__(self): - return "NucleotideChain of {} nucleotides".format(len(self._nucleotides)) - - def __repr__(self): - contents = "" - for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if isinstance(value, _ChemicalEntity) and not isinstance(value, Nucleotide): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}(name={value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " - - return ( - f"MDANSE.MolecularDynamics.ChemicalEntity.NucleotideChain({contents[:-2]})" - ) - - def _connect_nucleotides(self): - ratoms_in_first_residue = [ - at - for at in self._nucleotides[0].atom_list - if getattr(at, "o5prime_connected", False) - ] - if len(ratoms_in_first_residue) == 0: - raise InvalidNucleotideChainError( - "The first nucleotide in the chain must contain an atom that is connected" - " to the 5' terminal oxygen (O5'). This is signified by an atom having" - 'the "o5prime_connected" property set to True, and happens automatically' - 'if the nucleotide was created with variant="5T1", and the set_atoms()' - " method was called with the correct atoms.\nThe provided first " - f"nucleotide is {self._nucleotides[0].name}, its variant is " - f"{self._nucleotides[0].variant} and it contains the following atoms: " - f"{[at.name for at in self._nucleotides[0].atom_list]}. The full info" - f" on the first nucleotide is {repr(self._nucleotides[0])}." - ) - - try: - n_atom_in_first_residue = self._nucleotides[0]["O5'"] - except KeyError: - raise InvalidNucleotideChainError( - "The first nucleotide in the chain must contain 5' terminal oxygen atom" - " (O5'). The first nucleotide that was provided is " - f"{self._nucleotides[0].name} and contains only the following atoms: " - f"{[at.name for at in self._nucleotides[0].atom_list]}.\nThe full info" - f" on the first nucleotide is {repr(self._nucleotides[0])}." - ) - n_atom_in_first_residue.bonds.extend(ratoms_in_first_residue) - - ratoms_in_last_residue = [ - at - for at in self._nucleotides[-1].atom_list - if getattr(at, "o3prime_connected", False) - ] - if len(ratoms_in_last_residue) == 0: - raise InvalidNucleotideChainError( - "The last nucleotide in the chain must contain an atom that is connected" - " to the 3' terminal oxygen (O3'). This is signified by an atom having" - 'the "o3prime_connected" property set to True, and happens automatically' - 'if the nucleotide was created with variant="3T1", and the set_atoms()' - " method was called with the correct atoms.\nThe provided first " - f"nucleotide is {self._nucleotides[-1].name}, its variant is " - f"{self._nucleotides[0].variant} and it contains the following atoms: " - f"{[at.name for at in self._nucleotides[-1].atom_list]}. The full info" - f" on the first nucleotide is {repr(self._nucleotides[-1])}." - ) - try: - c_atom_in_last_residue = self._nucleotides[-1]["O3'"] - except KeyError: - raise InvalidNucleotideChainError( - "The last nucleotide in the chain must contain 3' terminal oxygen atom" - " (O3'). The first nucleotide that was provided is " - f"{self._nucleotides[0].name} and contains only the following atoms: " - f"{[at.name for at in self._nucleotides[0].atom_list]}.\nThe full info" - f" on the first nucleotide is {repr(self._nucleotides[0])}." - ) - idx = c_atom_in_last_residue.bonds.index("+R") - del c_atom_in_last_residue.bonds[idx] - c_atom_in_last_residue.bonds.extend(ratoms_in_last_residue) - - for i, current_residue in enumerate(self._nucleotides[:-1]): - next_residue = self._nucleotides[i + 1] - - for atom in current_residue.atom_list: - if "+R" in atom.bonds: - current_idx = atom.bonds.index("+R") - current_atom = atom - break - else: - raise InvalidResidueError( - f"The provided nucleotide with index {i}, {current_residue.name}, is invalid " - f'because it does not contain an atom bonded to "R+", i.e. another nucleo' - f"tide.\nThe full info on this nucleotide is {repr(current_residue)}" - ) - - for atom in next_residue.atom_list: - if "-R" in atom.bonds: - next_idx = atom.bonds.index("-R") - next_atom = atom - break - else: - raise InvalidResidueError( - f"The provided nucleotide with index {i + 1}, {next_residue.name}, is invalid " - f'because it does not contain an atom bonded to "R+", i.e. another nucleo' - f"tide.\nThe full info on this nucleotide is {repr(next_residue)}" - ) - - current_atom.bonds[current_idx] = next_atom - next_atom.bonds[next_idx] = current_atom - - @property - def atom_list(self) -> list[Atom]: - """List of all non-ghost atoms in all the nucleotides in the chain.""" - atoms = [] - for res in self._nucleotides: - atoms.extend(res.atom_list) - return atoms - - @property - def bases(self) -> list[Atom]: - """A list of atoms that are part of a nucleotide base.""" - atoms = [] - for at in self.atom_list: - if "base" in at.groups: - atoms.append(at) - return atoms - - def copy(self) -> "NucleotideChain": - """Copies the instance of NucleotideChain into a new, identical instance.""" - nc = NucleotideChain(self._name) - - nucleotides = [nucl.copy() for nucl in self._nucleotides] - - nc._nucleotides = nucleotides - - for nucl in nc._nucleotides: - nucl._parent = nc - - nc._connect_nucleotides() - - return nc - - @property - def residues(self) -> list[Nucleotide]: - """List of nucleotides in the chain.""" - return self._nucleotides - - @property - def number_of_atoms(self) -> int: - """Number of non-ghost atoms in the nucleotide chain.""" - number_of_atoms = 0 - for nucleotide in self._nucleotides: - number_of_atoms += nucleotide.number_of_atoms - return number_of_atoms - - @property - def total_number_of_atoms(self) -> int: - """Total number of atoms in the nucleotide chain, including ghost atoms.""" - number_of_atoms = 0 - for nucleotide in self._nucleotides: - number_of_atoms += nucleotide.total_number_of_atoms - return number_of_atoms - - @classmethod - def build( - cls, h5_contents: dict[str, list[list[str]]], name: str, nucl_indexes: list[int] - ) -> NucleotideChain: - """ - Creates an instance of the NucleotideChain class, one that contains its constituent :class: `Nucleotide`s. - This method is meant to be used when loading a trajectory from disk and so may be called when the - :class: `ChemicalSystem`.load() method is called. - - :param h5_contents: The contents of an MDANSE HDF5 Trajectory describing a chemical system. Obtained by calling - the :class: `ChemicalSystem`.load() method. - :type h5_contents: dict - - :param name: A name for the chain. - :type name: str - - :param nucl_indexes: List of indexes of :class: `Nucleotide`s that compose this NucleotideChain, pointing to - `h5_contents['nucleotides']` - :type nucl_indexes: list - - :return: An instance of the NucleotideChain class. - :rtype: NucleotideChain - """ - nc = cls(name) - - contents = h5_contents["nucleotides"] - nucleotides = [] - for index in nucl_indexes: - args = [literal_eval(arg.decode("utf8")) for arg in contents[index]] - nucl = Nucleotide.build(h5_contents, *args) - nucl.parent = nc - nucleotides.append(nucl) - - try: - nc.set_nucleotides(nucleotides) - except (InvalidNucleotideChainError, InvalidResidueError) as e: - raise CorruptedFileError( - f"Could not reconstruct NucleotideChain with name {name} from the HDF5 trajectory " - f"due to an issue with the terminal nucleotides. The NucleotideChain that could " - f"not be reconstructed is located in the trajectory at /chemical_system/" - f"nucleotide_chains at index INDEX. The original error is:\n{str(e)}" - ) - - return nc - - def serialize(self, h5_contents: dict[str, list[list[str]]]) -> tuple[str, int]: - """ - Serializes the NucleotideChain object and its contents into strings in preparation of the object being stored on - disk. - - :param h5_contents: A dictionary that stores all serialized information for the whole ChemicalSystem. - :type h5_contents: dict - - :return: A tuple containing the string 'nucleotide_chains' and the index of the serialization data of this - NucleotideChain in the provided dictionary. - :rtype: tuple - """ - if "nucleotides" in h5_contents: - res_indexes = list( - range( - len(h5_contents["nucleotides"]), - len(h5_contents["nucleotides"]) + len(self._nucleotides), - ) - ) - else: - res_indexes = list(range(len(self._nucleotides))) - - for nucl in self._nucleotides: - nucl.serialize(h5_contents) - - h5_contents.setdefault("nucleotide_chains", []).append( - [repr(self._name), str(res_indexes)] - ) - - return "nucleotide_chains", len(h5_contents["nucleotide_chains"]) - 1 - - @property - def nucleotides(self): - return self._nucleotides - - def set_nucleotides(self, nucleotides: list[Nucleotide]) -> None: - """ - Sets the provided Nucleotide objects as the nucleotides making up this chain, and creates bonds between them. - They are connected in the order that they are passed in to this method, so the first nucleotide must the 5' - terminus and the last one must be the 3' terminus. - - :param nucleotides: A list of nucleotides that will make up this chain. - :type nucleotides: list - - :return: None - """ - self._nucleotides = [] - for nucleotide in nucleotides: - nucleotide.parent = self - self._nucleotides.append(nucleotide) - - self._connect_nucleotides() - - @property - def sugars(self) -> list[Atom]: - """A list of atoms in the nucleotide chain that are a part of the sugar part of a nucleotide.""" - atoms = [] - for at in self.atom_list: - if "sugar" in at.groups: - atoms.append(at) - return atoms - - -class PeptideChain(_ChemicalEntity): - """A peptide chain composed of bonded amino acid residues.""" - - def __init__(self, name: str): - """ - The PeptideChain is instantiated empty. To set its component Residues, the set_residues() method must be called. - - :param name: The name of this PeptideChain - :type name: str - """ - - super(PeptideChain, self).__init__() - - self._name = name - - self._residues = [] - - def _connect_residues(self) -> None: - ratoms_in_first_residue = [ - at - for at in self._residues[0].atom_list - if getattr(at, "nter_connected", False) - ] - if not ratoms_in_first_residue: - raise InvalidPeptideChainError( - "The first residue in the chain must contain an atom that is connected to " - "the terminal nitrogen. This is signified by an atom having the " - '"nter_connected" property set to True, and happens automatically if the ' - 'residue was created with variant="NT1", and the set_atoms() method was ' - "called with the correct atoms.\nThe provided first residue is " - f"{self._residues[0].name}, its variant is {self._residues[0].variant} and " - f"it contains the following atoms: " - f"{[at.name for at in self._residues[0].atom_list]}. The full info on the " - f"first residue is {repr(self._residues[0])}." - ) - try: - n_atom_in_first_residue = self._residues[0]["N"] - except KeyError: - raise InvalidPeptideChainError( - "The first residue in the chain must contain the terminal nitrogen atom. " - f"However, the first residue that was provided is {self._residues[0].name} " - f"and contains only the following atoms: " - f"{[at.name for at in self._residues[0].atom_list]}.\nThe full info" - f" on the first nucleotide is {repr(self._residues[0])}." - ) - idx = n_atom_in_first_residue.bonds.index("-R") - del n_atom_in_first_residue.bonds[idx] - n_atom_in_first_residue.bonds.extend(ratoms_in_first_residue) - - # Process the last atom - ratoms_in_last_residue = [ - at - for at in self._residues[-1].atom_list - if getattr(at, "cter_connected", False) - ] - if not ratoms_in_last_residue: - raise InvalidPeptideChainError( - "The last residue in the chain must contain an atom that is connected to " - "the terminal carbon. This is signified by an atom having the " - '"cter_connected" property set to True, and happens automatically if the ' - 'residue was created with variant="CT1", and the set_atoms() method was ' - "called with the correct atoms.\nThe provided last residue is " - f"{self._residues[-1].name}, its variant is {self._residues[-1].variant} and" - f" it contains the following atoms: " - f"{[at.name for at in self._residues[-1].atom_list]}. The full info on the" - f" last residue is {repr(self._residues[-1])}." - ) - try: - c_atom_in_last_residue = self._residues[-1]["C"] - except KeyError: - raise InvalidPeptideChainError( - "The last residue in the chain must contain the terminal carbon atom. " - f"However, the last residue that was provided is {self._residues[-1].name} " - f"and contains only the following atoms: " - f"{[at.name for at in self._residues[-1].atom_list]}.\nThe full info" - f" on the last nucleotide is {repr(self._residues[-1])}." - ) - idx = c_atom_in_last_residue.bonds.index("+R") - del c_atom_in_last_residue.bonds[idx] - c_atom_in_last_residue.bonds.extend(ratoms_in_last_residue) - - # Create bonds - for i, current_residue in enumerate(self._residues[:-1]): - next_residue = self._residues[i + 1] - - for atom in current_residue.atom_list: - if "+R" in atom.bonds: - current_atom = atom - current_index = atom.bonds.index("+R") - break - else: - raise InvalidResidueError( - f"The provided residue with index {i}, {current_residue.name}, is invalid " - f'because it does not contain an atom bonded to "R+", i.e. another residue.' - f"\nThe full info on this residue is {repr(current_residue)}" - ) - - for atom in next_residue.atom_list: - if "-R" in atom.bonds: - next_atom = atom - next_index = atom.bonds.index("-R") - break - else: - raise InvalidResidueError( - f"The provided residue with index {i+1}, {next_residue.name}, is invalid " - f'because it does not contain an atom bonded to "R+", i.e. another residue.' - f"\nThe full info on this residue is {repr(next_residue)}" - ) - - current_atom.bonds[current_index] = next_atom - next_atom.bonds[next_index] = current_atom - - def __getitem__(self, item: int): - return self._residues[item] - - def __str__(self): - return "PeptideChain of {} residues".format(len(self._residues)) - - def __repr__(self): - contents = "" - for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if isinstance(value, _ChemicalEntity) and not isinstance(value, Residue): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}(name={value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " - - return f"MDANSE.MolecularDynamics.ChemicalEntity.PeptideChain({contents[:-2]})" - - @property - def atom_list(self) -> list[Atom]: - """A list of all non-ghost atoms in the PeptideChain.""" - atoms = [] - for res in self._residues: - atoms.extend(res.atom_list) - return atoms - - @property - def backbone(self) -> list[Atom]: - """A list of all atoms in the PeptideChain that are a part of the backbone.""" - atoms = [] - for at in self.atom_list: - if "backbone" in at.groups: - atoms.append(at) - return atoms - - def copy(self) -> "PeptideChain": - """Copies the instance of NucleotideChain into a new, identical instance.""" - pc = PeptideChain(self._name) - - residues = [res.copy() for res in self._residues] - - pc._residues = residues - - for res in pc._residues: - res._parent = pc - - pc._connect_residues() - - return pc - - @property - def number_of_atoms(self) -> int: - """The number of non-ghost in the PeptideChain.""" - number_of_atoms = 0 - for residue in self._residues: - number_of_atoms += residue.number_of_atoms - return number_of_atoms - - @property - def total_number_of_atoms(self) -> int: - """The total number of atoms in the PeptideChain, including ghosts.""" - number_of_atoms = 0 - for residue in self._residues: - number_of_atoms += residue.total_number_of_atoms - return number_of_atoms - - @property - def peptide_chains(self) -> list["PeptideChain"]: - """The list of PeptideChains in this PeptideChain""" - return [self] - - @property - def peptides(self) -> list[Atom]: - """The list of atoms in the PeptideChain that are a part of a peptide.""" - atoms = [] - for at in self.atom_list: - if "peptide" in at.groups: - atoms.append(at) - return atoms - - @property - def residues(self) -> list[Residue]: - """The list of amino acid Residues that make up this PeptideChain.""" - return self._residues - - @classmethod - def build( - cls, h5_contents: dict[str, list[list[str]]], name: str, res_indexes: list[int] - ) -> PeptideChain: - """ - Creates an instance of the PeptideChain class, one that contains its constituent :class: `Residue`s. - This method is meant to be used when loading a trajectory from disk and so may be called when the - :class: `ChemicalSystem`.load() method is called. - - :param h5_contents: The contents of an MDANSE HDF5 Trajectory describing a chemical system. Obtained by calling - the :class: `ChemicalSystem`.load() method. - :type h5_contents: dict - - :param name: A name for the chain. - :type name: str - - :param res_indexes: List of indexes of :class: `Residue`s that compose this PeptideChain, pointing to - `h5_contents['residues']` - :type res_indexes: list - - :return: An instance of the PeptideChain class. - :rtype: PeptideChain - """ - pc = cls(name) - - contents = h5_contents["residues"] - residues = [] - for index in res_indexes: - args = [literal_eval(arg.decode("utf8")) for arg in contents[index]] - res = Residue.build(h5_contents, *args) - res.parent = pc - residues.append(res) - - try: - pc.set_residues(residues) - except (InvalidPeptideChainError, InvalidResidueError) as e: - raise CorruptedFileError( - f"Could not reconstruct PeptideChain with name {name} from the HDF5 trajectory " - f"due to an issue with the terminal residues. The PeptideChain that could " - f"not be reconstructed is located in the trajectory at /chemical_system/" - f"peptide_chains at index INDEX. The original error is:\n{str(e)}" - ) - - return pc - - def serialize(self, h5_contents: dict[str, list[list[str]]]) -> tuple[str, int]: - """ - Serializes the PeptideChain object and its contents into strings in preparation of the object being stored on - disk. - - :param h5_contents: A dictionary that stores all serialized information for the whole ChemicalSystem. - :type h5_contents: dict - - :return: A tuple containing the string 'peptide_chains' and the index of the serialization data of this - PeptideChain in the provided dictionary. - :rtype: tuple - """ - if "residues" in h5_contents: - res_indexes = list( - range( - len(h5_contents["residues"]), - len(h5_contents["residues"]) + len(self._residues), - ) - ) - else: - res_indexes = list(range(len(self._residues))) - - for res in self._residues: - res.serialize(h5_contents) - - h5_contents.setdefault("peptide_chains", []).append( - [repr(self._name), str(res_indexes)] - ) - - return "peptide_chains", len(h5_contents["peptide_chains"]) - 1 - - def set_residues(self, residues: list[Residue]) -> None: - """ - Populates the PeptideChain with amino acid Residues. - - :param residues: List of residues that the PeptideChain consists of. - :type residues: list - - :return: None - """ - self._residues = [] - for residue in residues: - residue.parent = self - self._residues.append(residue) - - self._connect_residues() - - @property - def sidechains(self) -> list[Atom]: - """A list of atoms in the PeptideChain that are part of an amino acid side-chain.""" - atoms = [] - for at in self.atom_list: - if "sidechain" in at.groups: - atoms.append(at) - return atoms - - -class Protein(_ChemicalEntity): - """A Protein consisting of one or more peptide chains.""" - - def __init__(self, name: str = ""): - """ - The Peptide class is instantiated empty; for it to contain peptide chains, the set_peptide_chains() method must - be called first. - - :param name: The name of the protein - :type name: str - """ - super().__init__() - - self._name = name - - self._peptide_chains = [] - - def __getitem__(self, item: int) -> PeptideChain: - return self._peptide_chains[item] - - def __repr__(self): - contents = "" - for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if isinstance(value, ChemicalSystem): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}(name={value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " - - return f"MDANSE.MolecularDynamics.ChemicalEntity.Protein({contents[:-2]})" - - def __str__(self): - return f"Protein {self.name} consisting of {len(self.peptide_chains)} peptide chains" - - @property - def atom_list(self) -> list[Atom]: - """List of all non-ghost atoms in the Protein.""" - atom_list = [] - for c in self._peptide_chains: - atom_list.extend(c.atom_list) - - return atom_list - - @property - def backbone(self) -> list[Atom]: - """A list of all atoms in the Protein that are a part of the backbone.""" - atoms = [] - for at in self.atom_list: - if "backbone" in at.groups: - atoms.append(at) - return atoms - - def copy(self) -> "Protein": - """Copies the instance of Protein into a new, identical instance.""" - p = Protein(self._name) - - peptide_chains = [pc.copy() for pc in self._peptide_chains] - - p._peptide_chains = peptide_chains - - for pc in p._peptide_chains: - pc._parent = p - - return p - - @property - def number_of_atoms(self) -> int: - """The number of non-ghost atoms in the Protein.""" - number_of_atoms = 0 - for peptide_chain in self._peptide_chains: - number_of_atoms += peptide_chain.number_of_atoms - return number_of_atoms - - @property - def total_number_of_atoms(self) -> int: - """The total number of atoms in the protein, including ghosts.""" - number_of_atoms = 0 - for peptide_chain in self._peptide_chains: - number_of_atoms += peptide_chain.total_number_of_atoms - return number_of_atoms - - def set_peptide_chains(self, peptide_chains: list[PeptideChain]) -> None: - """ - Sets the provided peptide chains as the ones that make up this Protein. - - :param peptide_chains: A list of peptide chains that make up this Protein - :type peptide_chains: list - - :return: None - """ - self._peptide_chains = peptide_chains - for pc in self._peptide_chains: - pc.parent = self - - @property - def peptide_chains(self) -> list[PeptideChain]: - """A list of peptide chains that make up this Protein.""" - return self._peptide_chains - - @property - def peptides(self) -> list[Atom]: - """A list of all atoms in the Protein that are a part of a peptide.""" - atoms = [] - for at in self.atom_list: - if "peptide" in at.groups: - atoms.append(at) - return atoms - - @property - def residues(self) -> list[Residue]: - """A list of all amino acid Residues in the Protein.""" - residues = [] - for pc in self._peptide_chains: - residues.extend(pc.residues) - - return residues - - @classmethod - def build( - cls, - h5_contents: dict[str, list[list[str]]], - name: str, - peptide_chain_indexes: list[int], - ) -> Protein: - """ - Creates an instance of the Protein class, one that contains its constituent :class: `PeptideChain`s. - This method is meant to be used when loading a trajectory from disk and so may be called when the - :class: `ChemicalSystem`.load() method is called. - - :param h5_contents: The contents of an MDANSE HDF5 Trajectory describing a chemical system. Obtained by calling - the :class: `ChemicalSystem`.load() method. - :type h5_contents: dict - - :param name: A name for the chain. - :type name: str - - :param peptide_chain_indexes: List of indexes of :class: `PeptideChain`s that compose this Protein, pointing to - `h5_contents['peptide_chains']` - :type peptide_chain_indexes: list - - :return: An instance of the Protein class. - :rtype: Protein - """ - p = cls(name) - - contents = h5_contents["peptide_chains"] - peptide_chains = [] - for index in peptide_chain_indexes: - args = [literal_eval(arg.decode("utf8")) for arg in contents[index]] - pc = PeptideChain.build(h5_contents, *args) - pc.parent = p - peptide_chains.append(pc) - - p.set_peptide_chains(peptide_chains) - - return p - - def serialize(self, h5_contents: dict[str, list[list[str]]]) -> tuple[str, int]: - """ - Serializes the Protein object and its contents into strings in preparation of the object being stored on disk. - - :param h5_contents: A dictionary that stores all serialized information for the whole ChemicalSystem. - :type h5_contents: dict - - :return: A tuple containing the string 'proteins' and the index of the serialization data of this Protein in the - provided dictionary. - :rtype: tuple - """ - if "peptide_chains" in h5_contents: - pc_indexes = list( - range( - len(h5_contents["peptide_chains"]), - len(h5_contents["peptide_chains"]) + len(self._peptide_chains), - ) - ) - else: - pc_indexes = list(range(len(self._peptide_chains))) - - h5_contents.setdefault("proteins", []).append( - [repr(self._name), str(pc_indexes)] - ) - - for pc in self._peptide_chains: - pc.serialize(h5_contents) - - return "proteins", len(h5_contents["proteins"]) - 1 - - @property - def sidechains(self) -> list[Atom]: - """A list of all atoms in the Protein that are a part of a sidechain.""" - atoms = [] - for at in self.atom_list: - if "sidechain" in at.groups: - atoms.append(at) - return atoms - - -def translate_atom_names( - database: Union[MoleculesDatabase, ResiduesDatabase, NucleotidesDatabase], - molname: str, - atoms: list[str], -) -> list[str]: - """ - Changes the names of all atoms in a given compound to the default names used in MDANSE. The names provided to this - function must be registered in the database provided in the database parameter, either as the default name or in the - 'alternatives'. - - :param database: Database of compounds in which the compound and its constituent atoms are registered. - :type database: one of MOLECULES_DATABASE, RESIDUES_DATABASE, or NUCLEOTIDES_DATABASE - - :param molname: The name of the chemical compound registered in the provided database whose atoms are to be renamed. - :type molname: str - - :param atoms: A list of atom names to be renamed. All of them must be part of the molname chemical compound. - :type atoms: list - - :return: The list of renamed atoms. - :rtype: list - """ - if not molname in database: - raise UnknownMoleculeError("The molecule {} is unknown".format(molname)) - - renamed_atoms = [] - for atom in atoms: - for dbat, dbinfo in database[molname]["atoms"].items(): - if dbat == atom or atom in dbinfo["alternatives"]: - renamed_atoms.append(dbat) - break - else: - raise UnknownAtomError("The atom {} is unknown".format(atom)) - - return renamed_atoms - - -class ChemicalSystem(_ChemicalEntity): - """A collection of all chemical compounds in a trajectory.""" - - def __init__(self, name: str = ""): - """ - - :param name: The name of the ChemicalSystem - :type name: str - """ - super(ChemicalSystem, self).__init__() - - self._chemical_entities = [] - - self._configuration = None - - self._number_of_atoms = 0 - - self._total_number_of_atoms = 0 - - self._name = name - - self._bonds = [] - - self._atoms = None - - self.rdkit_mol = Chem.RWMol() - - def __repr__(self): - contents = [] - for key, value in self.__dict__.items(): - if key == "rdkit_mol": - continue - contents.append(f'{key[1:] if key[0] == "_" else key}={repr(value)}') - - contents = ", ".join(contents) - return f"MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem({contents})" - - def __str__(self): - return f"ChemicalSystem {self.name} consisting of {len(self._chemical_entities)} chemical entities" - - def add_chemical_entity(self, chemical_entity: _ChemicalEntity) -> None: - """ - Adds the provided ChemicalEntity to the ChemicalSystem. - - :param chemical_entity: The ChemicalEntity to be added. - :type chemical_entity: Any subclass of _ChemicalEntity - - :return: None - """ - if not isinstance(chemical_entity, _ChemicalEntity): - raise InvalidChemicalEntityError("Invalid type") - - for at in chemical_entity.atom_list: - at.index = self._number_of_atoms - self._number_of_atoms += 1 - - # add the atoms to the rdkit molecule, ghost atoms are - # never added to the rdkit molecule object - atm_num = ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_number") - rdkit_atm = Chem.Atom(atm_num) - - # makes sure that rdkit doesn't add extra hydrogens - rdkit_atm.SetNumExplicitHs(0) - rdkit_atm.SetNoImplicit(True) - - self.rdkit_mol.AddAtom(rdkit_atm) - - self._total_number_of_atoms += chemical_entity.total_number_of_atoms - - chemical_entity.parent = self - - self._chemical_entities.append(chemical_entity) - - if hasattr(chemical_entity, "_bonds") and hasattr(chemical_entity, "index"): - for bond in chemical_entity._bonds: - number_bond = [chemical_entity.index, bond.index] - if number_bond not in self._bonds: - self._bonds.append(number_bond) - - # add the bonds between the rdkit atoms, the atom index in - # this chemical system needs to be unique and fixed otherwise - # there could be issues - bonds_added = [] - for at_i in chemical_entity.atom_list: - i = at_i.index - for at_j in at_i.bonds: - j = at_j.index - if i == j: - continue - bond_idxs = sorted([i, j]) - if bond_idxs not in bonds_added: - # there is currently no bonding information in - # MDANSE, we will have to default to the UNSPECIFIED - # bond type. - single = Chem.rdchem.BondType.UNSPECIFIED - self.rdkit_mol.AddBond(i, j, single) - bonds_added.append(bond_idxs) - - self._configuration = None - - self._atoms = None - - def has_substructure_match(self, smarts: str) -> bool: - """Check if there is a substructure match. - - Parameters - ---------- - smarts : str - SMARTS string. - - Returns - ------- - bool - True if the there is a substructure match. - """ - return self.rdkit_mol.HasSubstructMatch(Chem.MolFromSmarts(smarts)) - - def get_substructure_matches( - self, smarts: str, maxmatches: int = 1000000 - ) -> set[int]: - """Get the indexes which match the smarts string. Note that - the default bond type in MDANSE is - Chem.rdchem.BondType.UNSPECIFIED. - - Parameters - ---------- - smarts : str - SMARTS string. - maxmatches : int - Maximum number of matches used in the GetSubstructMatches - rdkit method. - - Returns - ------- - set[int] - An set of matched atom indices. - """ - substruct_set = set() - matches = self.rdkit_mol.GetSubstructMatches( - Chem.MolFromSmarts(smarts), maxMatches=maxmatches - ) - for match in matches: - substruct_set.update(match) - return substruct_set - - @property - def atom_list(self) -> list[Atom]: - """List of all non-ghost atoms in the ChemicalSystem.""" - atom_list = [] - for ce in self._chemical_entities: - atom_list.extend(ce.atom_list) - - return atom_list - - @property - def atoms(self) -> list[Atom]: - """A list of all non-ghost atoms in the ChemicalSystem, sorted by their index.""" - from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms - - if self._atoms is None: - self._atoms = sorted_atoms(self.atom_list) - - return self._atoms - - @property - def chemical_entities(self) -> list[_ChemicalEntity]: - """ - A list of all chemical entities in this ChemicalSystem. Only the entities registered in the ChemicalSystem will - be returned; their children will not. I.e., if a Molecule object is added to this ChemicalSystem via the - add_chemical_entity() method, this property will only return the Molecule object, not its consituent Atom - objects. - """ - return self._chemical_entities @property def configuration(self) -> _Configuration: diff --git a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py index 53f5e4ebf7..7778fe5ac9 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py +++ b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py @@ -31,23 +31,3 @@ def test_molecule_finder(trajectory: HDFTrajectoryInputData): coordinates = configuration._variables["coordinates"] print(coordinates.shape) - -@pytest.mark.xfail(reason="see docstring") -def test_molecule_assignment(trajectory: HDFTrajectoryInputData): - """As of today (17 Oct 2023) this test does not pass. - Topology class writes out the atom coordinates to a PDB file buffer, - and RDKit scans it for molecules. - Apparently RDKit does not apply the periodic boundary conditions, - and the molecules that were on the edge of the simulation box - end up in several pieces. - At the moment we use the Connectivity class instead. - """ - chem_system = trajectory.chemical_system - configuration = chem_system.configuration - topology = Topology(trajectory, chem_system) - mol = topology.scan_trajectory_frame(0) - SanitizeMol(mol) - gas_bits = GetMolFrags(mol, asMols=True) - all_lengths = np.array([mol.GetNumAtoms() for mol in gas_bits]) - # assert len(gas_bits) == 20 - assert np.all(all_lengths == 3) From e9b5067bbaa786cc2db11bcfb2ed943f2e2b9bd4 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 22 Nov 2024 16:58:09 +0000 Subject: [PATCH 10/82] Remove most of ChemicalEntity.py --- MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py | 1060 +---------------- 1 file changed, 63 insertions(+), 997 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py index f0581ab9b4..8cbf457eca 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py @@ -13,719 +13,24 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # + from __future__ import annotations +from typing import TYPE_CHECKING, List, Tuple +import copy -import abc -from ast import literal_eval -from typing import Union, TYPE_CHECKING, List, Tuple, Dict import h5py import numpy as np from rdkit import Chem -from numpy.typing import NDArray from MDANSE.Chemistry import ( ATOMS_DATABASE, ) -from MDANSE.Mathematics.Geometry import superposition_fit, center_of_mass -from MDANSE.Mathematics.LinearAlgebra import delta, Quaternion, Tensor, Vector -from MDANSE.Mathematics.Transformation import Rotation, RotationTranslation, Translation from MDANSE.MLogging import LOG +from MDANSE.MolecularDynamics.Trajectory import Trajectory if TYPE_CHECKING: from MDANSE.MolecularDynamics.Configuration import _Configuration -class UnknownAtomError(Exception): - pass - - -class InvalidVariantError(Exception): - pass - - -class InvalidChemicalEntityError(Exception): - pass - - -class InconsistentChemicalSystemError(Exception): - pass - - -class ChemicalEntityError(Exception): - pass - - -class CorruptedFileError(Exception): - pass - - -class _ChemicalEntity(metaclass=abc.ABCMeta): - """Abstract base class for other chemical entities.""" - - def __init__(self): - self._parent = None - - self._name = "" - - def __getstate__(self): - return self.__dict__ - - def __setstate__(self, state): - self.__dict__ = state - - @property - @abc.abstractmethod - def atom_list(self): - pass - - @abc.abstractmethod - def copy(self): - pass - - @property - def full_name(self) -> str: - """The full name of this chemical entity, which includes the names of all parent chemical entities.""" - full_name = self.name - parent = self._parent - while parent is not None: - full_name = "{}.{}".format(parent.name, full_name) - parent = parent.parent - - return full_name - - @property - @abc.abstractmethod - def number_of_atoms(self): - pass - - @property - def parent(self): - return self._parent - - @parent.setter - def parent(self, parent): - self._parent = parent - - @property - def name(self): - return self._name - - @name.setter - def name(self, name): - self._name = name - - @abc.abstractmethod - def serialize(self, h5_file): - pass - - def group(self, name: str) -> list["Atom"]: - """ - Finds all atoms in this chemical entity that are a part of the provided group. - - :param name: The name of the group whose atoms are being searched for. - :type name: str - - :return: List of atoms that are a part of the provided group. - :rtype: list - """ - selected_atoms = [] - for at in self.atom_list: - if not hasattr(at, "groups"): - continue - - if name in at.groups: - selected_atoms.append(at) - - return selected_atoms - - def center_of_mass(self, configuration: _Configuration) -> NDArray[np.float64]: - """ - Determines the coordinates of the centre of mass of this chemical entity. - - :param configuration: The configuration corresponding to the chemical system whose part this chemical enitity is - :type configuration: any subclass of MDANSE.MolecularDynamics.Configuration._Configuration - - :return: The coordinates of the centre of mass of this chemical entity. - :rtype: numpy.ndarray - """ - coords = configuration["coordinates"] - masses = [ - ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") - for at in self.atom_list - ] - indices = [at.index for at in self.atom_list] - - return center_of_mass(coords[indices], masses) - - def centre_of_mass(self, configuration: _Configuration) -> NDArray[np.float64]: - """Wrapper around the :py:meth: `center_of_mass()` method.""" - return self.center_of_mass(configuration) - - @property - def mass(self) -> float: - """The mass of this chemical entity. This is the sum of all non-ghost atoms in this chemical entity.""" - return sum(self.masses) - - @property - def masses(self) -> list[float]: - """A list of masses of all non-ghost atoms within this chemical entity.""" - return [ - ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") - for at in self.atom_list - ] - - def find_transformation_as_quaternion( - self, conf1: _Configuration, conf2: Union[_Configuration, None] = None - ) -> tuple[Quaternion, Vector, Vector, float]: - """ - Finds a linear transformation that, when applied to this chemical entity with its coordinates defined in - configuration conf1, minimizes the RMS distance to the conformation in conf2. Alternatively, if conf2 is None, - a linear transformation from the current configuration of the ChemicalSystem to conf1 is returned. - - Unlike :py:method: `find_transformation()`, this method returns a Quaternion corresponding to the rotation. - Under the hood, this method calls :func: `MDANSE.Mathematics.Geometry.superposition_fit()`. - - :param conf1: the configuration which is considered the initial configuration for the transformation if conf2 is - set, and the final configuration if it is not - :type conf1: :class: `~MDANSE.MolecularDynamics.Configuration.Configuration` - - :param conf2: the configuration which is considered the target configuration of the transformation, or None - :type conf2: :class: `~MDANSE.MolecularDynamics.Configuration.Configuration` or NoneType - - :return: The quaternion corresponding to the rotation, vectors of the centres of mass of both configurations and - the minimum root-mean-square distance between the configurations. - :rtype: tuple of (:class: `MDANSE.Mathematics.LinearAlgebra.Quaternion`, - :class: `MDANSE.Mathematics.LinearAlgebra.Vector`, - :class: `MDANSE.Mathematics.LinearAlgebra.Vector`, - float) - """ - chemical_system = self.root_chemical_system - if chemical_system is None: - raise ChemicalEntityError( - "Only chemical entities which are a part of a ChemicalSystem can be transformed." - f' The provided chemical entity, "{str(self)}", has its top level parent ' - f"{str(self.top_level_chemical_entity)} which is not a part of any ChemicalSystem" - f".\nFull chemical entity information: {repr(self)}" - ) - - if chemical_system.configuration.is_periodic: - raise ValueError( - "superposition in periodic configurations is not defined, therefore the configuration of " - "the root chemical system of this chemical entity must not be periodic." - ) - - if conf1.chemical_system != chemical_system: - raise ValueError( - "conformations come from different chemical systems: the root chemical system of this " - f'chemical entity is "{chemical_system.name}" but the chemical system registered with the ' - f'provided configuration (conf1) is "{conf1.chemical_system.name}".\nRoot chemical system:' - f" {repr(chemical_system)}\nConfiguration chemical system: {repr(conf1.chemical_system)}" - ) - - if conf2 is None: - conf2 = conf1 - conf1 = chemical_system.configuration - else: - if conf2.chemical_system != chemical_system: - raise ValueError( - "conformations come from different chemical systems: the root chemical system of this" - f' chemical entity is "{chemical_system.name}" but the chemical system registered with' - f' the provided configuration (conf2) is "{conf2.chemical_system.name}".\nRoot ' - f"chemical system: {repr(chemical_system)}\nConfiguration chemical system: " - f"{repr(conf2.chemical_system)}" - ) - - weights = chemical_system.masses - - return superposition_fit( - [ - ( - weights[a.index], - Vector(*conf1["coordinates"][a.index, :]), - Vector(*conf2["coordinates"][a.index, :]), - ) - for a in self.atom_list - ] - ) - - def find_transformation( - self, conf1: _Configuration, conf2: _Configuration = None - ) -> tuple[RotationTranslation, float]: - """ - Finds a linear transformation that, when applied to this chemical entity with its coordinates defined in - configuration conf1, minimizes the RMS distance to the conformation in conf2. Alternatively, if conf2 is None, - a linear transformation from the current configuration of the ChemicalSystem to conf1 is returned. - - It uses the :method: `find_transformation_as_quaternion()` to do this, and then transforms its results to return - an :class: `MDANSE.Mathematics.Transformation.RotationTranslation` object. - - :param conf1: the configuration in which this chemical entity is - :type conf1: :class:`~MDANSE.MolecularDynamics.Configuration.Configuration` - ` - :param conf1: the configuration which is considered the initial configuration for the transformation if conf2 is - set, and the final configuration if it is not - :type conf1: :class: `~MDANSE.MolecularDynamics.Configuration.Configuration` - - :param conf2: the configuration which is considered the target configuration of the transformation, or None - :type conf2: :class: `~MDANSE.MolecularDynamics.Configuration.Configuration` or NoneType - - :returns: the linear transformation corresponding to the transformation from conf1 to conf2, or from current - configuration to conf1, and the minimum root-mean-square distance - :rtype: tuple of (:class: `MDANSE.Mathematics.Transformation.RotationTranslation`, float) - """ - q, cm1, cm2, rms = self.find_transformation_as_quaternion(conf1, conf2) - return Translation(cm2) * q.asRotation() * Translation(-cm1), rms - - def center_and_moment_of_inertia( - self, configuration: _Configuration - ) -> tuple[Vector, Tensor]: - """ - Calculates the centre of masses and the inertia tensor of this chemical entity. - - :param configuration: a configuration that contains coordinates of this chemical entity - :type configuration: :class:`~MDANSE.MolecularDynamics.Configuration.Configuration` - - :returns: the center of mass and the moment of inertia tensor in the given configuration - :rtype: tuple of (:class: `MDANSE.Mathematics.LinearAlgebra.Vector`, - :class: `MDANSE.Mathematics.LinearAlgebra.Tensor`) - """ - - m = 0.0 - mr = Vector(0.0, 0.0, 0.0) - t = Tensor(3 * [3 * [0.0]]) - for atom in self.atom_list: - ma = ATOMS_DATABASE.get_atom_property(atom.symbol, "atomic_weight") - r = Vector(configuration["coordinates"][atom.index, :]) - m += ma - mr += ma * r - t += ma * r.dyadic_product(r) - cm = mr / m - t -= m * cm.dyadic_product(cm) - t = t.trace() * delta - t - return cm, t - - def centre_and_moment_of_inertia( - self, configuration: _Configuration - ) -> tuple[Vector, Tensor]: - """Wrapper around :meth: `center_and_moment_of_inertia()`.""" - return self.center_and_moment_of_inertia(configuration) - - def normalizing_transformation( - self, configuration: _Configuration, representation: str = None - ) -> RotationTranslation: - """ - Calculate a linear transformation that shifts the center of mass of the object to the coordinate origin and - makes its principal axes of inertia parallel to the three coordinate axes. - - :param configuration: a configuration that contains coordinates of this chemical entity - :type configuration: :class:`~MDANSE.MolecularDynamics.Configuration.Configuration` - - :param representation: the specific representation for axis alignment: - Ir : x y z <--> b c a - IIr : x y z <--> c a b - IIIr : x y z <--> a b c - Il : x y z <--> c b a - IIl : x y z <--> a c b - IIIl : x y z <--> b a c - :type representation: str - - :returns: the normalizing transformation - :rtype: :class: `MDANSE.Mathematics.Transformation.RotationTranslation` - """ - - cm, inertia = self.center_and_moment_of_inertia(configuration) - ev, diag = np.linalg.eig(inertia.array) - diag = np.transpose(diag) - if np.linalg.det(diag) < 0: - diag[0] = -diag[0] - - if representation is not None: - seq = np.argsort(ev) - if representation == "Ir": - seq = np.array([seq[1], seq[2], seq[0]]) - elif representation == "IIr": - seq = np.array([seq[2], seq[0], seq[1]]) - elif representation == "IIIr": - pass - elif representation == "Il": - seq = seq[2::-1] - elif representation == "IIl": - seq[1:3] = np.array([seq[2], seq[1]]) - elif representation == "IIIl": - seq[0:2] = np.array([seq[1], seq[0]]) - else: - raise ValueError( - f"invalid input for parameter repr: a value of {repr(representation)} was provided, " - 'but only the following values are accepted: "Ir", "IIr", "IIIr", "Il", "IIl", "IIIl"' - ) - diag = np.take(diag, seq) - - return Rotation(diag) * Translation(-cm) - - @property - def root_chemical_system(self) -> Union["ChemicalSystem", None]: - """ - The :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` of which part this chemical entity is, or None if - it is not a part of one. - """ - if isinstance(self, ChemicalSystem): - return self - else: - try: - return self._parent.root_chemical_system - except AttributeError: - return None - - @property - def top_level_chemical_entity(self) -> "_ChemicalEntity": - """ - The ultimate non-system parent of this chemical entity, i.e. the parent of a parent etc. until an entity that - is directly a child of a :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem`, wherein the child is returned. - If this chemical entity is not a part of a ChemicalSystem, the entity whose parent is None is returned. - """ - if isinstance(self._parent, ChemicalSystem): - return self - else: - try: - return self._parent.top_level_chemical_entity - except AttributeError: - return self - - @property - @abc.abstractmethod - def total_number_of_atoms(self): - pass - - -class Atom(_ChemicalEntity): - """A representation of atom in a trajectory.""" - - def __init__( - self, - symbol: str = "H", - name: str = None, - bonds: list["Atom"] = None, - groups: list[str] = None, - ghost: bool = False, - **kwargs, - ): - """ - :param symbol: The chemical symbol of the Atom. It has to be registered in the ATOMS_DATABASE. - :type symbol: str - - :param name: The name of the Atom. If this is not provided, the symbol is used as the name as well - :type nameL str - - :param bonds: List of Atom objects that this Atom is chemically bonded to. - :type bonds: list - - :param groups: List of groups that this Atom is a part of, e.g. sidechain. - :type groups: list - - :param ghost: - :type ghost: bool - - :param kwargs: Any additional parameters that should be set during instantiation. - """ - - super(Atom, self).__init__() - - self._symbol = symbol - - if self._symbol not in ATOMS_DATABASE: - raise UnknownAtomError("The atom {} is unknown".format(self.symbol)) - - self._name = name if name else symbol - - self._bonds = bonds if bonds else [] - - self._groups = groups if groups else [] - - self._ghost = ghost - - self._index = kwargs.pop("index", None) - - self._parent = None - - self.element = ATOMS_DATABASE.get_atom_property(self._symbol, "element") - - for k, v in kwargs.items(): - try: - setattr(self, k, v) - except AttributeError: - raise AttributeError( - f"Could not set attribute {k} to value {v}, probably because this is a protected " - f"attribute of this class." - ) - - def __hash__(self) -> int: - text = self._symbol - number = self._index - temp = text + "_" + str(number) - return temp.__hash__() - - def copy(self) -> "Atom": - """ - Creates a copy of the current instance of this class. - - :return: A copy of the current instance. - :rtype: MDANSE.Chemistry.ChemicalEntity.Atom - """ - - a = Atom(symbol=self._symbol) - - for k, v in self.__dict__.items(): - setattr(a, k, v) - - a._bonds = [bat.name for bat in self._bonds] - - return a - - def restore_bonds(self, atom_dict: dict[str, Atom]) -> List[Tuple[int, int]]: - """After copying, the Atom._bonds is filled with atom NAMES. - This method uses a dictionary of name: Atom pairs to - replace the names with Atom instances. - Trying to copy the Atom instances directly will result - in infinite recursion. - - Arguments: - atom_dict -- dictionary of str: atom pairs, - where the key is the name of the Atom instance - """ - new_bonds = [atom_dict[atm.name] for atm in self._bonds] - self._bonds = new_bonds - return [(self.index, other.index) for other in self._bonds] - - def __eq__(self, other): - if not isinstance(other, Atom): - return False - if not self._index == other._index: - return False - if not self._symbol == other._symbol: - return False - if not self._name == other._name: - return False - return True - - def __getitem__(self, item): - return getattr(self, item) - - def __getstate__(self): - return self.__dict__ - - def __setstate__(self, state): - self.__dict__ = state - - def __str__(self): - return self.full_name - - def __repr__(self): - contents = "" - for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if key == "bonds": - bonds = ", ".join( - [ - f'Atom({atom.name if hasattr(atom, "name") else atom})' - for atom in self.bonds - ] - ) - contents += f"bonds=[{bonds}]" - elif isinstance(value, _ChemicalEntity): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}({value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " - - return f"MDANSE.Chemistry.ChemicalEntity.Atom({contents[:-2]})" - - @property - def atom_list(self) -> list["Atom"]: - return [self] if not self.ghost else [] - - @property - def total_number_of_atoms(self) -> int: - return 1 - - @property - def number_of_atoms(self) -> int: - return int(self.ghost) - - @property - def bonds(self) -> list["Atom"]: - """A list of atoms to which this atom is chemically bonded.""" - return self._bonds - - @bonds.setter - def bonds(self, bonds: list["Atom"]) -> None: - self._bonds = bonds - - @property - def ghost(self) -> bool: - return self._ghost - - @ghost.setter - def ghost(self, ghost: bool) -> None: - self._ghost = ghost - - @property - def groups(self) -> list[str]: - """A list of groups to which this atom belongs, e.g. sidechain.""" - return self._groups - - @property - def index(self) -> int: - """The index of the atom in the trajectory. Once set, it cannot be changed anymore.""" - return self._index - - @index.setter - def index(self, index: int) -> None: - if self._index is not None: - return - self._index = index - - @property - def name(self) -> str: - """The full name of the atom, e.g. Hydrogen.""" - return self._name - - @name.setter - def name(self, name: str) -> None: - self._name = name - - @property - def symbol(self) -> str: - """The chemical symbol of the atom. The symbol must be registered in ATOMS_DATABASE.""" - return self._symbol - - @symbol.setter - def symbol(self, symbol: str) -> None: - if symbol not in ATOMS_DATABASE: - raise UnknownAtomError("The atom {} is unknown".format(symbol)) - - self._symbol = symbol - - @classmethod - def build( - cls, - h5_contents: Union[None, dict[str, list[list[str]]]], - symbol: str, - name: str, - index: str, - ghost: bool, - ) -> Atom: - """ - Creates an instance of the Atom class. This method is meant to be used when loading a trajectory from disk and - so may be called when the :class: `ChemicalSystem`.load() method is called. - - :param h5_contents: A parameter present solely for compatibility with other classes' build() methods. It is not - used. - :type h5_contents: None or dict - - :param symbol: The chemical symbol of the Atom. It has to be registered in the ATOMS_DATABASE. - :type symbol: str - - :param name: The name of the Atom. If this is not provided, the symbol is used as the name as well - :type name: str - - :param index: The unique atom index. Since AtomCluster saves it, Atom must save it too. - :type index: str - - :param ghost: - :type ghost: bool - """ - return cls(symbol=symbol, name=name, index=int(index), ghost=ghost) - - def serialize(self, h5_contents: dict[str, list[list[str]]]) -> tuple[str, int]: - """ - Serializes the Atom object into a string in preparation of the object being stored on disk. - - :param h5_contents: A dictionary that stores all serialized information for the whole ChemicalSystem. - :type h5_contents: dict - - :return: A tuple containing the string 'atoms' and the index of the serialization data of this Atom in the - provided dictionary. - :rtype: tuple - """ - h5_contents.setdefault("atoms", []).append( - [repr(self.symbol), repr(self.name), str(self.index), str(self.ghost)] - ) - - return "atoms", len(h5_contents["atoms"]) - 1 - - -class AtomGroup(_ChemicalEntity): - """ - An arbitrary selection of atoms that belong to the same chemical system. Unlike in Molecule and AtomCluster, the - atoms in an AtomGroup do not have to be related in any way other than that they have to exist in the same system. - Further, AtomGroup does not have the serialize() or the build() method defined, and so it will not be saved on disk - and cannot be loeaded from disk. - """ - - def __init__(self, atoms: list[Atom]): - """ - - :param atoms: The list of atoms that form this AtomGroup - :type atoms: list - """ - super(AtomGroup, self).__init__() - - s = set([at.root_chemical_system for at in atoms]) - if len(s) != 1: - raise ChemicalEntityError("The atoms comes from different chemical systems") - - self._atoms = atoms - - self._chemical_system = list(s)[0] - - def __repr__(self): - contents = "" - for key, value in self.__dict__.items(): - key = key[1:] if key[0] == "_" else key - if isinstance(value, _ChemicalEntity) and not isinstance(value, Atom): - class_name = str(type(value)).replace("", "") - contents += f"{key}={class_name}({value.name})" - else: - contents += f"{key}={repr(value)}" - contents += ", " - - return f"MDANSE.MolecularDynamics.ChemicalEntity.AtomGroup({contents[:-2]})" - - def __str__(self): - return f"AtomGroup consisting of {self.total_number_of_atoms} atoms" - - @property - def atom_list(self) -> list[Atom]: - """The list of all non-ghost atoms in the AtomGroup.""" - return list([at for at in self._atoms if not at.ghost]) - - def copy(self) -> None: - """The copy method is not defined for the AtomGroup class; instances of it cannot be copied.""" - pass - - @property - def number_of_atoms(self) -> int: - """The number of all non-ghost atoms in the AtomGroup.""" - return len([at for at in self._atoms if not at.ghost]) - - @property - def total_number_of_atoms(self) -> int: - """The total number of atoms in the AtomGroup, including ghosts.""" - return len(self._atoms) - - @property - def root_chemical_system(self) -> "ChemicalSystem": - """ - :return: The chemical system whose part all the atoms in this AtomGroup are. - :rtype: MDANSE.Chemistry.ChemicalEntity.ChemicalSystem - """ - return self._chemical_system - - def serialize(self, h5_contents: dict) -> None: - """The serialize method is not defined for the AtomGroup class; it cannot be saved to disk.""" - pass - - class BasicCluster: def __init__(self, index_list: List[int], **kwargs): @@ -733,35 +38,26 @@ def __init__(self, index_list: List[int], **kwargs): self._atoms = index_list -class ChemicalSystem(_ChemicalEntity): - """A collection of all chemical compounds in a trajectory.""" +class ChemicalSystem: - def __init__(self, name: str = ""): + def __init__(self, name: str = "", trajectory=None): """ :param name: The name of the ChemicalSystem :type name: str """ - super(ChemicalSystem, self).__init__() - - self._chemical_entities = [] - - self._configuration = None - - self._number_of_atoms = 0 - - self._total_number_of_atoms = 0 self._name = name + self._trajectory = trajectory + + self._atom_types = [] + self._atom_indices = [] + self._labels = {} # arbitrary tag attached to atoms (e.g. residue name) self._bonds = [] self._clusters = {} - self._labels = {} - - self._atoms = None - self.rdkit_mol = Chem.RWMol() def __repr__(self): @@ -775,10 +71,13 @@ def __repr__(self): return f"MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem({contents})" def __str__(self): - return f"ChemicalSystem {self.name} consisting of {len(self._chemical_entities)} chemical entities" + return f"ChemicalSystem {self._name} consisting of {len(self._atom_types)} atoms in {len(self._clusters)} molecules" def initialise_atoms(self, element_list: List[str]): - self._atom_indices = [self.add_atom(ATOMS_DATABASE.get_atom_property(symbol, "atomic_number")) for symbol in element_list] + self._atom_indices = [ + self.add_atom(self._trajectory.get_atom_property(symbol, "atomic_number")) + for symbol in element_list + ] self._atom_types = element_list self._total_number_of_atoms = len(self._atom_indices) @@ -786,18 +85,20 @@ def add_atom(self, atm_num: int) -> int: rdkit_atm = Chem.Atom(atm_num) rdkit_atm.SetNumExplicitHs(0) rdkit_atm.SetNoImplicit(True) - return self.rdkit_mol.AddAtom(rdkit_atm) + return self.rdkit_mol.AddAtom(rdkit_atm) def add_bonds(self, pair_list: List[Tuple[int]]): self._bonds += pair_list for pair in pair_list: self.rdkit_mol.AddBond(pair[0], pair[1], Chem.rdchem.BondType.UNSPECIFIED) - + def add_clusters(self, group_list: List[List[int]]): for group in group_list: atom_list = [self._atom_types[index] for index in group] unique_atoms, counts = np.unique(atom_list, return_counts=True) - name = " ".join([str(unique_atoms[n])+str(counts[n]) for n in range(len(counts))]) + name = " ".join( + [str(unique_atoms[n]) + str(counts[n]) for n in range(len(counts))] + ) if name not in self._clusters: self._clusters[name] = [] self._clusters[name].append(group) @@ -850,23 +151,6 @@ def atom_list(self) -> list[str]: """List of all non-ghost atoms in the ChemicalSystem.""" return self._atom_types - @property - def atoms(self) -> list[Atom]: - """A list of all non-ghost atoms in the ChemicalSystem, sorted by their index.""" - return self._atom_types - - @property - def chemical_entities(self) -> Dict[str,List[int]]: - """ - A list of all chemical entities in this ChemicalSystem. Only the entities registered in the ChemicalSystem will - be returned; their children will not. I.e., if a Molecule object is added to this ChemicalSystem via the - add_chemical_entity() method, this property will only return the Molecule object, not its consituent Atom - objects. - """ - atoms_in_clusters = np.concatenate(self._clusters.values()) - - - @property def configuration(self) -> _Configuration: """The Configuration that this ChemicalSystem is associated with.""" @@ -874,9 +158,6 @@ def configuration(self) -> _Configuration: @configuration.setter def configuration(self, configuration: _Configuration): - if configuration.chemical_system != self: - raise InconsistentChemicalSystemError("Mismatch between chemical systems") - self._configuration = configuration def copy(self) -> "ChemicalSystem": @@ -888,268 +169,30 @@ def copy(self) -> "ChemicalSystem": """ cs = ChemicalSystem(self._name) - cs._parent = self._parent - - cs._chemical_entities = [ce.copy() for ce in self._chemical_entities] - # for ce in self._chemical_entities: - # cs.add_chemical_entity(ce.copy()) - - new_atoms = {atom.name: atom for atom in cs.atoms} - - for atom in cs.atoms: - cs._bonds += atom.restore_bonds(new_atoms) - - cs._number_of_atoms = self._number_of_atoms - - cs._total_number_of_atoms = self._total_number_of_atoms - - for ce in cs._chemical_entities: - ce._parent = cs + for attribute_name, attribute_value in self.__dict__.items(): + if attribute_name in ["rdkit_mol", "_configuration"]: + continue + setattr(cs, attribute_name, copy.deepcopy(attribute_value)) if self._configuration is not None: conf = self._configuration.clone(cs) cs._configuration = conf - if self._atoms is not None: - _ = cs.atoms - else: - cs._atoms = None - return cs - def rebuild(self, cluster_list: List[Tuple[int]], selection: List[int] = None): - """ - Copies the instance of ChemicalSystem into a new, identical instance. - - :param cluster_list: list of tuples of atom indices, one per cluster - :type List[Tuple[int]]: each element is a tuple of atom indices (int) - """ - - atom_names_before = [atom.name for atom in self.atoms] - clusters = [] - - if selection is not None: - for cluster_number, index_list in enumerate(cluster_list): - temp = AtomCluster( - "cluster_" + str(cluster_number + 1), - [ - self.atom_list[index] - for index in index_list - if index in selection - ], - ) - if temp.number_of_atoms > 0: - clusters.append(temp) - else: - for cluster_number, index_list in enumerate(cluster_list): - temp = AtomCluster( - "cluster_" + str(cluster_number + 1), - [self.atom_list[index] for index in index_list], - ) - clusters.append(temp) - - self._chemical_entities = [] - - self._number_of_atoms = 0 - - self._total_number_of_atoms = 0 - - configuration_before = self.configuration - atom_names_after = [atom.name for atom in self.atoms] - - for cluster in clusters[::-1]: - self.add_chemical_entity(cluster) - - if atom_names_before == atom_names_after: - self._configuration = configuration_before - else: - LOG.error(f"Atoms before: {atom_names_before}") - LOG.error(f"Atoms after: {atom_names_after}") - raise RuntimeError( - "ChemicalSystem.rebuild() changed the order of atoms. This needs to be handled!" - ) - def unique_molecules(self) -> List[str]: """Returns the list of unique names in the chemical system""" - result = np.unique( - [ce.name for ce in self.chemical_entities if ce.number_of_atoms > 1] - ) - return list(result) + return list[self._clusters.keys()] def number_of_molecules(self, molecule_name: str) -> int: """Returns the number of molecules with the given name in the system""" - result = [1 for ce in self.chemical_entities if ce.name == molecule_name] - return len(result) - - def from_element_list(self, elements: List[str]): - for element in elements: - ce = Atom(element) - self.add_chemical_entity(ce) - - def load(self, h5_filename: Union[str, h5py.File]) -> None: - """ - Loads a ChemicalSystem from an HDF5 file. The HDF5 file must be organised in such a way that it can parsed by - MDANSE. - - :param h5_filename: The HDF5 file that contains the information about the chemical system. This is usually the - trajectory file. - :type h5_filename: str or h5py.File - - :return: None - """ - h5_classes = { - "atoms": Atom, - "atom_clusters": AtomCluster, - "molecules": Molecule, - "nucleotides": Nucleotide, - "nucleotide_chain": NucleotideChain, - "residue": Residue, - "peptide_chains": PeptideChain, - "proteins": Protein, - } - - try: - h5_file = h5py.File(h5_filename, "r", libver="latest") - close_file = True - except TypeError: - h5_file = h5_filename - close_file = False - - grp = h5_file["/chemical_system"] - self._chemical_entities = [] - - skeleton = h5_file["/chemical_system/contents"][:] - - try: - bonds = np.unique(h5_file["/chemical_system/bonds"], axis=0) - except KeyError: - bonds = [] - - self._name = grp.attrs["name"] - - h5_contents = {} - for entity_type, v in grp.items(): - if entity_type == "contents" or entity_type == "bonds": - continue - h5_contents[entity_type] = v[:] - - for i, (entity_type, entity_index) in enumerate(skeleton): - entity_index = int(entity_index) - entity_type = entity_type.decode("utf-8") - - try: - entity_class = h5_classes[entity_type] - except KeyError: - h5_file.close() - raise CorruptedFileError( - f"Could not create a chemical entity of type {entity_type}. The entity listed" - f" in the chemical system contents (located at /chemical_system/contents in " - f"the HDF5 file) at index {i} is not recognised as valid entity; {entity_type}" - f" should be one of: atoms, atom_clusters, molecules, nucleotides, nucleotide" - f"_chains, residues, residue_chains, or proteins." - ) - try: - arguments = [ - literal_eval(arg.decode("utf8")) - for arg in h5_contents[entity_type][entity_index] - ] - # except AttributeError: - # print(f"Wrong argument in entity_type: {entity_type} at index {entity_index} ") - # print(f"The entry was: {h5_contents[entity_type][entity_index]}") - except KeyError: - raise CorruptedFileError( - f"Could not find chemical entity {entity_type}, listed in chemical system " - f"contents (/chemical_system/contents) at index {i}, in the chemical system " - f"itself (/chemical_system). The chemical_system group in the HDF5 file " - f"contains only the following datasets: {h5_contents.keys()}." - ) - except IndexError: - raise CorruptedFileError( - f"The chemical entity {entity_type}, listed in chemical system contents " - f"(/chemical_system/contents) at index {i}, could not be found in the " - f"{entity_type} dataset (/chemical_system/{entity_type}) because the " - f"index registered in contents, {entity_index}, is out of range of the dataset" - f", which contains only {len(h5_contents[entity_type])} elements." - ) - except (ValueError, SyntaxError, RuntimeError) as e: - raise CorruptedFileError( - f"The data used for reconstructing the chemical system could not be parsed " - f"from the HDF5 file. The data located at /chemical_system/{entity_type}[" - f"{entity_index}] is corrupted.\nThe provided data is: " - f"{h5_contents[entity_type][entity_index]}\nThe original error is: {e}" - ) - finally: - h5_file.close() - - try: - ce = entity_class.build(h5_contents, *arguments) - except CorruptedFileError as e: - raise CorruptedFileError(str(e).replace("INDEX", str(entity_index))) - except InconsistentAtomNamesError as e: - raise CorruptedFileError( - f"Could not reconstruct {entity_class} from the HDF5 Trajectory because its " - f"constituent atoms recorded in the trajectory are different from those " - f"expected of this entity with this code ({arguments[1]}). The entity that " - f"raised this error is located in the trajectory at /chemical_system/" - f"{entity_type} at index {entity_index} while its constituent atoms are at " - f"/chemical_system/atoms at indices {arguments[0]}.\nThe full data in the " - f"trajectory of the entity that raised the error is " - f"{h5_contents[entity_type][entity_index]}\nThe original error is {e}" - ) - except IndexError as e: - raise CorruptedFileError( - f"Could not reconstruct {entity_class} from the HDF5 Trajectory because one " - f"or more of its constituent atoms are missing from the trajectory. This " - f"entity is located in the trajectory at /chemical_system/{entity_type} at " - f"index {entity_index}. Its constituent atoms are located at /chemical_system/" - f'atoms at indices {arguments[0]}, but only {len(h5_contents["atoms"])} atoms ' - f"are present in the trajectory.\nThe full data in the trajectory of the " - f"entity that raised the error is {h5_contents[entity_type][entity_index]}" - f"\nThe original error is {e}" - ) - except KeyError as e: - raise CorruptedFileError( - f"Could not reconstruct {entity_class} from the HDF5 Trajectory because one of" - f" its constituent parts could not be found in the trajectory. This entity is " - f"located in the trajectory at /chemical_system/{entity_type} at index " - f"{entity_index}.\nThe full data in the trajectory of the entity that raised " - f"the error is {h5_contents[entity_type][entity_index]}\nThe original error is" - f" {e}" - ) - except TypeError as e: - raise CorruptedFileError( - f"Could not reconstruct {entity_class} from the HDF5 Trajectory because the " - f"data associated with it does not match the expected arguments required for" - f" reconstructing this entity. This entity is located in the trajectory at " - f"/chemical_system/{entity_type} at index {entity_index} and the associated " - f"data is {arguments}.\nThe full data in the trajectory of the entity that " - f"raised the error is {h5_contents[entity_type][entity_index]}\nThe original " - f"error is {e}." - ) - except ValueError as e: - raise CorruptedFileError( - f"Could not reconstruct {entity_class} from the HDF5 Trajectory because the " - f"data associated with it is in an incorrect format. This entity is located " - f"in the trajectory at /chemical_system/{entity_type} at index {entity_index} " - f"and the associated data is {arguments}.\nThe full data in the trajectory of " - f"the entity that raised the error is {h5_contents[entity_type][entity_index]}" - f"\nThe original error is {e}." - ) - - self.add_chemical_entity(ce) - - self._bonds = list(bonds) - - if close_file: - h5_file.close() - - self._h5_file = None + return len(self._clusters[molecule_name]) @property def number_of_atoms(self) -> int: """The number of non-ghost atoms in the ChemicalSystem.""" - return self._number_of_atoms + return self._total_number_of_atoms @property def total_number_of_atoms(self) -> int: @@ -1168,20 +211,43 @@ def serialize(self, h5_file: h5py.File) -> None: """ string_dt = h5py.special_dtype(vlen=str) - grp = h5_file.create_group("/chemical_system") - + grp = h5_file.create_group("/composition") grp.attrs["name"] = self._name - h5_contents = {} + grp.create_dataset("atom_types", data=self._atom_types, dtype=string_dt) + grp.create_dataset("atom_indices", data=self._atom_indices) - contents = [] - for ce in self._chemical_entities: - entity_type, entity_index = ce.serialize(h5_contents) - contents.append((entity_type, str(entity_index))) + grp.create_dataset("bonds", data=np.array(self._bonds)) + + label_group = grp.create_group("labels") + for key, value in self._labels.items(): + label_group.create_dataset(key, data=value) + clusters_group = grp.create_group("clusters") + for key, value in self._clusters.items(): + clusters_group.create_dataset(key, data=value) - for k, v in h5_contents.items(): - grp.create_dataset(k, data=v, dtype=string_dt) - grp.create_dataset("contents", data=contents, dtype=string_dt) + def load(self, trajectory_instance: Trajectory): - h5_bonds = np.array(self._bonds).astype(np.int32) - grp.create_dataset("bonds", data=h5_bonds, dtype=np.int32) + source = trajectory_instance.file + self._trajectory = trajectory_instance + self.rdkit_mol = Chem.RWMol() + + grp = source["/composition"] + self._name = grp.attrs["name"] + + atom_types = [binary.decode("utf-8") for binary in grp["atom_types"][:]] + self.initialise_atoms(atom_types) + old_indices = [int(tag) for tag in grp["atom_indices"][:]] + if not np.allclose(old_indices, self._atom_indices): + LOG.error("Atoms got re-indexed on loading the trajectory") + + self.add_bonds([[int(pair[0]), int(pair[1])] for pair in grp["bonds"][:]]) + + self._labels = {} + for label in grp["labels"].keys(): + self._labels[str(label)] = [int(tag) for tag in grp[f"labels/{str(label)}"]] + + for cluster in grp["clusters"].keys(): + self._clusters[str(cluster)] = [ + [int(x) for x in line] for line in grp[f"clusters/{cluster}"] + ] From 259ddae25463d8b38bef830ca3bddf546ba6674a Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 25 Nov 2024 17:53:11 +0000 Subject: [PATCH 11/82] Remove references to other chemical entities --- MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py | 7 +- .../MDANSE/Framework/AtomSelector/selector.py | 1 - .../Configurators/FieldFileConfigurator.py | 4 - .../Configurators/XTDFileConfigurator.py | 2 +- MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 2 +- .../Src/MDANSE/Framework/Converters/CASTEP.py | 2 +- .../Src/MDANSE/Framework/Converters/CP2K.py | 2 +- .../Framework/Converters/ImprovedASE.py | 2 +- .../Src/MDANSE/Framework/Converters/LAMMPS.py | 2 +- .../MDANSE/Framework/Converters/MDAnalysis.py | 2 +- .../Src/MDANSE/Framework/Converters/VASP.py | 2 +- .../Jobs/CenterOfMassesTrajectory.py | 2 +- .../Jobs/GlobalMotionFilteredTrajectory.py | 1 - .../Framework/Jobs/RigidBodyTrajectory.py | 1 - MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 2 +- MDANSE/Src/MDANSE/IO/PDB.py | 1480 ------ MDANSE/Src/MDANSE/IO/PDBExportFilters.py | 50 - MDANSE/Src/MDANSE/IO/PDBReader.py | 664 --- MDANSE/Src/MDANSE/IO/PDBSpaceGroups.py | 4380 ----------------- .../MDANSE/MolecularDynamics/Configuration.py | 4 +- .../MolecularDynamics/MockTrajectory.py | 2 +- .../MDANSE/MolecularDynamics/Trajectory.py | 4 +- .../MolecularDynamics/TrajectoryUtils.py | 8 +- 23 files changed, 16 insertions(+), 6610 deletions(-) delete mode 100644 MDANSE/Src/MDANSE/IO/PDB.py delete mode 100644 MDANSE/Src/MDANSE/IO/PDBExportFilters.py delete mode 100644 MDANSE/Src/MDANSE/IO/PDBReader.py delete mode 100644 MDANSE/Src/MDANSE/IO/PDBSpaceGroups.py diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py index 8cbf457eca..308237f958 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py @@ -21,14 +21,11 @@ import h5py import numpy as np from rdkit import Chem -from MDANSE.Chemistry import ( - ATOMS_DATABASE, -) from MDANSE.MLogging import LOG -from MDANSE.MolecularDynamics.Trajectory import Trajectory if TYPE_CHECKING: from MDANSE.MolecularDynamics.Configuration import _Configuration + from MDANSE.MolecularDynamics.Trajectory import Trajectory class BasicCluster: @@ -226,7 +223,7 @@ def serialize(self, h5_file: h5py.File) -> None: for key, value in self._clusters.items(): clusters_group.create_dataset(key, data=value) - def load(self, trajectory_instance: Trajectory): + def load(self, trajectory_instance: "Trajectory"): source = trajectory_instance.file self._trajectory = trajectory_instance diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py index a58b9b1a27..ddfc900139 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py @@ -18,7 +18,6 @@ from typing import Union from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.MolecularDynamics.Trajectory import Trajectory -from MDANSE.MolecularDynamics.Trajectory import Trajectory from MDANSE.Framework.AtomSelector.all_selector import select_all from MDANSE.Framework.AtomSelector.atom_selectors import * from MDANSE.Framework.AtomSelector.group_selectors import * diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py index 9c44341b7e..ed64eee807 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py @@ -17,10 +17,6 @@ import numpy as np -from MDANSE.Chemistry.ChemicalEntity import ( - Atom, - AtomCluster, -) from MDANSE.Core.Error import Error from MDANSE.Framework.AtomMapping import get_element_from_mapping, AtomLabel diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index 9c714ae6be..7f90c1c794 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -18,7 +18,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalEntity import Atom, AtomCluster, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Configuration import ( PeriodicBoxConfiguration, diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index bcc73c4ed7..8d16079f85 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -23,7 +23,7 @@ import h5py from MDANSE.Framework.AtomMapping import get_element_from_mapping -from MDANSE.Chemistry.ChemicalEntity import Atom, AtomCluster, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py b/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py index d15d8f2037..d445c2b1d7 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py @@ -15,7 +15,7 @@ # import collections -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py index c3a4e3701b..b39fca129b 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py @@ -17,7 +17,7 @@ import numpy as np from MDANSE.Framework.Converters.Converter import Converter -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Configuration import PeriodicRealConfiguration diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py index 86b71212f0..57ba570587 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py @@ -19,7 +19,7 @@ from ase.io.trajectory import Trajectory as ASETrajectory import numpy as np -from MDANSE.Chemistry.ChemicalEntity import Atom, AtomCluster, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 1388f86de1..5c79a9e1ae 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -18,7 +18,7 @@ import h5py -from MDANSE.Chemistry.ChemicalEntity import Atom, AtomCluster, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py index f3296981b5..5b2b3b76ee 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py @@ -20,7 +20,7 @@ from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter from MDANSE.Framework.Converters.Converter import Converter -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem, Atom +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Framework.AtomMapping import get_element_from_mapping from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py index 579705ba78..8cab7a5609 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py @@ -16,7 +16,7 @@ import collections from MDANSE.Core.Error import Error -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Configuration import PeriodicBoxConfiguration diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index 53c79841db..047f69ef2d 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -19,7 +19,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py index b35766bdf5..279c77946f 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py @@ -21,7 +21,6 @@ import h5py -from MDANSE.Chemistry.ChemicalEntity import AtomGroup from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.MolecularDynamics.Configuration import RealConfiguration from MDANSE.MolecularDynamics.Trajectory import sorted_atoms, TrajectoryWriter diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py index 41d7ab9468..adf5138df2 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py @@ -20,7 +20,6 @@ import h5py -from MDANSE.Chemistry.ChemicalEntity import AtomCluster from MDANSE.Framework.Jobs.IJob import IJob, JobError from MDANSE.Mathematics.LinearAlgebra import Quaternion, Vector from MDANSE.Mathematics.Transformation import Translation diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index 9391573a1e..aec6f83d9b 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -22,7 +22,7 @@ from MDANSE.MLogging import LOG from MDANSE.Framework.Units import measure from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem, Atom +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.MolecularDynamics.Configuration import ( RealConfiguration, PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/IO/PDB.py b/MDANSE/Src/MDANSE/IO/PDB.py deleted file mode 100644 index 5d1280c489..0000000000 --- a/MDANSE/Src/MDANSE/IO/PDB.py +++ /dev/null @@ -1,1480 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -""" -Parsing and writing of Protein Data Bank (PDB) files - -This module provides classes that represent PDB (Protein Data Bank) -files and configurations contained in PDB files. It provides access to -PDB files on two levels: low-level (line by line) and high-level -(chains, residues, and atoms). - -Caution: The PDB file format has been heavily abused, and it is -probably impossible to write code that can deal with all variants -correctly. This modules tries to read the widest possible range of PDB -files, but gives priority to a correct interpretation of the PDB -format as defined by the Brookhaven National Laboratory. - -A special problem are atom names. The PDB file format specifies that -the first two letters contain the right-justified chemical element -name. A later modification allowed the initial space in hydrogen names -to be replaced by a digit. Many programs ignore all this and treat the -name as an arbitrary left-justified four-character name. This makes it -difficult to extract the chemical element accurately; most programs -write the '"CA"' for C_alpha in such a way that it actually stands for -a calcium atom. For this reason a special element field has been added -later, but only few files use it. In the absence of an element field, -the code in this module attempts to guess the element using all information -available. - -The low-level routines in this module do not try to deal with the atom -name problem; they return and expect four-character atom names -including spaces in the correct positions. The high-level routines use -atom names without leading or trailing spaces, but provide and use the -element field whenever possible. For output, they use the element -field to place the atom name correctly, and for input, they construct -the element field content from the atom name if no explicit element -field is found in the file. - -Except where indicated, numerical values use the same units and -conventions as specified in the PDB format description. - -Example:: - - >>>conf = Structure('example.pdb') - >>>print conf - >>>for residue in conf.residues: - >>> for atom in residue: - >>> print atom - -@undocumented: atom_format -@undocumented: anisou_format -@undocumented: conect_format -@undocumented: ter_format -@undocumented: model_format -@undocumented: header_format -@undocumented: cryst1_format -@undocumented: scalen_format -@undocumented: mtrixn_format -@undocumented: generic_format -@undocumented: export_filters -@undocumented: DummyChain -""" -import string - -import numpy as np - -from MDANSE.Chemistry import NUCLEOTIDES_DATABASE, RESIDUES_DATABASE, RESIDUE_ALT_NAMES -from MDANSE.IO.FortranFormat import FortranFormat, FortranLine -from MDANSE.IO.PDBExportFilters import export_filters -from MDANSE.IO.TextFile import TextFile -from MDANSE.Mathematics.LinearAlgebra import Vector, Tensor - - -def cmp(a, b): - return (a > b) - (a < b) - - -# -# Fortran formats for PDB entries -# -atom_format = FortranFormat("A6,I5,1X,A4,A1,A4,A1,I4,A1,3X,3F8.3,2F6.2,6X,A4,2A2") -anisou_format = FortranFormat("A6,I5,1X,A4,A1,A4,A1,I4,A1,1X,6I7,2X,A4,2A2") -conect_format = FortranFormat("A6,11I5") -ter_format = FortranFormat("A6,I5,6X,A4,A1,I4,A1") -model_format = FortranFormat("A6,4X,I4") -header_format = FortranFormat("A6,4X,A40,A9,3X,A4") -cryst1_format = FortranFormat("A6,3F9.3,3F7.2,1X,A11,I4") -scalen_format = FortranFormat("A6,4X,3F10.6,5X,F10.5") -mtrixn_format = FortranFormat("A6,1X,I3,3F10.6,5X,F10.5,4X,I1") -generic_format = FortranFormat("A6,A74") - - -# -# Low-level file object. It represents line contents as Python dictionaries. -# For output, there are additional methods that generate sequence numbers -# for everything. -# -class PDBFile: - """ - X{PDB} file with access at the record level - - The low-level file access is handled by the module - L{Scientific.IO.TextFile}, therefore compressed files and URLs - (for reading) can be used as well. - """ - - def __init__(self, file_or_filename, mode="r", subformat=None): - """ - @param file_or_filename: the name of the PDB file, or a file object - @type file_or_filename: C{str} or C{file} - @param mode: the file access mode, 'r' (read) or 'w' (write) - @type mode: C{str} - @param subformat: indicates a specific dialect of the PDB format. - Subformats are defined in - L{Scientific.IO.PDBExportFilters}; they are used - only when writing. - @type subformat: C{str} or C{NoneType} - """ - - if isinstance(file_or_filename, str): - self.file = TextFile(file_or_filename, mode) - else: - self.file = file_or_filename - self.output = mode[0].lower() == "w" - self.export_filter = None - if subformat is not None: - export = export_filters.get(subformat, None) - if export is not None: - self.export_filter = export() - self.open = 1 - if self.output: - self.data = { - "serial_number": 0, - "residue_number": 0, - "chain_id": "", - "segment_id": "", - } - self.het_flag = 0 - self.chain_number = -1 - - def readLine(self): - """ - Return the contents of the next non-blank line (= record) The - return value is a tuple whose first element (a string) - contains the record type. For supported record types (HEADER, - CRYST1, SCALEn, MTRIXn, ATOM, HETATM, ANISOU, TERM, MODEL, - CONECT), the items from the remaining fields are put into a - dictionary which is returned as the second tuple element. Most - dictionary elements are strings or numbers; atom positions are - returned as a vector, and anisotropic temperature factors are - returned as a rank-2 tensor, already multiplied by 1.e-4. - White space is stripped from all strings except for atom - names, whose correct interpretation can depend on an initial - space. For unsupported record types, the second tuple element - is a string containing the remaining part of the record. - - @returns: the contents of one PDB record - @rtype: C{tuple} - """ - while 1: - line = self.file.readline() - if not line: - return ("END", "") - if line[-1] == "\n": - line = line[:-1] - line = line.strip() - if line: - break - line = line.ljust(80) - type = line[:6].strip() - if type == "ATOM" or type == "HETATM": - line = FortranLine(line, atom_format) - data = { - "serial_number": line[1], - "name": line[2], - "alternate": line[3].strip(), - "residue_name": line[4].strip(), - "chain_id": line[5].strip(), - "residue_number": line[6], - "insertion_code": line[7].strip(), - "position": Vector(line[8:11]), - "occupancy": line[11], - "temperature_factor": line[12], - "segment_id": line[13].strip(), - "element": line[14].strip(), - "charge": line[15].strip(), - } - return type, data - elif type == "ANISOU": - line = FortranLine(line, anisou_format) - data = { - "serial_number": line[1], - "name": line[2], - "alternate": line[3].strip(), - "residue_name": line[4].strip(), - "chain_id": line[5].strip(), - "residue_number": line[6], - "insertion_code": line[7].strip(), - "u": 1.0e-4 - * Tensor( - [ - [line[8], line[11], line[12]], - [line[11], line[9], line[13]], - [line[12], line[13], line[10]], - ] - ), - "segment_id": line[14].strip(), - "element": line[15].strip(), - "charge": line[16].strip(), - } - return type, data - elif type == "TER": - line = FortranLine(line, ter_format) - data = { - "serial_number": line[1], - "residue_name": line[2].strip(), - "chain_id": line[3].strip(), - "residue_number": line[4], - "insertion_code": line[5].strip(), - } - return type, data - elif type == "CONECT": - line = FortranLine(line, conect_format) - data = { - "serial_number": line[1], - "bonded": [i for i in line[2:6] if i > 0], - "hydrogen_bonded": [i for i in line[6:10] if i > 0], - "salt_bridged": [i for i in line[10:12] if i > 0], - } - return type, data - elif type == "MODEL": - line = FortranLine(line, model_format) - data = {"serial_number": line[1]} - return type, data - elif type == "HEADER": - line = FortranLine(line, header_format) - data = {"compound": line[1], "date": line[2], "pdb_code": line[3]} - return type, data - elif type == "CRYST1": - line = FortranLine(line, cryst1_format) - data = { - "a": line[1], - "b": line[2], - "c": line[3], - "alpha": line[4], - "beta": line[5], - "gamma": line[6], - "space_group": line[7], - "z": line[8], - } - return type, data - elif type[:-1] == "SCALE": - line = FortranLine(line, scalen_format) - data = {"s1": line[1], "s2": line[2], "s3": line[3], "u": line[4]} - return type, data - elif type[:-1] == "MTRIX": - line = FortranLine(line, mtrixn_format) - data = { - "serial": line[1], - "m1": line[2], - "m2": line[3], - "m3": line[4], - "v": line[5], - "given": line[6] == 1, - } - return type, data - else: - return type, line[6:] - - def writeLine(self, type, data): - """ - Write a line using record type and data dictionary in the - same format as returned by readLine(). Default values are - provided for non-essential information, so the data dictionary - need not contain all entries. - - @param type: PDB record type - @type type: C{str} - @param data: PDB record data - @type data: C{tuple} - """ - if self.export_filter is not None: - type, data = self.export_filter.processLine(type, data) - if type is None: - return - line = [type] - if type == "ATOM" or type == "HETATM": - format = atom_format - position = data["position"] - line = line + [ - data.get("serial_number", 1), - data.get("name"), - data.get("alternate", ""), - data.get("residue_name", "").rjust(3), - data.get("chain_id", ""), - data.get("residue_number", 1), - data.get("insertion_code", ""), - position[0], - position[1], - position[2], - data.get("occupancy", 0.0), - data.get("temperature_factor", 0.0), - data.get("segment_id", ""), - data.get("element", "").rjust(2), - data.get("charge", ""), - ] - elif type == "ANISOU": - format = anisou_format - u = 1.0e4 * data["u"] - u = [ - int(u[0, 0]), - int(u[1, 1]), - int(u[2, 2]), - int(u[0, 1]), - int(u[0, 2]), - int(u[1, 2]), - ] - line = ( - line - + [ - data.get("serial_number", 1), - data.get("name"), - data.get("alternate", ""), - data.get("residue_name").rjust(3), - data.get("chain_id", ""), - data.get("residue_number", 1), - data.get("insertion_code", ""), - ] - + u - + [ - data.get("segment_id", ""), - data.get("element", "").rjust(2), - data.get("charge", ""), - ] - ) - elif type == "TER": - format = ter_format - line = line + [ - data.get("serial_number", 1), - data.get("residue_name").rjust(3), - data.get("chain_id", ""), - data.get("residue_number", 1), - data.get("insertion_code", ""), - ] - elif type == "CONECT": - format = conect_format - line = line + [data.get("serial_number")] - line = line + (data.get("bonded", []) + 4 * [None])[:4] - line = line + (data.get("hydrogen_bonded", []) + 4 * [None])[:4] - line = line + (data.get("salt_bridged", []) + 2 * [None])[:2] - elif type == "MODEL": - format = model_format - line = line + [data.get("serial_number")] - elif type == "CRYST1": - format = cryst1_format - line = line + [ - data.get("a"), - data.get("b"), - data.get("c"), - data.get("alpha"), - data.get("beta"), - data.get("gamma"), - data.get("space_group"), - data.get("z"), - ] - elif type[:-1] == "SCALE": - format = scalen_format - line = line + [ - data.get("s1"), - data.get("s2"), - data.get("s3"), - data.get("u"), - ] - elif type[:-1] == "MTRIX": - format = scalen_format - line = line + [ - data.get("serial"), - data.get("m1"), - data.get("m2"), - data.get("m3"), - data.get("v"), - int(data.get("given")), - ] - elif type == "HEADER": - format = header_format - line = line + [ - data.get("compound", ""), - data.get("date", ""), - data.get("pdb_code"), - ] - else: - format = generic_format - line = line + [data] - self.file.write(str(FortranLine(line, format)) + "\n") - - def writeComment(self, text): - """ - Write text into one or several comment lines. - Each line of the text is prefixed with 'REMARK' and written - to the file. - - @param text: the comment contents - @type text: C{str} - """ - while text: - eol = text.find("\n") - if eol == -1: - eol = len(text) - self.file.write("REMARK %s \n" % text[:eol]) - text = text[eol + 1 :] - - def writeAtom( - self, - name, - position, - occupancy=0.0, - temperature_factor=0.0, - element="", - alternate="", - ): - """ - Write an ATOM or HETATM record using the information supplied. - The residue and chain information is taken from the last calls to - the methods L{nextResidue} and L{nextChain}. - - @param name: the atom name - @type name: C{str} - @param position: the atom position - @type position: L{Scientific.Geometry.Vector} - @param occupancy: the occupancy - @type occupancy: C{float} - @param temperature_factor: the temperature factor (B-factor) - @type temperature_factor: C{float} - @param element: the chemical element - @type element: C{str} - @param alternate: the alternate location character - @type element: C{str} - """ - if self.het_flag: - type = "HETATM" - else: - type = "ATOM" - name = name.upper() - if ( - element != "" - and len(element) == 1 - and name - and name[0] == element - and len(name) < 4 - ): - name = " " + name - self.data["name"] = name - self.data["position"] = position - self.data["serial_number"] = (self.data["serial_number"] + 1) % 100000 - self.data["alternate"] = alternate - self.data["occupancy"] = occupancy - self.data["temperature_factor"] = temperature_factor - self.data["element"] = element - self.writeLine(type, self.data) - - def nextResidue(self, name, number=None, terminus=None): - """ - Signal the beginning of a new residue, starting with the - next call to L{writeAtom}. - - @param name: the residue name - @type name: C{str} - @param number: the residue number. If C{None}, the residues - will be numbered sequentially, starting from 1. - @type number: C{int} or C{NoneType} - @param terminus: C{None}, "C", or "N". This information - is passed to export filters that can use this - information in order to use different atom or - residue names in terminal residues. - """ - name = name.upper() - if self.export_filter is not None: - name, number = self.export_filter.processResidue(name, number, terminus) - self.het_flag = not ( - name in RESIDUES_DATABASE - or name in RESIDUE_ALT_NAMES - or name in NUCLEOTIDES_DATABASE - ) - self.data["residue_name"] = name - self.data["residue_number"] = (self.data["residue_number"] + 1) % 10000 - self.data["insertion_code"] = "" - if number is not None: - if isinstance(number, int): - if number >= 0: - self.data["residue_number"] = number % 10000 - else: - self.data["residue_number"] = -((-number) % 1000) - else: - self.data["residue_number"] = number.number % 10000 - self.data["insertion_code"] = number.insertion_code - - def nextChain(self, chain_id=None, segment_id=""): - """ - Signal the beginning of a new chain. - - @param chain_id: a chain identifier. If C{None}, consecutive letters - from the alphabet are used. - @type chain_id: C{str} or C{NoneType} - @param segment_id: a chain identifier - @type segment_id: C{str} - """ - if chain_id is None: - self.chain_number = (self.chain_number + 1) % len(self._chain_ids) - chain_id = self._chain_ids[self.chain_number] - if self.export_filter is not None: - chain_id, segment_id = self.export_filter.processChain(chain_id, segment_id) - self.data["chain_id"] = (chain_id + " ")[:1] - self.data["segment_id"] = (segment_id + " ")[:4] - self.data["residue_number"] = 0 - - _chain_ids = "ABCDEFGHIJKLMNOPQRSTUVWXYZ" - - def terminateChain(self): - """ - Signal the end of a chain. - """ - if self.export_filter is not None: - self.export_filter.terminateChain() - self.data["serial_number"] = (self.data["serial_number"] + 1) % 100000 - self.writeLine("TER", self.data) - self.data["chain_id"] = "" - self.data["segment_id"] = "" - - def close(self): - """ - Close the file. This method B{must} be called for write mode - because otherwise the file will be incomplete. - """ - if getattr(self, "open", False): - if self.output: - self.file.write("END\n") - self.file.close() - self.open = 0 - - def __del__(self): - self.close() - - -# -# High-level object representation of PDB file contents. -# - - -# -# Representation of objects. -# -class PDBAtom: - """ - Atom in a PDB structure - """ - - def __init__(self, name, position, **properties): - """ - @param name: the atom name - @type name: C{str} - @param position: the atom position - @type position: L{Scientific.Geometry.Vector} - @param properties: any other atom properties as keyword parameters. - These properties are stored in the atom object - and can be accessed by indexing, as for - dictionaries. - """ - self.position = position - self.properties = properties - if self.properties.get("element", "") == "": - if name[0] == " " or name[0] in string.digits: - self.properties["element"] = name[1] - elif name[1] in string.digits: - self.properties["element"] = name[0] - else: - self.properties["element"] = name[0:2] - self.name = name.strip() - self.parent = None - - def __getitem__(self, item): - """ - @param item: the name of a property, including "name" or "position" - @type item: C{str} - @returns: the property value - """ - try: - return self.properties[item] - except KeyError: - if item == "name": - return self.name - elif item == "position": - return self.position - else: - raise KeyError("Undefined atom property: " + repr(item)) - - def __setitem__(self, item, value): - """ - @param item: the name of an existing or to be defined property - @type item: C{str} - @param value: the new value for the property - """ - self.properties[item] = value - - def __str__(self): - return self.__class__.__name__ + " " + self.name + " at " + str(self.position) - - __repr__ = __str__ - - def type(self): - """ - @returns: the six-letter record type, ATOM or HETATM - @rtype: C{str} - """ - return "ATOM " - - def writeToFile(self, file): - """ - Write an atom record to a file - - @param file: a PDB file object or a filename - @type file: L{PDBFile} or C{str} - """ - close = 0 - if type(file) == type(""): - file = PDBFile(file, "w") - close = 1 - file.writeAtom( - self.name, - self.position, - self.properties.get("occupancy", 0.0), - self.properties.get("temperature_factor", 0.0), - self.properties.get("element", ""), - ) - if close: - file.close() - - -class PDBHetAtom(PDBAtom): - """ - HetAtom in a PDB structure - - A subclass of Atom, which differs only in the return value - of the method type(). - """ - - def type(self): - return "HETATM" - - -class PDBGroup: - """ - Atom group (residue or molecule) in a PDB file - - This is an abstract base class. Instances can be created using - one of the subclasses (L{Molecule}, L{AminoAcidResidue}, - L{NucleotideResidue}). - - Group objects permit iteration over atoms with for-loops, - as well as extraction of atoms by indexing with the - atom name. - """ - - def __init__(self, name, atoms=None, number=None): - """ - @param name: the name of the group - @type name: C{str} - @param atoms: a list of atoms (or C{None} for no atoms) - @type atoms: C{list} or C{NoneType} - @param number: the PDB residue number (or C{None}) - @type number: C{int} or C{NoneType} - """ - self.name = name - self.number = number - self.atom_list = [] - self.atoms = {} - if atoms: - self.atom_list = atoms - for a in atoms: - self.atoms[a.name] = a - - def __len__(self): - return len(self.atom_list) - - def __getitem__(self, item): - """ - @param item: an integer index or an atom name - @type item: C{int} or C{str} - """ - if isinstance(item, int): - return self.atom_list[item] - else: - return self.atoms[item] - - def __str__(self): - s = self.__class__.__name__ + " " + self.name + ":\n" - for atom in self.atom_list: - s = s + " " + repr(atom) + "\n" - return s - - __repr__ = __str__ - - def isCompatible(self, residue_data): - return ( - residue_data["residue_name"] == self.name - and residue_data["residue_number"] == self.number - ) - - def addAtom(self, atom): - """ - Add an atom to the group - - @param atom: the atom - @type atom: L{Atom} - """ - self.atom_list.append(atom) - self.atoms[atom.name] = atom - atom.parent = self - - def deleteAtom(self, atom): - """ - Remove an atom from the group - - @param atom: the atom to be removed - @type atom: L{Atom} - @raises KeyError: if the atom is not part of the group - """ - self.atom_list.remove(atom) - del self.atoms[atom.name] - atom.parent = None - - def deleteHydrogens(self): - """ - Remove all hydrogen atoms of the group - """ - delete = [] - for a in self.atom_list: - if a.name[0] == "H" or (a.name[0] in string.digits and a.name[1] == "H"): - delete.append(a) - for a in delete: - self.deleteAtom(a) - - def changeName(self, name): - """ - Set the PDB residue name - - @param name: the new name - @type name: C{str} - """ - self.name = name - - def writeToFile(self, file): - """ - Write the group to a file - - @param file: a PDBFile object or a file name - @type file: L{PDBFile} or C{str} - """ - close = 0 - if type(file) == type(""): - file = PDBFile(file, "w") - close = 1 - file.nextResidue(self.name, self.number, None) - for a in self.atom_list: - a.writeToFile(file) - if close: - file.close() - - -class PDBMolecule(PDBGroup): - """ - Molecule in a PDB file - - B{Note:} In PDB files, non-chain molecules are treated as residues, - there is no separate molecule definition. This module defines - every residue as a molecule that is not an amino acid residue or a - nucleotide residue. - """ - - pass - - -class PDBResidue(PDBGroup): - pass - - -class PDBAminoAcidResidue(PDBResidue): - """ - Amino acid residue in a PDB file - """ - - is_amino_acid = 1 - - def isCTerminus(self): - """ - @returns: C{True} if the residue is in C-terminal configuration, - i.e. if it has a second oxygen bound to the carbon atom of - the peptide group. C{False} otherwise. - @rtype: C{bool} - """ - return self.name == "NME" or "OXT" in self.atoms or "OT2" in self.atoms - - def isNTerminus(self): - """ - @returns: C{True} if the residue is in N-terminal configuration, - i.e. if it contains more than one hydrogen bound to be - nitrogen atom of the peptide group. C{False} otherwise. - @rtype: C{bool} - """ - return ( - "1HT" in self.atoms - or "2HT" in self.atoms - or "3HT" in self.atoms - or "HT1" in self.atoms - or "HT2" in self.atoms - or "HT3" in self.atoms - or "1H" in self.atoms - or "2H" in self.atoms - or "3H" in self.atoms - or "H1" in self.atoms - or "H2" in self.atoms - or "H3" in self.atoms - ) - - def addAtom(self, atom): - PDBResidue.addAtom(self, atom) - if atom.name == "CA": # Make sure it's not a calcium - atom.properties["element"] = "C" - - def writeToFile(self, file): - close = 0 - if type(file) == type(""): - file = PDBFile(file, "w") - close = 1 - terminus = None - if self.isCTerminus(): - terminus = "C" - if self.isNTerminus(): - terminus = "N" - file.nextResidue(self.name, self.number, terminus) - for a in self.atom_list: - a.writeToFile(file) - if close: - file.close() - - -class PDBNucleotideResidue(PDBResidue): - """ - Nucleotide residue in a PDB file - """ - - is_nucleotide = 1 - - def __init__(self, name, atoms=None, number=None): - self.pdbname = name - name = name.strip() - if name[0] != "D" and name[0] != "R": - name = "D" + name - PDBResidue.__init__(self, name, atoms, number) - for a in atoms: - if a.name == "O2*" or a.name == "O2'": # Ribose - self.name = "R" + self.name[1:] - - def isCompatible(self, residue_data): - return ( - residue_data["residue_name"] == self.name - or residue_data["residue_name"] == self.pdbname - ) and residue_data["residue_number"] == self.number - - def addAtom(self, atom): - PDBResidue.addAtom(self, atom) - if atom.name == "O2*" or atom.name == "O2'": # Ribose - self.name = "R" + self.name[1:] - - def hasRibose(self): - """ - @returns: C{True} if the residue has an atom named O2* - @rtype: C{bool} - """ - return "O2*" in self.atoms or "O2'" in self.atoms - - def hasDesoxyribose(self): - """ - @returns: C{True} if the residue has no atom named O2* - @rtype: C{bool} - """ - return not self.hasRibose() - - def hasPhosphate(self): - """ - @returns: C{True} if the residue has a phosphate group - @rtype: C{bool} - """ - return "P" in self.atoms - - def hasTerminalH(self): - """ - @returns: C{True} if the residue has a 3-terminal H atom - @rtype: C{bool} - """ - return "H3T" in self.atoms - - def writeToFile(self, file): - close = 0 - if type(file) == type(""): - file = PDBFile(file, "w") - close = 1 - terminus = None - if not self.hasPhosphate(): - terminus = "5" - file.nextResidue(self.name[1:], self.number, terminus) - for a in self.atom_list: - a.writeToFile(file) - if close: - file.close() - - -class PDBChain: - """Chain of PDB residues - - This is an abstract base class. Instances can be created using - one of the subclasses (L{PeptideChain}, L{NucleotideChain}). - - Chain objects respond to len() and return their residues - by indexing with integers. - """ - - def __init__(self, residues=None, chain_id=None, segment_id=None): - """ - @param residues: a list of residue objects, or C{None} meaning - that the chain is initially empty - @type residues: C{list} or C{NoneType} - @param chain_id: a one-letter chain identifier or C{None} - @type chain_id: C{str} or C{NoneType} - @param segment_id: a multi-character segment identifier or C{None} - @type segment_id: C{str} or C{NoneType} - """ - if residues is None: - self.residues = [] - else: - self.residues = residues - self.chain_id = chain_id - self.segment_id = segment_id - - def __len__(self): - """ - @returns: the number of residues in the chain - @rtype: C{int} - """ - return len(self.residues) - - def sequence(self): - """ - @returns: the list of residue names - @rtype: C{list} of C{str} - """ - return [r.name for r in self.residues] - - def __getitem__(self, index): - """ - @param index: an index into the chain - @type index: C{int} - @returns: the residue corresponding to the index - @rtype: L{AminoAcidResidue} or L{NucleotideResidue} - @raises IndexError: if index exceeds the chain length - """ - return self.residues[index] - - def __getslice__(self, i1, i2): - """ - @param i1: in index into the chain - @type i1: C{int} - @param i2: in index into the chain - @type i12 C{int} - @returns: the subchain from i1 to i2 - @rtype: L{PeptideChain} or L{NucleotideChain} - """ - return self.__class__(self.residues[i1:i2]) - - def addResidue(self, residue): - """ - Add a residue at the end of the chain - - @param residue: the residue to be added - @type residue: L{AminoAcidResidue} or L{NucleotideResidue} - """ - self.residues.append(residue) - - def removeResidues(self, first, last): - """ - Remove residues in a given index range. - - @param first: the index of the first residue to be removed - @type first: C{int} - @param last: the index of the first residue to be kept, or C{None} - meaning remove everything to the end of the chain. - @type last: C{int} or C{NoneType} - """ - if last is None: - del self.residues[first:] - else: - del self.residues[first:last] - - def deleteHydrogens(self): - """ - Remove all hydrogen atoms in the chain - """ - for r in self.residues: - r.deleteHydrogens() - - def writeToFile(self, file): - """ - Write the chain to a file - - @param file: a PDBFile object or a file name - @type file: L{PDBFile} or C{str} - """ - close = 0 - if type(file) == type(""): - file = PDBFile(file, "w") - close = 1 - file.nextChain(self.chain_id, self.segment_id) - for r in self.residues: - r.writeToFile(file) - file.terminateChain() - if close: - file.close() - - -class PDBPeptideChain(PDBChain): - """ - Peptide chain in a PDB file - """ - - def isTerminated(self): - """ - @returns: C{True} if the last residue is in C-terminal configuration - @rtype: C{bool} - """ - return self.residues and self.residues[-1].isCTerminus() - - def isCompatible(self, chain_data, residue_data): - return ( - chain_data["chain_id"] == self.chain_id - and chain_data["segment_id"] == self.segment_id - and ( - residue_data["residue_name"] in RESIDUES_DATABASE - or residue_data["residue_name"] in RESIDUE_ALT_NAMES - ) - ) - - -class PDBNucleotideChain(PDBChain): - """ - Nucleotide chain in a PDB file - """ - - def isTerminated(self): - """ - @returns: C{True} if the last residue is in 3-terminal configuration - @rtype: C{bool} - @note: There is no way to perform this test with standard PDB files. - The algorithm used works for certain non-standard files only. - """ - return self.residues and ( - self.residues[-1].name[-1] == "3" or self.residues[-1].hasTerminalH() - ) - - def isCompatible(self, chain_data, residue_data): - return ( - chain_data["chain_id"] == self.chain_id - and chain_data["segment_id"] == self.segment_id - and residue_data["residue_name"] in NUCLEOTIDES_DATABASE - ) - - -class PDBDummyChain(PDBChain): - def __init__(self, structure, chain_id, segment_id): - self.structure = structure - self.chain_id = chain_id - self.segment_id = segment_id - - def isTerminated(self): - return 0 - - def addResidue(self, residue): - self.structure.addMolecule(residue) - - def isCompatible(self, chain_data, residue_data): - return ( - chain_data["chain_id"] == self.chain_id - and chain_data["segment_id"] == self.segment_id - and residue_data["residue_name"] not in RESIDUES_DATABASE - and residue_data["residue_name"] not in RESIDUE_ALT_NAMES - and residue_data["residue_name"] not in NUCLEOTIDES_DATABASE - ) - - -# -# Residue number class for dealing with insertion codes -# -class ResidueNumber: - """ - PDB residue number - - Most PDB residue numbers are simple integers, but when insertion - codes are used a number can consist of an integer plus a letter. - Such compound residue numbers are represented by this class. - """ - - def __init__(self, number, insertion_code): - """ - @param number: the numeric part of the residue number - @type number: C{int} - @param insertion_code: the letter part of the residue number - @type insertion_code: C{str} - """ - self.number = number - self.insertion_code = insertion_code - - def __cmp__(self, other): - if isinstance(other, int): - if self.number == other: - return 1 - else: - return cmp(self.number, other) - if self.number == other.number: - return cmp(self.insertion_code, other.insertion_code) - else: - return cmp(self.number, other.number) - - def __str__(self): - return str(self.number) + self.insertion_code - - __repr__ = __str__ - - -# -# The configuration class. -# -class Structure: - """ - A high-level representation of the contents of a PDB file - - The components of a structure can be accessed in several ways - ('s' is an instance of this class): - - - 's.residues' is a list of all PDB residues, in the order in - which they occurred in the file. - - - 's.peptide_chains' is a list of PeptideChain objects, containing - all peptide chains in the file in their original order. - - - 's.nucleotide_chains' is a list of NucleotideChain objects, containing - all nucleotide chains in the file in their original order. - - - 's.molecules' is a list of all PDB residues that are neither - amino acid residues nor nucleotide residues, in their original - order. - - - 's.objects' is a list of all high-level objects (peptide chains, - nucleotide chains, and molecules) in their original order. - - - 's.to_fractional' is the transformation from real-space coordinates - to fractional coordinates, as read from the SCALEn records. - - - 's.from_fractional' is the transformation from fractional coordinates - to real-space coordinates, the inverse of s.to_fractional. - - - 's.ncs_transformations' is a list of transformations that - describe non-crystallographic symmetries, as read from the - MTRIXn records. - - - if a CRYST1 record exists, 's.a', 's.b', 's.c', 's.alpha', - 's.beta', 's.gamma' are the parameters of the unit cell and - 's.space_group' is a string indicating the space group. - If no CRYST1 record exists, all those values are None. - Furthermore, 's.cs_transformations' is a list of transformations - that describe crystallographic symmetries. If no CRYST1 record - exists, the list is empty. - - An iteration over a Structure instance by a for-loop is equivalent - to an iteration over the residue list. - """ - - def __init__(self, file_or_filename, model=0, alternate_code="A"): - """ - @param file_or_filename: the name of the PDB file, or a file object. - Compressed files and URLs are accepted, - as for class L{PDBFile}. - @type file_or_filename: C{str} or C{file} - @param model: the number of the model to read from a multiple-model - file. Only one model can be treated at a time. - @type model: C{int} - @param alternate_code: the version of the positions to be read - from a file with alternate positions. - @type alternate_code: single-letter C{str} - """ - - if isinstance(file_or_filename, str): - self.filename = file_or_filename - else: - self.filename = "" - self.model = model - self.alternate = alternate_code - self.pdb_code = "" - self.residues = [] - self.objects = [] - self.peptide_chains = [] - self.nucleotide_chains = [] - self.molecules = {} - self.to_fractional = self.from_fractional = None - self.ncs_transformations = [] - self.cs_transformations = [] - self.a = self.b = self.c = None - self.alpha = self.beta = self.gamma = None - self.space_group = None - self.parseFile(PDBFile(file_or_filename, "rt")) - self.findSpaceGroupTransformations() - - peptide_chain_constructor = PDBPeptideChain - nucleotide_chain_constructor = PDBNucleotideChain - molecule_constructor = PDBMolecule - - def __len__(self): - return len(self.residues) - - def __getitem__(self, item): - return self.residues[item] - - def addMolecule(self, molecule): - try: - molecule_list = self.molecules[molecule.name] - except KeyError: - molecule_list = [] - self.molecules[molecule.name] = molecule_list - molecule_list.append(molecule) - self.objects.append(molecule) - - def extractData(self, data): - atom_data = {} - for name in [ - "serial_number", - "name", - "position", - "occupancy", - "temperature_factor", - ]: - atom_data[name] = data[name] - for name in ["alternate", "charge"]: - value = data[name] - if value: - atom_data[name] = value - element = data["element"] - if element != "": - try: - int(element) - except ValueError: - atom_data["element"] = element - residue_data = {"residue_name": data["residue_name"]} - number = data["residue_number"] - insertion = data["insertion_code"] - if insertion == "": - residue_data["residue_number"] = number - else: - residue_data["residue_number"] = ResidueNumber(number, insertion) - chain_data = {} - for name in ["chain_id", "segment_id"]: - chain_data[name] = data[name] - if chain_data["segment_id"] == self.pdb_code: - chain_data["segment_id"] = "" - return atom_data, residue_data, chain_data - - def newResidue(self, residue_data): - name = residue_data["residue_name"] - residue_number = residue_data["residue_number"] - if name in RESIDUES_DATABASE or name in RESIDUE_ALT_NAMES: - residue = PDBAminoAcidResidue(name, [], residue_number) - elif name in NUCLEOTIDES_DATABASE: - residue = PDBNucleotideResidue(name, [], residue_number) - else: - residue = self.molecule_constructor(name, [], residue_number) - self.residues.append(residue) - return residue - - def newChain(self, residue, chain_data): - if hasattr(residue, "is_amino_acid"): - chain = self.peptide_chain_constructor( - [], chain_data["chain_id"], chain_data["segment_id"] - ) - self.peptide_chains.append(chain) - self.objects.append(chain) - elif hasattr(residue, "is_nucleotide"): - chain = self.nucleotide_chain_constructor( - [], chain_data["chain_id"], chain_data["segment_id"] - ) - self.nucleotide_chains.append(chain) - self.objects.append(chain) - else: - chain = PDBDummyChain( - self, chain_data["chain_id"], chain_data["segment_id"] - ) - return chain - - def parseFile(self, file): - atom = None - residue = None - chain = None - read = self.model == 0 - while 1: - type, data = file.readLine() - if type == "END": - break - elif type == "HEADER": - self.pdb_code = data["pdb_code"] - elif type == "CRYST1": - for name, value in list(data.items()): - setattr(self, name, value) - self.space_group = self.space_group.strip() - elif type[:-1] == "SCALE": - if not hasattr(self, "_scale_matrix"): - self._scale_matrix = {} - self._scale_matrix[type[-1]] = data - if type[-1] == "3": # last line read - from MDANSE.Mathematics.Transformation import Shear, Translation - - l1 = self._scale_matrix["1"] - l2 = self._scale_matrix["2"] - l3 = self._scale_matrix["3"] - s = np.array( - [ - [l1["s1"], l1["s2"], l1["s3"]], - [l2["s1"], l2["s2"], l2["s3"]], - [l3["s1"], l3["s2"], l3["s3"]], - ] - ) - u = Vector(l1["u"], l2["u"], l3["u"]) - self.to_fractional = Translation(u) * Shear(s) - self.from_fractional = self.to_fractional.inverse() - del self._scale_matrix - elif type[:-1] == "MTRIX": - if not hasattr(self, "_ncs_matrix"): - self._ncs_matrix = {} - self._ncs_matrix[type[-1]] = data - if type[-1] == "3": # last line read - from MDANSE.Mathematics.Transformation import Rotation, Translation - - l1 = self._ncs_matrix["1"] - l2 = self._ncs_matrix["2"] - l3 = self._ncs_matrix["3"] - m = np.array( - [ - [l1["m1"], l1["m2"], l1["m3"]], - [l2["m1"], l2["m2"], l2["m3"]], - [l3["m1"], l3["m2"], l3["m3"]], - ] - ) - v = Vector(l1["v"], l2["v"], l3["v"]) - tr = Translation(v) * Rotation(Tensor(m)) - tr.given = data["given"] - tr.serial = data["serial"] - self.ncs_transformations.append(tr) - del self._ncs_matrix - elif type == "MODEL": - read = data["serial_number"] == self.model - if self.model == 0 and len(self.residues) == 0: - read = 1 - elif type == "ENDMDL": - read = 0 - elif read: - if type == "ATOM" or type == "HETATM": - alt = data["alternate"] - if alt == "" or alt == self.alternate: - atom_data, residue_data, chain_data = self.extractData(data) - if type == "ATOM": - atom = PDBAtom(*(), **atom_data) - else: - atom = PDBHetAtom(*(), **atom_data) - new_chain = chain is None or not chain.isCompatible( - chain_data, residue_data - ) - new_residue = ( - new_chain - or residue is None - or not residue.isCompatible(residue_data) - ) - if new_residue and chain is not None and chain.isTerminated(): - new_chain = 1 - if new_residue: - residue = self.newResidue(residue_data) - if new_chain: - chain = self.newChain(residue, chain_data) - chain.addResidue(residue) - residue.addAtom(atom) - elif type == "ANISOU": - alt = data["alternate"] - if alt == "" or alt == self.alternate: - if atom is None: - raise ValueError("ANISOU record before " + "ATOM record") - atom["u"] = data["u"] - elif type == "TERM": - if chain is None: - raise ValueError("TERM record before chain") - chain = None - - def findSpaceGroupTransformations(self): - if self.space_group is not None and self.to_fractional is not None: - from MDANSE.IO.PDBSpaceGroups import getSpaceGroupTransformations - - try: - trs = getSpaceGroupTransformations(self.space_group) - except KeyError: - return - for tr in trs: - tr = self.from_fractional * tr * self.to_fractional - self.cs_transformations.append(tr) - - def renumberAtoms(self): - """ - Renumber all atoms sequentially starting with 1 - """ - n = 0 - for residue in self.residues: - for atom in residue: - atom["serial_number"] = n - n = n + 1 - - def __repr__(self): - s = self.__class__.__name__ + "(" + repr(self.filename) - if self.model != 0: - s = s + ", model=" + repr(self.model) - if self.alternate != "A": - s = s + ", alternate_code = " + repr(self.alternate) - s = s + "):\n" - for name, list in [ - ("Peptide", self.peptide_chains), - ("Nucleotide", self.nucleotide_chains), - ]: - for c in list: - s = s + " " + name + " chain " - if c.segment_id: - s = s + c.segment_id + " " - elif c.chain_id: - s = s + c.chain_id + " " - s = s + "of length " + repr(len(c)) + "\n" - for name, list in self.molecules.items(): - s = s + " " + repr(len(list)) + " " + name + " molecule" - if len(list) == 1: - s = s + "\n" - else: - s = s + "s\n" - return s - - def writeToFile(self, file): - """ - Write everything to a file - - @param file: a PDB file object or a filename - @type file: L{PDBFile} or C{str} - """ - close = 0 - if type(file) == type(""): - file = PDBFile(file, "w") - close = 1 - for o in self.objects: - o.writeToFile(file) - if close: - file.close() diff --git a/MDANSE/Src/MDANSE/IO/PDBExportFilters.py b/MDANSE/Src/MDANSE/IO/PDBExportFilters.py deleted file mode 100644 index f014ac45f5..0000000000 --- a/MDANSE/Src/MDANSE/IO/PDBExportFilters.py +++ /dev/null @@ -1,50 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - - -class PDBExportFilter: - def processLine(self, type, data): - return type, data - - def processResidue(self, name, number, terminus): - return name, number - - def processChain(self, chain_id, segment_id): - return chain_id, segment_id - - def terminateChain(self): - pass - - -# -# XPlor export filter - -import string - - -class XPlorExportFilter(PDBExportFilter): - xplor_atom_names = {" OXT": "OT2"} - - def processLine(self, type, data): - if type == "TER": - return None, data - if type == "ATOM" or type == "HETATM" or type == "ANISOU": - name = self.xplor_atom_names.get(data["name"], data["name"]) - data["name"] = name - return type, data - - -export_filters = {"xplor": XPlorExportFilter} diff --git a/MDANSE/Src/MDANSE/IO/PDBReader.py b/MDANSE/Src/MDANSE/IO/PDBReader.py deleted file mode 100644 index 52c0b66242..0000000000 --- a/MDANSE/Src/MDANSE/IO/PDBReader.py +++ /dev/null @@ -1,664 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# -import copy -import string - -import numpy as np - -from MDANSE.Chemistry.ChemicalEntity import ( - is_molecule, - Atom, - AtomCluster, - ChemicalSystem, - Molecule, - Nucleotide, - NucleotideChain, - Residue, - PeptideChain, - Protein, -) -from MDANSE.Chemistry import ( - ATOMS_DATABASE, - MOLECULES_DATABASE, - NUCLEOTIDES_DATABASE, - RESIDUES_DATABASE, - RESIDUE_ALT_NAMES, -) -from MDANSE.IO.PDB import PDBMolecule, PDBNucleotideChain, PDBPeptideChain, Structure -from MDANSE.MolecularDynamics.Configuration import RealConfiguration - - -class PDBReaderError(Exception): - pass - - -class PDBReader: - def __init__(self, filename): - """Constructor. - - Args: - filename (str): the input PDB file - """ - - self._chemicalEntities = [] - - self._struct = Structure(filename) - - self._build_chemical_entities() - - def _build_chemical_entities(self): - """Build the chemical entities stored in the PDB file.""" - - peptide_chains = [] - for pdb_element in self._struct.objects: - if isinstance(pdb_element, PDBPeptideChain): - peptide_chains.append(self._process_peptide_chain(pdb_element)) - else: - if peptide_chains: - p = Protein() - p.set_peptide_chains(peptide_chains) - self._chemicalEntities.append(p) - peptide_chains = [] - - if isinstance(pdb_element, PDBNucleotideChain): - self._chemicalEntities.append( - self._process_nucleotide_chain(pdb_element) - ) - - elif isinstance(pdb_element, PDBMolecule): - if len(pdb_element) == 1: - self._chemicalEntities.append( - self._process_atom(pdb_element[0]) - ) - else: - if is_molecule(pdb_element.name): - self._chemicalEntities.append( - self._process_molecule(pdb_element) - ) - else: - self._chemicalEntities.append( - self._process_atom_cluster(pdb_element) - ) - - if peptide_chains: - p = Protein() - p.set_peptide_chains(peptide_chains) - self._chemicalEntities.append(p) - peptide_chains = [] - - def _guess_atom_symbol(self, atom): - """Guess the atom symbol from an atom name. - - Args: - atom (str): thhe atom name - - Returns: - str: the atom symbol - """ - - atom_without_digits = "".join([at for at in atom if at not in string.digits]) - - comp = 1 - while True: - if atom_without_digits[:comp] in ATOMS_DATABASE: - return atom_without_digits[:comp] - comp += 1 - if comp > len(atom_without_digits): - raise PDBReaderError(atom) - - def _process_atom(self, atom): - """Process a PDB atom. - - Args: - atom (MDANSE.IO.PDB.PDBAtom): the PDB entry corresponding to the atom - - Returns: - MDANSE.Chemistry.ChemicalEntity.Atom: the processed atom - """ - - atname = atom.name.capitalize() - - atom_found = None - for at, info in ATOMS_DATABASE.items(): - if at == atname: - atom_found = Atom(name=at, **info) - else: - for alt in info.get("alternatives", []): - if alt == atname: - copy_info = copy.deepcopy(info) - atom_found = Atom(name=at, **copy_info) - atom_found.position = atom.position - break - else: - continue - - if atom_found is None: - raise PDBReaderError("The atom {} is unknown".format(atname)) - - return atom_found - - def _process_atom_cluster(self, atom_cluster): - """Process a PDB atom cluster. - - Args: - atom (MDANSE.IO.PDB.PDBAtomCluster): the PDB entry corresponding to the atom cluster - - Returns: - MDANSE.Chemistry.ChemicalEntity.AtomCluster: the processed atom cluster - """ - - ac_name = atom_cluster.name - - pdb_atoms = [at.name for at in atom_cluster] - - atoms = [] - for at in pdb_atoms: - symbol = self._guess_atom_symbol(at) - atoms.append(Atom(name=at, symbol=symbol)) - - new_atom_cluster = AtomCluster(ac_name, atoms) - - return new_atom_cluster - - def _process_molecule(self, molecule): - """Process a PDB molecule. - - Args: - atom (MDANSE.IO.PDB.PDBMolecule): the PDB entry corresponding to the molecule - - Returns: - MDANSE.Chemistry.ChemicalEntity.Molecule: the processed molecule - """ - - code = molecule.name - - pdb_atoms = [at.name for at in molecule] - - atoms_found = [None] * len(pdb_atoms) - for at, info in MOLECULES_DATABASE[code]["atoms"].items(): - try: - idx = pdb_atoms.index(at) - atoms_found[idx] = at - except ValueError: - for alt in info["alternatives"]: - try: - idx = pdb_atoms.index(alt) - atoms_found[idx] = at - except ValueError: - continue - else: - break - else: - raise PDBReaderError("Unknown atom") - - molname = "{}_{}".format(code, molecule.number) - new_molecule = Molecule(code, molname) - new_molecule.reorder_atoms(atoms_found) - - return new_molecule - - def _process_nter_residue(self, residue): - """Process a N terminus residue. - - Args: - residue (MDANSE.IO.PDB.PDBResidue): the residue - - Returns: - MDANSE.Chemistry.ChemicalEntity.Residue: the processed residue - """ - - code = residue.name - - pdb_atoms = [at.name for at in residue] - - atoms_found = [None] * len(pdb_atoms) - - atoms_not_found = [] - - for comp, pdb_atom in enumerate(pdb_atoms): - # Loop over the atoms of this residue stored in the corresponding residue database entry - for at, info in RESIDUES_DATABASE[code]["atoms"].items(): - # A match was found, pass to the next PDB atom - if pdb_atom == at or pdb_atom in info["alternatives"]: - atoms_found[comp] = at - break - # No match was found, the PDB atom is marked as not found - else: - atoms_not_found.append(pdb_atom) - - # Fetch all the N ter variants from the residues database - nter_variants = [ - (name, res) - for name, res in RESIDUES_DATABASE.items() - if res["is_n_terminus"] - ] - - # The atoms that has not been found so far will be searched now in the N ter variants entries of the database - if atoms_not_found: - # Loop over the N ter variants of the residues database - for name, res in nter_variants: - # Loop over the atom of the current variant - for at, info in res["atoms"].items(): - # These are all the names the atoms can take (actual DB name + alternatives) - allNames = [at] + info["alternatives"] - for aa in allNames: - # The variant atom match one of the not found atoms, mark it as known and pass to the next variant atom - if aa in atoms_not_found: - idx = pdb_atoms.index(aa) - atoms_found[idx] = at - break - # The variant atom was not found in the not found atoms, this variant can not be the right one. Skip it. - else: - break - # All the variant atoms has been found in the not found atoms, this variant is the right one - else: - nter = name - break - else: - raise PDBReaderError("The atom {} is unknown".format(at)) - - resname = "{}{}".format(code, residue.number) - new_residue = Residue(code, resname, variant=nter) - new_residue.set_atoms(atoms_found) - - return new_residue - - def _process_5ter_residue(self, residue): - """Process a 5 ter terminus nucleotide. - - Args: - residue (MDANSE.IO.PDB.PDBNucleotide): the nucleotide - - Returns: - MDANSE.Chemistry.ChemicalEntity.Nucleotide: the processed nucleotide - """ - - resname = residue.name - - pdb_atoms = [at.name for at in residue] - - atoms_found = [None] * len(pdb_atoms) - - atoms_not_found = [] - - for comp, pdb_atom in enumerate(pdb_atoms): - for at, info in NUCLEOTIDES_DATABASE[resname]["atoms"].items(): - if pdb_atom == at or pdb_atom in info["alternatives"]: - atoms_found[comp] = at - break - else: - atoms_not_found.append(pdb_atom) - - ter5_variants = [ - (name, res) - for name, res in NUCLEOTIDES_DATABASE.items() - if res["is_5ter_terminus"] - ] - - if atoms_not_found: - for name, res in ter5_variants: - for at, info in res["atoms"].items(): - allNames = [at] + info["alternatives"] - for aa in allNames: - if aa in atoms_not_found: - idx = pdb_atoms.index(aa) - atoms_found[idx] = at - break - else: - break - else: - nter = name - break - else: - raise PDBReaderError("The atom {} is unknown".format(at)) - - new_residue = Nucleotide(resname, residue.number, variant=nter) - new_residue.set_atoms(atoms_found) - - return new_residue - - def _process_cter_residue(self, residue): - """Process the C terminal residue. - - Args: - residue: MDANSE.IO.PDB.PDBResidue - - Returns: - MDANSE.Chemistry.ChemicalEntity.Residue: the C ter residue - """ - - code = residue.name - - pdb_atoms = [at.name for at in residue] - - atoms_found = [None] * len(pdb_atoms) - - # Loop over the PDB atoms of this residue - atoms_not_found = [] - for comp, pdb_atom in enumerate(pdb_atoms): - # Loop over the atoms of this residue stored in the corresponding residue database entry - for at, info in RESIDUES_DATABASE[code]["atoms"].items(): - # A match was found, pass to the next PDB atom - if pdb_atom == at or pdb_atom in info["alternatives"]: - atoms_found[comp] = at - break - # No match was found, the PDB atom is marked as not found - else: - atoms_not_found.append(pdb_atom) - - # Fetch all the C ter variants from the residues database - cter_variants = [ - (name, res) - for name, res in RESIDUES_DATABASE.items() - if res["is_c_terminus"] - ] - - # The atoms that has not been found so far will be searched now in the C ter variants entries of the database - cter = None - if atoms_not_found: - # Loop over the C ter variants of the residues database - for name, res in cter_variants: - # Loop over the atom of the current variant - for at, info in res["atoms"].items(): - # These are all the names the atoms can take (actual DB name + alternatives) - allNames = [at] + info["alternatives"] - for aa in allNames: - # The variant atom match one of the not found atoms, mark it as known and pass to the next variant atom - if aa in atoms_not_found: - idx = pdb_atoms.index(aa) - atoms_found[idx] = at - break - # The variant atom was not found in the not found atoms, this variant can not be the right one. Skip it. - else: - break - # All the variant atoms has been found in the not found atoms, this variant is the right one - else: - cter = name - break - else: - raise PDBReaderError("The atoms {} are unknown".format(atoms_not_found)) - - if cter is None: - raise PDBReaderError( - "Could not find a suitable CTER variant for residue {}{}".format( - residue.name, residue.number - ) - ) - - resname = "{}{}".format(code, residue.number) - new_residue = Residue(code, resname, variant=cter) - new_residue.set_atoms(atoms_found) - - return new_residue - - def _process_3ter_residue(self, residue): - """Process the 3 ter terminal nucleotide. - - Args: - residue: MDANSE.IO.PDB.PDBNucleotide - - Returns: - MDANSE.Chemistry.ChemicalEntity.Nucleotide: the 3 ter nucleotide - """ - - resname = residue.name - - pdb_atoms = [at.name for at in residue] - - atoms_found = [None] * len(pdb_atoms) - - atoms_not_found = [] - - for comp, pdb_atom in enumerate(pdb_atoms): - for at, info in NUCLEOTIDES_DATABASE[resname]["atoms"].items(): - if pdb_atom == at or pdb_atom in info["alternatives"]: - atoms_found[comp] = at - break - else: - atoms_not_found.append(pdb_atom) - - ter3_variants = [ - (name, res) - for name, res in NUCLEOTIDES_DATABASE.items() - if res["is_3ter_terminus"] - ] - - if atoms_not_found: - for name, res in ter3_variants: - for at, info in res["atoms"].items(): - allNames = [at] + info["alternatives"] - for aa in allNames: - if aa in atoms_not_found: - idx = pdb_atoms.index(aa) - atoms_found[idx] = at - break - else: - break - else: - cter = name - break - else: - raise PDBReaderError("The atom {} is unknown".format(at)) - - new_residue = Nucleotide(resname, residue.number, variant=cter) - new_residue.set_atoms(atoms_found) - - return new_residue - - def _process_residue(self, residue): - """Process a residue. - - Args: - residue (MDANSE.IO.PDB.PDBResidue): the PDB residue - - Returns: - MDANSE.Chemistry.ChemicalEntity.Residue: the processed residue - """ - - code = residue.name - - pdb_atoms = [at.name for at in residue] - - if code in RESIDUE_ALT_NAMES: - # RESIDUES_DATABASE is a many-to-one map multiple codes - # can map to one residue in MDANSE. - # If the code is in RESIDUE_ALT_NAMES then it is a - # many-to-many map. In this case the code can map to many - # different residues. - for new_code in RESIDUE_ALT_NAMES[code]: - # go through each name that code could be - atoms_found = [None] * len(pdb_atoms) - for comp, pdb_atom in enumerate(pdb_atoms): - if len(atoms_found) != len( - RESIDUES_DATABASE[new_code]["atoms"].items() - ): - # different number of atoms break and try the next name - break - for at, info in RESIDUES_DATABASE[new_code]["atoms"].items(): - if pdb_atom == at or pdb_atom in info["alternatives"]: - atoms_found[comp] = at - break - else: - # unable to match the atom in the RESIDUES_DATABASE - # try the next residue name - break - if None not in atoms_found: - # matched all atoms found the residue so break - break - else: - # went through all alternative names looks like we were - # unable to match the code to the MDANSE residues - raise PDBReaderError( - "Unable to find residue for {}{}".format(code, residue.number) - ) - # found the match from the alternate name to the name in - # mdanse lets rename the code - code = new_code - residue.name = code - - else: - atoms_found = [None] * len(pdb_atoms) - for comp, pdb_atom in enumerate(pdb_atoms): - for at, info in RESIDUES_DATABASE[code]["atoms"].items(): - if pdb_atom == at or pdb_atom in info["alternatives"]: - atoms_found[comp] = at - break - else: - raise PDBReaderError( - "The atom {}{}:{} is unknown".format( - code, residue.number, pdb_atom - ) - ) - - resname = "{}{}".format(code, residue.number) - new_residue = Residue(code, resname, variant=None) - new_residue.set_atoms(atoms_found) - - return new_residue - - def _process_nucleotide(self, residue): - """Process a nucleotide. - - Args: - residue (MDANSE.IO.PDB.PDBNucleotide): the PDB nucleotide - - Returns: - MDANSE.Chemistry.ChemicalEntity.Nucleotide: the processed nucleotide - """ - - resname = residue.name - - pdb_atoms = [at.name for at in residue] - - atoms_found = [None] * len(pdb_atoms) - - atoms_not_found = [] - - for comp, pdb_atom in enumerate(pdb_atoms): - for at, info in NUCLEOTIDES_DATABASE[resname]["atoms"].items(): - if pdb_atom == at or pdb_atom in info["alternatives"]: - atoms_found[comp] = at - break - else: - atoms_not_found.append(pdb_atom) - - if atoms_not_found: - raise PDBReaderError("The atoms {} are unknown".format(atoms_not_found)) - - new_residue = Nucleotide(resname, residue.number, variant=None) - new_residue.set_atoms(atoms_found) - - return new_residue - - def _process_nucleotide_chain(self, pdb_element): - """Process a PDB nucleotide chain. - - Args: - pdb_element (MDANSE.IO.PDB.PDBNucleotideChain): the PDB nucleotide chain to process - - Returns: - MDANSE.Chemistry.ChemicalEntity.NucleotideChain: the process nucleotide chain - """ - - nucleotide_chain = NucleotideChain(pdb_element.chain_id) - residues = [] - # Loop over the residues of the nucleotide chain - for comp, residue in enumerate(pdb_element.residues): - # Case the 5 ter residue - if comp == 0: - res = self._process_5ter_residue(residue) - # Case the 3 ter residue - elif comp == len(pdb_element.residues) - 1: - res = self._process_3ter_residue(residue) - # Normal residue - else: - res = self._process_nucleotide(residue) - residues.append(res) - nucleotide_chain.set_nucleotides(residues) - - return nucleotide_chain - - def _process_peptide_chain(self, pdb_element): - """Process a PDB peptide chain. - - Args: - pdb_element (MDANSE.IO.PDB.PeptideChain): the PDB peptide chain to process - - Returns: - MDANSE.Chemistry.ChemicalEntity.PeptideChain: the process peptide chain - """ - - peptide_chain = PeptideChain(pdb_element.chain_id) - residues = [] - for comp, residue in enumerate(pdb_element.residues): - if comp == 0: - res = self._process_nter_residue(residue) - elif comp == len(pdb_element.residues) - 1: - res = self._process_cter_residue(residue) - else: - res = self._process_residue(residue) - residues.append(res) - peptide_chain.set_residues(residues) - - return peptide_chain - - def build_chemical_system(self): - """Build the chemical system. - - Returns: - MDANSE.Chemistry.ChemicalEntity.ChemicalSystem: the chemical system - """ - - chemical_system = ChemicalSystem() - - for ce in self._chemicalEntities: - chemical_system.add_chemical_entity(ce) - - coordinates = [] - for obj in self._struct: - for atom in obj.atom_list: - coordinates.append(atom.position) - coordinates = np.array(coordinates) - coordinates *= 0.1 - - chemical_system.configuration = RealConfiguration(chemical_system, coordinates) - - return chemical_system - - -if __name__ == "__main__": - print("Reading") - pdb_reader = PDBReader("/home/pellegrini/apoferritin.pdb") - print("Building chemical system") - cs = pdb_reader.build_chemical_system() - - conf = RealConfiguration( - cs, - np.empty((cs.number_of_atoms(), 3), dtype=np.float64), - np.empty((3, 3), dtype=np.float64), - **{"velocities": np.empty((cs.number_of_atoms(), 3), dtype=np.float64)}, - ) - cs.configuration = conf - - cs1 = cs.copy() - - print(cs1.configuration["velocities"]) - - # print('Serializing') - # cs.serialize('test.h5') - # print('Loading') - # cs.load('test.h5') - # print(cs.chemical_entities) diff --git a/MDANSE/Src/MDANSE/IO/PDBSpaceGroups.py b/MDANSE/Src/MDANSE/IO/PDBSpaceGroups.py deleted file mode 100644 index cb88673056..0000000000 --- a/MDANSE/Src/MDANSE/IO/PDBSpaceGroups.py +++ /dev/null @@ -1,4380 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import numpy as np - -from MDANSE.Mathematics.LinearAlgebra import Vector, Tensor -from MDANSE.Mathematics.Transformation import Rotation, Translation - - -class SpaceGroup(object): - def __init__(self, number, labels, transformations): - self.number = number - self.labels = labels - self.transformations = [] - for rot, trans in transformations: - self.transformations.append(Translation(trans) * Rotation(Tensor(rot))) - - -_space_group_table = {} - - -def getSpaceGroupTransformations(space_group_label_or_number): - try: - return _space_group_table[space_group_label_or_number].transformations - except KeyError: - pass - space_group_label = "".join(space_group_label_or_number.split()) - return _space_group_table[space_group_label].transformations - - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(1, ["C1^1", "1", "P 1", "P1"], transformations) -_space_group_table[1] = sg -_space_group_table["C1^1"] = sg -_space_group_table["1"] = sg -_space_group_table["P 1"] = sg -_space_group_table["P1"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 3, - [ - "C2^1", - "P 2y", - "P121", - "P2:b", - "3:b", - "C2^1", - "P 2", - "P112", - "P2:c", - "3:c", - "C2^1", - "P 2x", - "P211", - "P2:a", - "3:a", - ], - transformations, -) -_space_group_table[3] = sg -_space_group_table["C2^1"] = sg -_space_group_table["P 2y"] = sg -_space_group_table["P121"] = sg -_space_group_table["P2:b"] = sg -_space_group_table["3:b"] = sg -_space_group_table["C2^1"] = sg -_space_group_table["P 2"] = sg -_space_group_table["P112"] = sg -_space_group_table["P2:c"] = sg -_space_group_table["3:c"] = sg -_space_group_table["C2^1"] = sg -_space_group_table["P 2x"] = sg -_space_group_table["P211"] = sg -_space_group_table["P2:a"] = sg -_space_group_table["3:a"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 4, - [ - "C2^2", - "P 2yb", - "P1211", - "P21:b", - "4:b", - "C2^2", - "P 2c", - "P1121", - "P21:c", - "4:c", - "C2^2", - "P 2xa", - "P2111", - "P21:a", - "4:a", - ], - transformations, -) -_space_group_table[4] = sg -_space_group_table["C2^2"] = sg -_space_group_table["P 2yb"] = sg -_space_group_table["P1211"] = sg -_space_group_table["P21:b"] = sg -_space_group_table["4:b"] = sg -_space_group_table["C2^2"] = sg -_space_group_table["P 2c"] = sg -_space_group_table["P1121"] = sg -_space_group_table["P21:c"] = sg -_space_group_table["4:c"] = sg -_space_group_table["C2^2"] = sg -_space_group_table["P 2xa"] = sg -_space_group_table["P2111"] = sg -_space_group_table["P21:a"] = sg -_space_group_table["4:a"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 5, - [ - "C2^3", - "C 2y", - "C121", - "C2:b1", - "5:b1", - "C2^3", - "A 2y", - "A121", - "C2:b2", - "5:b2", - "C2^3", - "I 2y", - "I121", - "C2:b3", - "5:b3", - "C2^3", - "A 2", - "A112", - "C2:c1", - "5:c1", - "C2^3", - "B 2", - "B2", - "B112", - "C2:c2", - "5:c2", - "C2^3", - "I 2", - "I112", - "C2:c3", - "5:c3", - "C2^3", - "B 2x", - "B211", - "C2:a1", - "5:a1", - "C2^3", - "C 2x", - "C211", - "C2:a2", - "5:a2", - "C2^3", - "I 2x", - "I211", - "C2:a3", - "5:a3", - ], - transformations, -) -_space_group_table[5] = sg -_space_group_table["C2^3"] = sg -_space_group_table["C 2y"] = sg -_space_group_table["C121"] = sg -_space_group_table["C2:b1"] = sg -_space_group_table["5:b1"] = sg -_space_group_table["C2^3"] = sg -_space_group_table["A 2y"] = sg -_space_group_table["A121"] = sg -_space_group_table["C2:b2"] = sg -_space_group_table["5:b2"] = sg -_space_group_table["C2^3"] = sg -_space_group_table["I 2y"] = sg -_space_group_table["I121"] = sg -_space_group_table["C2:b3"] = sg -_space_group_table["5:b3"] = sg -_space_group_table["C2^3"] = sg -_space_group_table["A 2"] = sg -_space_group_table["A112"] = sg -_space_group_table["C2:c1"] = sg -_space_group_table["5:c1"] = sg -_space_group_table["C2^3"] = sg -_space_group_table["B 2"] = sg -_space_group_table["B2"] = sg -_space_group_table["B112"] = sg -_space_group_table["C2:c2"] = sg -_space_group_table["5:c2"] = sg -_space_group_table["C2^3"] = sg -_space_group_table["I 2"] = sg -_space_group_table["I112"] = sg -_space_group_table["C2:c3"] = sg -_space_group_table["5:c3"] = sg -_space_group_table["C2^3"] = sg -_space_group_table["B 2x"] = sg -_space_group_table["B211"] = sg -_space_group_table["C2:a1"] = sg -_space_group_table["5:a1"] = sg -_space_group_table["C2^3"] = sg -_space_group_table["C 2x"] = sg -_space_group_table["C211"] = sg -_space_group_table["C2:a2"] = sg -_space_group_table["5:a2"] = sg -_space_group_table["C2^3"] = sg -_space_group_table["I 2x"] = sg -_space_group_table["I211"] = sg -_space_group_table["C2:a3"] = sg -_space_group_table["5:a3"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(16, ["D2^1", "16", "P 2 2", "P222"], transformations) -_space_group_table[16] = sg -_space_group_table["D2^1"] = sg -_space_group_table["16"] = sg -_space_group_table["P 2 2"] = sg -_space_group_table["P222"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 17, - [ - "D2^2", - "17", - "P 2c 2", - "P2221", - "D2^2", - "P 2a 2a", - "P2122", - "17:cab", - "D2^2", - "P 2 2b", - "P2212", - "17:bca", - ], - transformations, -) -_space_group_table[17] = sg -_space_group_table["D2^2"] = sg -_space_group_table["17"] = sg -_space_group_table["P 2c 2"] = sg -_space_group_table["P2221"] = sg -_space_group_table["D2^2"] = sg -_space_group_table["P 2a 2a"] = sg -_space_group_table["P2122"] = sg -_space_group_table["17:cab"] = sg -_space_group_table["D2^2"] = sg -_space_group_table["P 2 2b"] = sg -_space_group_table["P2212"] = sg -_space_group_table["17:bca"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 18, - [ - "D2^3", - "18", - "P 2 2ab", - "P21212", - "D2^3", - "P 2bc 2", - "P22121", - "18:cab", - "D2^3", - "P 2ac 2ac", - "P21221", - "18:bca", - ], - transformations, -) -_space_group_table[18] = sg -_space_group_table["D2^3"] = sg -_space_group_table["18"] = sg -_space_group_table["P 2 2ab"] = sg -_space_group_table["P21212"] = sg -_space_group_table["D2^3"] = sg -_space_group_table["P 2bc 2"] = sg -_space_group_table["P22121"] = sg -_space_group_table["18:cab"] = sg -_space_group_table["D2^3"] = sg -_space_group_table["P 2ac 2ac"] = sg -_space_group_table["P21221"] = sg -_space_group_table["18:bca"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(19, ["D2^4", "19", "P 2ac 2ab", "P212121"], transformations) -_space_group_table[19] = sg -_space_group_table["D2^4"] = sg -_space_group_table["19"] = sg -_space_group_table["P 2ac 2ab"] = sg -_space_group_table["P212121"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 20, - [ - "D2^5", - "20", - "C 2c 2", - "C2221", - "D2^5", - "A 2a 2a", - "A2122", - "20:cab", - "D2^5", - "B 2 2b", - "B2212", - "20:bca", - ], - transformations, -) -_space_group_table[20] = sg -_space_group_table["D2^5"] = sg -_space_group_table["20"] = sg -_space_group_table["C 2c 2"] = sg -_space_group_table["C2221"] = sg -_space_group_table["D2^5"] = sg -_space_group_table["A 2a 2a"] = sg -_space_group_table["A2122"] = sg -_space_group_table["20:cab"] = sg -_space_group_table["D2^5"] = sg -_space_group_table["B 2 2b"] = sg -_space_group_table["B2212"] = sg -_space_group_table["20:bca"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 21, - [ - "D2^6", - "21", - "C 2 2", - "C222", - "D2^6", - "A 2 2", - "A222", - "21:cab", - "D2^6", - "B 2 2", - "B222", - "21:bca", - ], - transformations, -) -_space_group_table[21] = sg -_space_group_table["D2^6"] = sg -_space_group_table["21"] = sg -_space_group_table["C 2 2"] = sg -_space_group_table["C222"] = sg -_space_group_table["D2^6"] = sg -_space_group_table["A 2 2"] = sg -_space_group_table["A222"] = sg -_space_group_table["21:cab"] = sg -_space_group_table["D2^6"] = sg -_space_group_table["B 2 2"] = sg -_space_group_table["B222"] = sg -_space_group_table["21:bca"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(22, ["D2^7", "22", "F 2 2", "F222"], transformations) -_space_group_table[22] = sg -_space_group_table["D2^7"] = sg -_space_group_table["22"] = sg -_space_group_table["F 2 2"] = sg -_space_group_table["F222"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(23, ["D2^8", "23", "I 2 2", "I222"], transformations) -_space_group_table[23] = sg -_space_group_table["D2^8"] = sg -_space_group_table["23"] = sg -_space_group_table["I 2 2"] = sg -_space_group_table["I222"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(24, ["D2^9", "24", "I 2b 2c", "I212121"], transformations) -_space_group_table[24] = sg -_space_group_table["D2^9"] = sg -_space_group_table["24"] = sg -_space_group_table["I 2b 2c"] = sg -_space_group_table["I212121"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(75, ["C4^1", "75", "P 4", "P4"], transformations) -_space_group_table[75] = sg -_space_group_table["C4^1"] = sg -_space_group_table["75"] = sg -_space_group_table["P 4"] = sg -_space_group_table["P4"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(76, ["C4^2", "76", "P 4w", "P41"], transformations) -_space_group_table[76] = sg -_space_group_table["C4^2"] = sg -_space_group_table["76"] = sg -_space_group_table["P 4w"] = sg -_space_group_table["P41"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(77, ["C4^3", "77", "P 4c", "P42"], transformations) -_space_group_table[77] = sg -_space_group_table["C4^3"] = sg -_space_group_table["77"] = sg -_space_group_table["P 4c"] = sg -_space_group_table["P42"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(78, ["C4^4", "78", "P 4cw", "P43"], transformations) -_space_group_table[78] = sg -_space_group_table["C4^4"] = sg -_space_group_table["78"] = sg -_space_group_table["P 4cw"] = sg -_space_group_table["P43"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(79, ["C4^5", "79", "I 4", "I4"], transformations) -_space_group_table[79] = sg -_space_group_table["C4^5"] = sg -_space_group_table["79"] = sg -_space_group_table["I 4"] = sg -_space_group_table["I4"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(80, ["C4^6", "80", "I 4bw", "I41"], transformations) -_space_group_table[80] = sg -_space_group_table["C4^6"] = sg -_space_group_table["80"] = sg -_space_group_table["I 4bw"] = sg -_space_group_table["I41"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(89, ["D4^1", "89", "P 4 2", "P422"], transformations) -_space_group_table[89] = sg -_space_group_table["D4^1"] = sg -_space_group_table["89"] = sg -_space_group_table["P 4 2"] = sg -_space_group_table["P422"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(90, ["D4^2", "90", "P 4ab 2ab", "P4212"], transformations) -_space_group_table[90] = sg -_space_group_table["D4^2"] = sg -_space_group_table["90"] = sg -_space_group_table["P 4ab 2ab"] = sg -_space_group_table["P4212"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 4.0) -transformations.append((rot, trans)) -sg = SpaceGroup(91, ["D4^3", "91", "P 4w 2c", "P4122"], transformations) -_space_group_table[91] = sg -_space_group_table["D4^3"] = sg -_space_group_table["91"] = sg -_space_group_table["P 4w 2c"] = sg -_space_group_table["P4122"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(92, ["D4^4", "92", "P 4abw 2nw", "P41212"], transformations) -_space_group_table[92] = sg -_space_group_table["D4^4"] = sg -_space_group_table["92"] = sg -_space_group_table["P 4abw 2nw"] = sg -_space_group_table["P41212"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(93, ["D4^5", "93", "P 4c 2", "P4222"], transformations) -_space_group_table[93] = sg -_space_group_table["D4^5"] = sg -_space_group_table["93"] = sg -_space_group_table["P 4c 2"] = sg -_space_group_table["P4222"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(94, ["D4^6", "94", "P 4n 2n", "P42212"], transformations) -_space_group_table[94] = sg -_space_group_table["D4^6"] = sg -_space_group_table["94"] = sg -_space_group_table["P 4n 2n"] = sg -_space_group_table["P42212"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -sg = SpaceGroup(95, ["D4^7", "95", "P 4cw 2c", "P4322"], transformations) -_space_group_table[95] = sg -_space_group_table["D4^7"] = sg -_space_group_table["95"] = sg -_space_group_table["P 4cw 2c"] = sg -_space_group_table["P4322"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(96, ["D4^8", "96", "P 4nw 2abw", "P43212"], transformations) -_space_group_table[96] = sg -_space_group_table["D4^8"] = sg -_space_group_table["96"] = sg -_space_group_table["P 4nw 2abw"] = sg -_space_group_table["P43212"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(97, ["D4^9", "97", "I 4 2", "I422"], transformations) -_space_group_table[97] = sg -_space_group_table["D4^9"] = sg -_space_group_table["97"] = sg -_space_group_table["I 4 2"] = sg -_space_group_table["I422"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(98, ["D4^10", "98", "I 4bw 2bw", "I4122"], transformations) -_space_group_table[98] = sg -_space_group_table["D4^10"] = sg -_space_group_table["98"] = sg -_space_group_table["I 4bw 2bw"] = sg -_space_group_table["I4122"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(143, ["C3^1", "143", "P 3", "P3"], transformations) -_space_group_table[143] = sg -_space_group_table["C3^1"] = sg -_space_group_table["143"] = sg -_space_group_table["P 3"] = sg -_space_group_table["P3"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -sg = SpaceGroup(144, ["C3^2", "144", "P 31", "P31"], transformations) -_space_group_table[144] = sg -_space_group_table["C3^2"] = sg -_space_group_table["144"] = sg -_space_group_table["P 31"] = sg -_space_group_table["P31"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -sg = SpaceGroup(145, ["C3^3", "145", "P 32", "P32"], transformations) -_space_group_table[145] = sg -_space_group_table["C3^3"] = sg -_space_group_table["145"] = sg -_space_group_table["P 32"] = sg -_space_group_table["P32"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 146, - ["C3^4", "R 3", "H 3", "R3:H", "146:H", "C3^4", "P 3*", "R3:R", "146:R"], - transformations, -) -_space_group_table[146] = sg -_space_group_table["C3^4"] = sg -_space_group_table["R 3"] = sg -_space_group_table["H 3"] = sg -_space_group_table["R3:H"] = sg -_space_group_table["146:H"] = sg -_space_group_table["C3^4"] = sg -_space_group_table["P 3*"] = sg -_space_group_table["R3:R"] = sg -_space_group_table["146:R"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(149, ["D3^1", "149", "P 3 2", "P312"], transformations) -_space_group_table[149] = sg -_space_group_table["D3^1"] = sg -_space_group_table["149"] = sg -_space_group_table["P 3 2"] = sg -_space_group_table["P312"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(150, ["D3^2", "150", 'P 3 2"', "P321"], transformations) -_space_group_table[150] = sg -_space_group_table["D3^2"] = sg -_space_group_table["150"] = sg -_space_group_table['P 3 2"'] = sg -_space_group_table["P321"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(151, ["D3^3", "151", "P 31 2c (0 0 1)", "P3112"], transformations) -_space_group_table[151] = sg -_space_group_table["D3^3"] = sg -_space_group_table["151"] = sg -_space_group_table["P 31 2c (0 0 1)"] = sg -_space_group_table["P3112"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(152, ["D3^4", "152", 'P 31 2"', "P3121"], transformations) -_space_group_table[152] = sg -_space_group_table["D3^4"] = sg -_space_group_table["152"] = sg -_space_group_table['P 31 2"'] = sg -_space_group_table["P3121"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(153, ["D3^5", "153", "P 32 2c (0 0 -1)", "P3212"], transformations) -_space_group_table[153] = sg -_space_group_table["D3^5"] = sg -_space_group_table["153"] = sg -_space_group_table["P 32 2c (0 0 -1)"] = sg -_space_group_table["P3212"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(154, ["D3^6", "154", 'P 32 2"', "P3221"], transformations) -_space_group_table[154] = sg -_space_group_table["D3^6"] = sg -_space_group_table["154"] = sg -_space_group_table['P 32 2"'] = sg -_space_group_table["P3221"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0) -transformations.append((rot, trans)) -sg = SpaceGroup( - 155, - ["D3^7", "R 3 2", "H 3 2", "R32:H", "155:H", "D3^7", "P 3* 2", "R32:R", "155:R"], - transformations, -) -_space_group_table[155] = sg -_space_group_table["D3^7"] = sg -_space_group_table["R 3 2"] = sg -_space_group_table["H 3 2"] = sg -_space_group_table["R32:H"] = sg -_space_group_table["155:H"] = sg -_space_group_table["D3^7"] = sg -_space_group_table["P 3* 2"] = sg -_space_group_table["R32:R"] = sg -_space_group_table["155:R"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(168, ["C6^1", "168", "P 6", "P6"], transformations) -_space_group_table[168] = sg -_space_group_table["C6^1"] = sg -_space_group_table["168"] = sg -_space_group_table["P 6"] = sg -_space_group_table["P6"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 5.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(169, ["C6^2", "169", "P 61", "P61"], transformations) -_space_group_table[169] = sg -_space_group_table["C6^2"] = sg -_space_group_table["169"] = sg -_space_group_table["P 61"] = sg -_space_group_table["P61"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 5.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(170, ["C6^3", "170", "P 65", "P65"], transformations) -_space_group_table[170] = sg -_space_group_table["C6^3"] = sg -_space_group_table["170"] = sg -_space_group_table["P 65"] = sg -_space_group_table["P65"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(171, ["C6^4", "171", "P 62", "P62"], transformations) -_space_group_table[171] = sg -_space_group_table["C6^4"] = sg -_space_group_table["171"] = sg -_space_group_table["P 62"] = sg -_space_group_table["P62"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(172, ["C6^5", "172", "P 64", "P64"], transformations) -_space_group_table[172] = sg -_space_group_table["C6^5"] = sg -_space_group_table["172"] = sg -_space_group_table["P 64"] = sg -_space_group_table["P64"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(173, ["C6^6", "173", "P 6c", "P63"], transformations) -_space_group_table[173] = sg -_space_group_table["C6^6"] = sg -_space_group_table["173"] = sg -_space_group_table["P 6c"] = sg -_space_group_table["P63"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(177, ["D6^1", "177", "P 6 2", "P622"], transformations) -_space_group_table[177] = sg -_space_group_table["D6^1"] = sg -_space_group_table["177"] = sg -_space_group_table["P 6 2"] = sg -_space_group_table["P622"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 5.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 5.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 6.0) -transformations.append((rot, trans)) -sg = SpaceGroup(178, ["D6^2", "178", "P 61 2 (0 0 -1)", "P6122"], transformations) -_space_group_table[178] = sg -_space_group_table["D6^2"] = sg -_space_group_table["178"] = sg -_space_group_table["P 61 2 (0 0 -1)"] = sg -_space_group_table["P6122"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 5.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 6.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 5.0 / 6.0) -transformations.append((rot, trans)) -sg = SpaceGroup(179, ["D6^3", "179", "P 65 2 (0 0 1)", "P6522"], transformations) -_space_group_table[179] = sg -_space_group_table["D6^3"] = sg -_space_group_table["179"] = sg -_space_group_table["P 65 2 (0 0 1)"] = sg -_space_group_table["P6522"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -sg = SpaceGroup(180, ["D6^4", "180", "P 62 2c (0 0 1)", "P6222"], transformations) -_space_group_table[180] = sg -_space_group_table["D6^4"] = sg -_space_group_table["180"] = sg -_space_group_table["P 62 2c (0 0 1)"] = sg -_space_group_table["P6222"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 3.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 2.0 / 3.0) -transformations.append((rot, trans)) -sg = SpaceGroup(181, ["D6^5", "181", "P 64 2c (0 0 01)", "P6422"], transformations) -_space_group_table[181] = sg -_space_group_table["D6^5"] = sg -_space_group_table["181"] = sg -_space_group_table["P 64 2c (0 0 01)"] = sg -_space_group_table["P6422"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, -1, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, -1, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 1, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 1, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(182, ["D6^6", "182", "P 6c 2c", "P6322"], transformations) -_space_group_table[182] = sg -_space_group_table["D6^6"] = sg -_space_group_table["182"] = sg -_space_group_table["P 6c 2c"] = sg -_space_group_table["P6322"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(195, ["T^1", "195", "P 2 2 3", "P23"], transformations) -_space_group_table[195] = sg -_space_group_table["T^1"] = sg -_space_group_table["195"] = sg -_space_group_table["P 2 2 3"] = sg -_space_group_table["P23"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(196, ["T^2", "196", "F 2 2 3", "F23"], transformations) -_space_group_table[196] = sg -_space_group_table["T^2"] = sg -_space_group_table["196"] = sg -_space_group_table["F 2 2 3"] = sg -_space_group_table["F23"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(197, ["T^3", "197", "I 2 2 3", "I23"], transformations) -_space_group_table[197] = sg -_space_group_table["T^3"] = sg -_space_group_table["197"] = sg -_space_group_table["I 2 2 3"] = sg -_space_group_table["I23"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(198, ["T^4", "198", "P 2ac 2ab 3", "P213"], transformations) -_space_group_table[198] = sg -_space_group_table["T^4"] = sg -_space_group_table["198"] = sg -_space_group_table["P 2ac 2ab 3"] = sg -_space_group_table["P213"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(199, ["T^5", "199", "I 2b 2c 3", "I213"], transformations) -_space_group_table[199] = sg -_space_group_table["T^5"] = sg -_space_group_table["199"] = sg -_space_group_table["I 2b 2c 3"] = sg -_space_group_table["I213"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(207, ["O^1", "207", "P 4 2 3", "P432"], transformations) -_space_group_table[207] = sg -_space_group_table["O^1"] = sg -_space_group_table["207"] = sg -_space_group_table["P 4 2 3"] = sg -_space_group_table["P432"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(208, ["O^2", "208", "P 4n 2 3", "P4232"], transformations) -_space_group_table[208] = sg -_space_group_table["O^2"] = sg -_space_group_table["208"] = sg -_space_group_table["P 4n 2 3"] = sg -_space_group_table["P4232"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -sg = SpaceGroup(209, ["O^3", "209", "F 4 2 3", "F432"], transformations) -_space_group_table[209] = sg -_space_group_table["O^3"] = sg -_space_group_table["209"] = sg -_space_group_table["F 4 2 3"] = sg -_space_group_table["F432"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -sg = SpaceGroup(210, ["O^4", "210", "F 4d 2 3", "F4132"], transformations) -_space_group_table[210] = sg -_space_group_table["O^4"] = sg -_space_group_table["210"] = sg -_space_group_table["F 4d 2 3"] = sg -_space_group_table["F4132"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -sg = SpaceGroup(211, ["O^5", "211", "I 4 2 3", "I432"], transformations) -_space_group_table[211] = sg -_space_group_table["O^5"] = sg -_space_group_table["211"] = sg -_space_group_table["I 4 2 3"] = sg -_space_group_table["I432"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -sg = SpaceGroup(212, ["O^6", "212", "P 4acd 2ab 3", "P4332"], transformations) -_space_group_table[212] = sg -_space_group_table["O^6"] = sg -_space_group_table["212"] = sg -_space_group_table["P 4acd 2ab 3"] = sg -_space_group_table["P4332"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -sg = SpaceGroup(213, ["O^7", "213", "P 4bd 2ab 3", "P4132"], transformations) -_space_group_table[213] = sg -_space_group_table["O^7"] = sg -_space_group_table["213"] = sg -_space_group_table["P 4bd 2ab 3"] = sg -_space_group_table["P4132"] = sg - -transformations = [] -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(0.0, 0.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 0.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(0.0, 1.0 / 2.0, 0.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 3.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 4.0, 1.0 / 4.0, 1.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, -1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, 0, 1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 5.0 / 4.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, 1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 5.0 / 4.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, 1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 5.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 5.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, -1, 0, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, 1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, -1, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, -1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, 0, 0, 1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, -1, 0, 0, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 1, 0, 0, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 0, 0, -1, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0) -transformations.append((rot, trans)) -rot = np.array([1, 0, 0, 0, -1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0 / 2.0, 1.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 1, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(1.0, 1.0 / 2.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, -1, 0, 0, 0, 1]) -rot.shape = (3, 3) -trans = Vector(1.0 / 2.0, 1.0, 1.0 / 2.0) -transformations.append((rot, trans)) -rot = np.array([0, 1, 0, 1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 5.0 / 4.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, -1, 0, -1, 0, 0, 0, 0, -1]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, 1, 0, -1, 0, 1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 5.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([0, 0, -1, 0, -1, 0, -1, 0, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, 1, 0, 1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 5.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -rot = np.array([-1, 0, 0, 0, 0, -1, 0, -1, 0]) -rot.shape = (3, 3) -trans = Vector(3.0 / 4.0, 3.0 / 4.0, 3.0 / 4.0) -transformations.append((rot, trans)) -sg = SpaceGroup(214, ["O^8", "214", "I 4bd 2c 3", "I4132"], transformations) -_space_group_table[214] = sg -_space_group_table["O^8"] = sg -_space_group_table["214"] = sg -_space_group_table["I 4bd 2c 3"] = sg -_space_group_table["I4132"] = sg - - -del transformations -del rot -del trans diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 99aea88a39..88889cf261 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -22,7 +22,7 @@ from numpy.typing import ArrayLike if TYPE_CHECKING: - from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem, Atom, _ChemicalEntity + from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Mathematics.Transformation import RigidBodyTransformation from MDANSE.MolecularDynamics.UnitCell import UnitCell from MDANSE.Extensions import atoms_in_shell, contiguous_coordinates @@ -734,8 +734,6 @@ def contiguous_offsets( if __name__ == "__main__": np.random.seed(1) - from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem - n_atoms = 2 cs = ChemicalSystem() for i in range(n_atoms): diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index fdbd8900f3..a7b0ce47a7 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -22,7 +22,7 @@ from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Framework.Units import measure -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Extensions import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 105a054436..d3d71a0a5b 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -28,7 +28,7 @@ from MDANSE.Trajectory.MdanseTrajectory import MdanseTrajectory from MDANSE.Trajectory.H5MDTrajectory import H5MDTrajectory from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem, _ChemicalEntity +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.MolecularDynamics.Configuration import ( RealConfiguration, ) @@ -846,8 +846,6 @@ def read_atoms_trajectory( if __name__ == "__main__": from MDANSE.MolecularDynamics.Configuration import RealConfiguration - from MDANSE.Chemistry.ChemicalEntity import Atom - cs = ChemicalSystem() for i in range(2): cs.add_chemical_entity(Atom(symbol="H")) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py index 859ef2a9b3..40acf6c2d4 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py @@ -21,13 +21,7 @@ from MDANSE.Core.Error import Error from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ( - Atom, - AtomCluster, - AtomGroup, - ChemicalSystem, - _ChemicalEntity, -) +from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem from MDANSE.Extensions import fast_calculation From f439ae62c2312be7ec7bce106fe8997f19e254bb Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 25 Nov 2024 17:56:11 +0000 Subject: [PATCH 12/82] Remove references to other chemical entities --- MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py | 2 +- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 250 ++++++++++++++++++ MDANSE/Src/MDANSE/Chemistry/Structrures.py | 2 +- .../MDANSE/Framework/AtomSelector/selector.py | 2 +- .../Configurators/XTDFileConfigurator.py | 2 +- MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 2 +- .../Src/MDANSE/Framework/Converters/CASTEP.py | 2 +- .../Src/MDANSE/Framework/Converters/CP2K.py | 2 +- .../MDANSE/Framework/Converters/DL_POLY.py | 2 +- .../Framework/Converters/ImprovedASE.py | 2 +- .../Src/MDANSE/Framework/Converters/LAMMPS.py | 2 +- .../MDANSE/Framework/Converters/MDAnalysis.py | 2 +- .../Src/MDANSE/Framework/Converters/VASP.py | 2 +- .../Jobs/CenterOfMassesTrajectory.py | 2 +- .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 2 +- MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 4 +- .../MDANSE/MolecularDynamics/Configuration.py | 14 +- .../MDANSE/MolecularDynamics/Connectivity.py | 2 +- .../MolecularDynamics/MockTrajectory.py | 6 +- .../MDANSE/MolecularDynamics/Trajectory.py | 14 +- .../MolecularDynamics/TrajectoryUtils.py | 32 +-- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 6 +- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 6 +- .../Tests/UnitTests/molecules/test_rdkit.py | 2 +- MDANSE/Tests/UnitTests/test_HDF5Trajectory.py | 2 +- .../Tests/UnitTests/test_chemical_entity.py | 100 +++---- MDANSE/Tests/UnitTests/test_configuration.py | 2 +- MDANSE/Tests/UnitTests/test_trajectory.py | 2 +- .../Tests/UnitTests/test_trajectory_utils.py | 2 +- 29 files changed, 361 insertions(+), 111 deletions(-) create mode 100644 MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py index 308237f958..54e30b5f32 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py @@ -162,7 +162,7 @@ def copy(self) -> "ChemicalSystem": Copies the instance of ChemicalSystem into a new, identical instance. :return: Copy of the ChemicalSystem instance - :rtype: MDANSE.Chemistry.ChemicalEntity.ChemicalSystem + :rtype: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem """ cs = ChemicalSystem(self._name) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py new file mode 100644 index 0000000000..54e30b5f32 --- /dev/null +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -0,0 +1,250 @@ +# This file is part of MDANSE. +# +# MDANSE is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# + +from __future__ import annotations +from typing import TYPE_CHECKING, List, Tuple +import copy + +import h5py +import numpy as np +from rdkit import Chem +from MDANSE.MLogging import LOG + +if TYPE_CHECKING: + from MDANSE.MolecularDynamics.Configuration import _Configuration + from MDANSE.MolecularDynamics.Trajectory import Trajectory + + +class BasicCluster: + + def __init__(self, index_list: List[int], **kwargs): + self._name = kwargs.get("name", "unknown") + self._atoms = index_list + + +class ChemicalSystem: + + def __init__(self, name: str = "", trajectory=None): + """ + + :param name: The name of the ChemicalSystem + :type name: str + """ + + self._name = name + self._trajectory = trajectory + + self._atom_types = [] + self._atom_indices = [] + self._labels = {} # arbitrary tag attached to atoms (e.g. residue name) + + self._bonds = [] + + self._clusters = {} + + self.rdkit_mol = Chem.RWMol() + + def __repr__(self): + contents = [] + for key, value in self.__dict__.items(): + if key == "rdkit_mol": + continue + contents.append(f'{key[1:] if key[0] == "_" else key}={repr(value)}') + + contents = ", ".join(contents) + return f"MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem({contents})" + + def __str__(self): + return f"ChemicalSystem {self._name} consisting of {len(self._atom_types)} atoms in {len(self._clusters)} molecules" + + def initialise_atoms(self, element_list: List[str]): + self._atom_indices = [ + self.add_atom(self._trajectory.get_atom_property(symbol, "atomic_number")) + for symbol in element_list + ] + self._atom_types = element_list + self._total_number_of_atoms = len(self._atom_indices) + + def add_atom(self, atm_num: int) -> int: + rdkit_atm = Chem.Atom(atm_num) + rdkit_atm.SetNumExplicitHs(0) + rdkit_atm.SetNoImplicit(True) + return self.rdkit_mol.AddAtom(rdkit_atm) + + def add_bonds(self, pair_list: List[Tuple[int]]): + self._bonds += pair_list + for pair in pair_list: + self.rdkit_mol.AddBond(pair[0], pair[1], Chem.rdchem.BondType.UNSPECIFIED) + + def add_clusters(self, group_list: List[List[int]]): + for group in group_list: + atom_list = [self._atom_types[index] for index in group] + unique_atoms, counts = np.unique(atom_list, return_counts=True) + name = " ".join( + [str(unique_atoms[n]) + str(counts[n]) for n in range(len(counts))] + ) + if name not in self._clusters: + self._clusters[name] = [] + self._clusters[name].append(group) + + def has_substructure_match(self, smarts: str) -> bool: + """Check if there is a substructure match. + + Parameters + ---------- + smarts : str + SMARTS string. + + Returns + ------- + bool + True if the there is a substructure match. + """ + return self.rdkit_mol.HasSubstructMatch(Chem.MolFromSmarts(smarts)) + + def get_substructure_matches( + self, smarts: str, maxmatches: int = 1000000 + ) -> set[int]: + """Get the indexes which match the smarts string. Note that + the default bond type in MDANSE is + Chem.rdchem.BondType.UNSPECIFIED. + + Parameters + ---------- + smarts : str + SMARTS string. + maxmatches : int + Maximum number of matches used in the GetSubstructMatches + rdkit method. + + Returns + ------- + set[int] + An set of matched atom indices. + """ + substruct_set = set() + matches = self.rdkit_mol.GetSubstructMatches( + Chem.MolFromSmarts(smarts), maxMatches=maxmatches + ) + for match in matches: + substruct_set.update(match) + return substruct_set + + @property + def atom_list(self) -> list[str]: + """List of all non-ghost atoms in the ChemicalSystem.""" + return self._atom_types + + @property + def configuration(self) -> _Configuration: + """The Configuration that this ChemicalSystem is associated with.""" + return self._configuration + + @configuration.setter + def configuration(self, configuration: _Configuration): + self._configuration = configuration + + def copy(self) -> "ChemicalSystem": + """ + Copies the instance of ChemicalSystem into a new, identical instance. + + :return: Copy of the ChemicalSystem instance + :rtype: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem + """ + cs = ChemicalSystem(self._name) + + for attribute_name, attribute_value in self.__dict__.items(): + if attribute_name in ["rdkit_mol", "_configuration"]: + continue + setattr(cs, attribute_name, copy.deepcopy(attribute_value)) + + if self._configuration is not None: + conf = self._configuration.clone(cs) + + cs._configuration = conf + + return cs + + def unique_molecules(self) -> List[str]: + """Returns the list of unique names in the chemical system""" + return list[self._clusters.keys()] + + def number_of_molecules(self, molecule_name: str) -> int: + """Returns the number of molecules with the given name in the system""" + return len(self._clusters[molecule_name]) + + @property + def number_of_atoms(self) -> int: + """The number of non-ghost atoms in the ChemicalSystem.""" + return self._total_number_of_atoms + + @property + def total_number_of_atoms(self) -> int: + """The number of all atoms in the ChemicalSystem, including ghost ones.""" + return self._total_number_of_atoms + + def serialize(self, h5_file: h5py.File) -> None: + """ + Serializes the contents of the ChemicalSystem object and stores all the data necessary to reconstruct it into + the provided HDF5 file. + + :param h5_file: The file into which the ChemicalSystem is saved + :type h5_file: h5py.File + + :return: None + """ + string_dt = h5py.special_dtype(vlen=str) + + grp = h5_file.create_group("/composition") + grp.attrs["name"] = self._name + + grp.create_dataset("atom_types", data=self._atom_types, dtype=string_dt) + grp.create_dataset("atom_indices", data=self._atom_indices) + + grp.create_dataset("bonds", data=np.array(self._bonds)) + + label_group = grp.create_group("labels") + for key, value in self._labels.items(): + label_group.create_dataset(key, data=value) + clusters_group = grp.create_group("clusters") + for key, value in self._clusters.items(): + clusters_group.create_dataset(key, data=value) + + def load(self, trajectory_instance: "Trajectory"): + + source = trajectory_instance.file + self._trajectory = trajectory_instance + self.rdkit_mol = Chem.RWMol() + + grp = source["/composition"] + self._name = grp.attrs["name"] + + atom_types = [binary.decode("utf-8") for binary in grp["atom_types"][:]] + self.initialise_atoms(atom_types) + old_indices = [int(tag) for tag in grp["atom_indices"][:]] + if not np.allclose(old_indices, self._atom_indices): + LOG.error("Atoms got re-indexed on loading the trajectory") + + self.add_bonds([[int(pair[0]), int(pair[1])] for pair in grp["bonds"][:]]) + + self._labels = {} + for label in grp["labels"].keys(): + self._labels[str(label)] = [int(tag) for tag in grp[f"labels/{str(label)}"]] + + for cluster in grp["clusters"].keys(): + self._clusters[str(cluster)] = [ + [int(x) for x in line] for line in grp[f"clusters/{cluster}"] + ] diff --git a/MDANSE/Src/MDANSE/Chemistry/Structrures.py b/MDANSE/Src/MDANSE/Chemistry/Structrures.py index ca83930600..aeba3a6d10 100644 --- a/MDANSE/Src/MDANSE/Chemistry/Structrures.py +++ b/MDANSE/Src/MDANSE/Chemistry/Structrures.py @@ -20,7 +20,7 @@ from rdkit.Chem import rdDetermineBonds -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.Trajectory import Trajectory from MDANSE.IO.PDB import PDBFile from MDANSE.MLogging import LOG diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py index ddfc900139..9ecd801ab0 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py @@ -16,7 +16,7 @@ import json import copy from typing import Union -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.Trajectory import Trajectory from MDANSE.Framework.AtomSelector.all_selector import select_all from MDANSE.Framework.AtomSelector.atom_selectors import * diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index 7f90c1c794..96684a2604 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -18,7 +18,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Configuration import ( PeriodicBoxConfiguration, diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index 8d16079f85..dd3d756d7d 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -23,7 +23,7 @@ import h5py from MDANSE.Framework.AtomMapping import get_element_from_mapping -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py b/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py index d445c2b1d7..977a9ed9c7 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py @@ -15,7 +15,7 @@ # import collections -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py index b39fca129b..0a0d39d551 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py @@ -17,7 +17,7 @@ import numpy as np from MDANSE.Framework.Converters.Converter import Converter -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Configuration import PeriodicRealConfiguration diff --git a/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py b/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py index ae22a7cf66..66d7170c6d 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py @@ -16,7 +16,7 @@ import collections import numpy as np -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py index 57ba570587..e1a798c7c9 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py @@ -19,7 +19,7 @@ from ase.io.trajectory import Trajectory as ASETrajectory import numpy as np -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 5c79a9e1ae..94bc4d4f6e 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -18,7 +18,7 @@ import h5py -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py index 5b2b3b76ee..2128578d5f 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py @@ -20,7 +20,7 @@ from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter from MDANSE.Framework.Converters.Converter import Converter -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Framework.AtomMapping import get_element_from_mapping from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py index 8cab7a5609..ed179a6788 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py @@ -16,7 +16,7 @@ import collections from MDANSE.Core.Error import Error -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Configuration import PeriodicBoxConfiguration diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index 047f69ef2d..0e97f2668e 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -19,7 +19,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index 7173202a66..bd88979333 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -19,7 +19,7 @@ import numpy as np from MDANSE.Framework.Jobs.IJob import IJob -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.UnitCell import UnitCell from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter from MDANSE.MolecularDynamics.Trajectory import sorted_atoms diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index aec6f83d9b..e1ce1d76ff 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -22,7 +22,7 @@ from MDANSE.MLogging import LOG from MDANSE.Framework.Units import measure from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.Configuration import ( RealConfiguration, PeriodicRealConfiguration, @@ -119,7 +119,7 @@ def build_chemical_system(self, atom_lines: List[str]): """Build the chemical system. Returns: - MDANSE.Chemistry.ChemicalEntity.ChemicalSystem: the chemical system + MDANSE.Chemistry.ChemicalSystem.ChemicalSystem: the chemical system """ coordinates = [] diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 88889cf261..4a1e6df67a 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -22,7 +22,7 @@ from numpy.typing import ArrayLike if TYPE_CHECKING: - from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem + from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Mathematics.Transformation import RigidBodyTransformation from MDANSE.MolecularDynamics.UnitCell import UnitCell from MDANSE.Extensions import atoms_in_shell, contiguous_coordinates @@ -40,7 +40,7 @@ def __init__(self, chemical_system: ChemicalSystem, coords: ArrayLike, **variabl Constructor. :param chemical_system: The chemical system described by this configuration. - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` :param coords: the coordinates of all the particles in the chemical system :type coords: numpy.ndarray @@ -144,7 +144,7 @@ def chemical_system(self) -> ChemicalSystem: Returns the chemical system stored in this configuration. :return: the chemical system that this configuration describes - :rtype: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :rtype: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` """ return self._chemical_system @@ -154,7 +154,7 @@ def clone(self, chemical_system: ChemicalSystem): Clones this configuration. :param chemical_system: the chemical system that this configuration describes - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` """ pass @@ -201,7 +201,7 @@ def __init__( Constructor. :param chemical_system: The chemical system described by this configuration. - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` :param coords: the coordinates of all the particles in the chemical system :type coords: numpy.ndarray @@ -226,7 +226,7 @@ def clone(self, chemical_system: Union[ChemicalSystem, None] = None): :param chemical_system: the chemical system that is to be used for copying. It must have the same number of atoms as the chemical system that this configuration describes - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem): + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem): """ if chemical_system is None: chemical_system = self._chemical_system @@ -608,7 +608,7 @@ def clone( :param chemical_system: the chemical system that is to be used for copying. It must have the same number of atoms as the chemical system that this configuration describes - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` :return: the cloned configuration :rtype: :class: `MDANSE.MolecularDynamics.Configuration.RealConfiguration` diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py index 1cb170fc01..e7f067c70f 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py @@ -24,7 +24,7 @@ import networkx as nx from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.Trajectory import Trajectory diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index a7b0ce47a7..bbf56b3f70 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -22,7 +22,7 @@ from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Framework.Units import measure -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Extensions import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, @@ -329,7 +329,7 @@ def read_com_trajectory( """Build the trajectory of the center of mass of a set of atoms. :param atoms: the atoms for which the center of mass should be computed - :type atoms: list MDANSE.Chemistry.ChemicalEntity.Atom + :type atoms: list MDANSE.Chemistry.ChemicalSystem.Atom :param first: the index of the first frame :type first: int :param last: the index of the last frame @@ -518,7 +518,7 @@ def chemical_system(self): """Return the chemical system stored in the trajectory. :return: the chemical system - :rtype: MDANSE.Chemistry.ChemicalEntity.ChemicalSystem + :rtype: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem """ return self._chemicalSystem diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index d3d71a0a5b..7b8c8c3548 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -28,7 +28,7 @@ from MDANSE.Trajectory.MdanseTrajectory import MdanseTrajectory from MDANSE.Trajectory.H5MDTrajectory import H5MDTrajectory from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.Configuration import ( RealConfiguration, ) @@ -184,7 +184,7 @@ def read_com_trajectory( """Build the trajectory of the center of mass of a set of atoms. :param atoms: the atoms for which the center of mass should be computed - :type atoms: list MDANSE.Chemistry.ChemicalEntity.Atom + :type atoms: list MDANSE.Chemistry.ChemicalSystem.Atom :param first: the index of the first frame :type first: int :param last: the index of the last frame @@ -297,7 +297,7 @@ def chemical_system(self): """Return the chemical system stored in the trajectory. :return: the chemical system - :rtype: MDANSE.Chemistry.ChemicalEntity.ChemicalSystem + :rtype: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem """ return self._trajectory.chemical_system @@ -361,11 +361,11 @@ def __init__( :param h5_filename: the trajectory filename :type h5_filename: str :param chemical_system: the chemical system - :type h5_filename: MDANSE.Chemistry.ChemicalEntity.ChemicalSystem + :type h5_filename: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem :param h5_filename: the number of steps :type h5_filename: int :param selected_atoms: the selected atoms of the chemical system to write - :type selected_atoms: list of MDANSE.Chemistry.ChemicalEntity.Atom + :type selected_atoms: list of MDANSE.Chemistry.ChemicalSystem.Atom """ self._h5_filename = h5_filename @@ -662,7 +662,7 @@ def __init__( :param trajectory: the input trajectory :type trajectory: MDANSE.Trajectory.Trajectory :param chemical_entity: the chemical enitty for which the Rigig-Body trajectory should be computed - :type chemical_entity: MDANSE.Chemistry.ChemicalEntity.ChemicalEntity + :type chemical_entity: MDANSE.Chemistry.ChemicalSystem.ChemicalEntity :param reference: the reference configuration. Must be continuous. :type reference: MDANSE.MolecularDynamics.Configuration.Configuration :param first: the index of the first frame @@ -821,7 +821,7 @@ def read_atoms_trajectory( # from MDANSE.MolecularDynamics.Configuration import RealConfiguration - # from MDANSE.Chemistry.ChemicalEntity import Atom + # from MDANSE.Chemistry.ChemicalSystem import Atom # cs = ChemicalSystem() # for i in range(768): # cs.add_chemical_entity(Atom(symbol='H')) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py index 40acf6c2d4..9e8619abcb 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py @@ -21,7 +21,7 @@ from MDANSE.Core.Error import Error from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Extensions import fast_calculation @@ -54,14 +54,14 @@ def atom_index_to_molecule_index(chemical_system: ChemicalSystem) -> dict[int, i chemical_entities property of ChemicalSystem. :param chemical_system: the chemical system whose lookup table is to be generated - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` :return: a lookup table mapping atom indices to the indices of their root chemical entity :rtype: dict :Example: - >>> from MDANSE.Chemistry.ChemicalEntity import Molecule, ChemicalSystem + >>> from MDANSE.Chemistry.ChemicalSystem import Molecule, ChemicalSystem >>> >>> # Set up a chemical system >>> molecules = [Molecule('WAT', 'w1'), Molecule('WAT', 'w2')] @@ -88,7 +88,7 @@ def brute_formula( Determine the molecular formula of a given chemical entity. :param chemical_entity: the chemical entity whose formula is to be determined - :type chemical_entity: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalEntity` + :type chemical_entity: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalEntity` :param sep: the separator used between elements, i.e. with the default separator a water molecule will return H2_O1 :type sep: str @@ -101,7 +101,7 @@ def brute_formula( :Example: - >>> from MDANSE.Chemistry.ChemicalEntity import Molecule + >>> from MDANSE.Chemistry.ChemicalSystem import Molecule >>> m = Molecule('WAT', 'water') >>> >>> brute_formula(m) @@ -135,12 +135,12 @@ def find_atoms_in_molecule( Finds all chemical entities of the provided name within the chemical system, and then retrieves all atoms from each of the found entities whose name matches one of the provided atom names. However, please note that only the chemical entities directly registered in the chemical system are searched, i.e. the chemical_entities property of - :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem`. Therefore, for example, if a chemical system consists of a + :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem`. Therefore, for example, if a chemical system consists of a Protein with name 'protein' which consists of 2 NucleotideChains 'chain1' and 'chain2', and this function is called with the entity_name parameter set to 'chain1', an empty list will be returned. :param chemical_system: the chemical system to be searched - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` :param entity_name: the name of the chemical entity to match :type entity_name: str @@ -156,7 +156,7 @@ def find_atoms_in_molecule( :Example: - >>> from MDANSE.Chemistry.ChemicalEntity import Molecule, ChemicalSystem + >>> from MDANSE.Chemistry.ChemicalSystem import Molecule, ChemicalSystem >>> >>> cs = ChemicalSystem() >>> @@ -208,14 +208,14 @@ def get_chemical_objects_dict( mapped. :param chemical_system: the chemical system whose entities are to be retrieved - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` :return: a dict mapping the names of the entities in a chemical system to a list of entities with that name :rtype: dict :Examples: - >>> from MDANSE.Chemistry.ChemicalEntity import Molecule, ChemicalSystem + >>> from MDANSE.Chemistry.ChemicalSystem import Molecule, ChemicalSystem >>> >>> compounds = [Molecule('WAT', 'water'), Molecule('WAT', 'water'), Molecule('WAT', 'dihydrogen monoxide'), Atom()] >>> @@ -240,14 +240,14 @@ def group_atoms( chemical_system: ChemicalSystem, groups: list[list[int]] ) -> list[AtomGroup]: """ - Groups select atoms into :class: `MDANSE.Chemistry.ChemicalEntity.AtomGroup` objects according to the instructions + Groups select atoms into :class: `MDANSE.Chemistry.ChemicalSystem.AtomGroup` objects according to the instructions in the 'groups' argument. Please note, however, that the groups are created strictly according to this parameter, meaning that not all atoms are necessarily placed into a group and that some atoms may be placed into multiple groups, depending on the instructions. The only exception to this is if one of the lists in the 'groups' parameters is empty, in which case no group is created for that list, the instruction silently ignored. :param chemical_system: the chemical system whose atoms are to be grouped - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` :param groups: the nested list of indexes, each sublist defining a group :type groups: list @@ -257,7 +257,7 @@ def group_atoms( :Example: - >>> from MDANSE.Chemistry.ChemicalEntity import Atom, Molecule, ChemicalSystem + >>> from MDANSE.Chemistry.ChemicalSystem import Atom, Molecule, ChemicalSystem >>> >>> compounds = [Atom(), Molecule('WAT', ''), Molecule('WAT', ''), Molecule('WAT', '')] >>> @@ -291,13 +291,13 @@ def resolve_undefined_molecules_name(chemical_system: ChemicalSystem) -> None: :func: `MDANSE.MolecularDynamics.TrajectoryUtils.resolve_undefined_molecules_name`. :param chemical_system: the chemical system - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalEntity.ChemicalSystem` + :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` :return: None :Example: - >>> from MDANSE.Chemistry.ChemicalEntity import Atom, Molecule, ChemicalSystem + >>> from MDANSE.Chemistry.ChemicalSystem import Atom, Molecule, ChemicalSystem >>> >>> compounds = [Molecule('WAT', ''), Molecule('WAT', ' water '), Molecule('WAT', ' '), Atom()] >>> @@ -338,7 +338,7 @@ def sorted_atoms( :Example: - >>> from MDANSE.Chemistry.ChemicalEntity import Atom + >>> from MDANSE.Chemistry.ChemicalSystem import Atom >>> >>> atoms = [Atom() for _ in range(4)] >>> for i, atom in enumerate(atoms): diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index b77b65eec7..958020e790 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -23,7 +23,7 @@ from MDANSE.MLogging import LOG from MDANSE.Framework.Units import measure from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Extensions import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, @@ -330,7 +330,7 @@ def read_com_trajectory( """Build the trajectory of the center of mass of a set of atoms. :param atoms: the atoms for which the center of mass should be computed - :type atoms: list MDANSE.Chemistry.ChemicalEntity.Atom + :type atoms: list MDANSE.Chemistry.ChemicalSystem.Atom :param first: the index of the first frame :type first: int :param last: the index of the last frame @@ -568,7 +568,7 @@ def chemical_system(self): """Return the chemical system stored in the trajectory. :return: the chemical system - :rtype: MDANSE.Chemistry.ChemicalEntity.ChemicalSystem + :rtype: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem """ return self._chemical_system diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 5ba16d99a4..8a25061a31 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -21,7 +21,7 @@ from MDANSE.MLogging import LOG from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Extensions import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, @@ -247,7 +247,7 @@ def read_com_trajectory( """Build the trajectory of the center of mass of a set of atoms. :param atoms: the atoms for which the center of mass should be computed - :type atoms: list MDANSE.Chemistry.ChemicalEntity.Atom + :type atoms: list MDANSE.Chemistry.ChemicalSystem.Atom :param first: the index of the first frame :type first: int :param last: the index of the last frame @@ -479,7 +479,7 @@ def chemical_system(self): """Return the chemical system stored in the trajectory. :return: the chemical system - :rtype: MDANSE.Chemistry.ChemicalEntity.ChemicalSystem + :rtype: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem """ return self._chemical_system diff --git a/MDANSE/Tests/UnitTests/molecules/test_rdkit.py b/MDANSE/Tests/UnitTests/molecules/test_rdkit.py index 295c986fa4..7ec012d15e 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_rdkit.py +++ b/MDANSE/Tests/UnitTests/molecules/test_rdkit.py @@ -6,7 +6,7 @@ from rdkit.Chem.rdmolops import GetMolFrags import pytest from MDANSE.IO.PDBReader import PDBReader -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem fname = os.path.join( diff --git a/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py b/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py index a12045423c..fcbcb78f56 100644 --- a/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py +++ b/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py @@ -19,7 +19,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import Atom, ChemicalSystem from MDANSE.MolecularDynamics.Configuration import RealConfiguration from MDANSE.MolecularDynamics.Trajectory import Trajectory, TrajectoryWriter diff --git a/MDANSE/Tests/UnitTests/test_chemical_entity.py b/MDANSE/Tests/UnitTests/test_chemical_entity.py index fc4dfb7ae6..de4414f481 100644 --- a/MDANSE/Tests/UnitTests/test_chemical_entity.py +++ b/MDANSE/Tests/UnitTests/test_chemical_entity.py @@ -22,7 +22,7 @@ import numpy as np from MDANSE.Chemistry import MOLECULES_DATABASE, RESIDUES_DATABASE, NUCLEOTIDES_DATABASE -import MDANSE.Chemistry.ChemicalEntity as ce +import MDANSE.Chemistry.ChemicalSystem as ce from MDANSE.Mathematics.LinearAlgebra import Quaternion, Vector, Tensor from MDANSE.Mathematics.Transformation import RotationTranslation @@ -85,7 +85,7 @@ def test_dunder_str(self): def test_dunder_repr(self): atom = ce.Atom(name="Hydrogen", bonds=[ce.Atom(name="H5")]) self.assertEqual( - "MDANSE.Chemistry.ChemicalEntity.Atom(parent=None, name='Hydrogen', symbol='H', " + "MDANSE.Chemistry.ChemicalSystem.Atom(parent=None, name='Hydrogen', symbol='H', " "bonds=[Atom(H5)], groups=[], ghost=False, index=None, element='hydrogen')", repr(atom), ) @@ -202,9 +202,9 @@ def test_pickling(self): def test_duner_repr(self): self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.AtomGroup(parent=None, name='', atoms=[MDANSE." - "Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.ChemicalSystem(name), " + "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.ChemicalSystem(name), " "name='H1', symbol='H', bonds=[], groups=[], ghost=False, index=0, element='hydrogen'), MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.ChemicalSystem(name), name='H2', " + "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.ChemicalSystem(name), name='H2', " "symbol='H', bonds=[], groups=[], ghost=False, index=1, element='hydrogen')], chemical_system=MDANSE.Chemistry." "ChemicalEntity.ChemicalSystem(name))", repr(self.group), @@ -279,8 +279,8 @@ def test_dunder_repr(self): cluster = ce.AtomCluster("Cluster1", [ce.Atom(), ce.Atom()], parentless=True) self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.AtomCluster(parent=None, name='Cluster1', " - "parentless=True, atoms=[MDANSE.Chemistry.ChemicalEntity.Atom(parent=None, name='H', " - "symbol='H', bonds=[], groups=[], ghost=False, index=None, element='hydrogen'), MDANSE.Chemistry.ChemicalEntity." + "parentless=True, atoms=[MDANSE.Chemistry.ChemicalSystem.Atom(parent=None, name='H', " + "symbol='H', bonds=[], groups=[], ghost=False, index=None, element='hydrogen'), MDANSE.Chemistry.ChemicalSystem." "Atom(parent=None, name='H', symbol='H', bonds=[], groups=[], ghost=False, index=None, element='hydrogen')])", repr(cluster), ) @@ -456,12 +456,12 @@ def test_dunder_repr(self): if sys.version_info.minor < 12: self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.Molecule(parent=None, name='water', " - "atoms=OrderedDict([('OW', MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry." + "atoms=OrderedDict([('OW', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry." "ChemicalEntity.Molecule(water), name='OW', symbol='O', bonds=[Atom(HW1), Atom(HW2)], " "groups=[], ghost=False, index=None, element='oxygen', alternatives=['O', 'OH2'])), ('HW2', MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Molecule(water), name='HW2', " + "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(water), name='HW2', " "symbol='H', bonds=[Atom(OW)], groups=[], ghost=False, index=None, element='hydrogen', alternatives=['H2'])), " - "('HW1', MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity." + "('HW1', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem." "Molecule(water), name='HW1', symbol='H', bonds=[Atom(OW)], groups=[], ghost=False, index=None, element='hydrogen'" ", alternatives=['H1']))]), code='WAT')", repr(self.molecule), @@ -469,12 +469,12 @@ def test_dunder_repr(self): else: self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.Molecule(parent=None, name='water', " - "atoms=OrderedDict({'OW': MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry." + "atoms=OrderedDict({'OW': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry." "ChemicalEntity.Molecule(water), name='OW', symbol='O', bonds=[Atom(HW1), Atom(HW2)], " "groups=[], ghost=False, index=None, element='oxygen', alternatives=['O', 'OH2']), 'HW2': MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Molecule(water), name='HW2', " + "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(water), name='HW2', " "symbol='H', bonds=[Atom(OW)], groups=[], ghost=False, index=None, element='hydrogen', alternatives=['H2']), " - "'HW1': MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity." + "'HW1': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem." "Molecule(water), name='HW1', symbol='H', bonds=[Atom(OW)], groups=[], ghost=False, index=None, element='hydrogen'" ", alternatives=['H1'])}), code='WAT')", repr(self.molecule), @@ -774,46 +774,46 @@ def test_dunder_repr(self): if sys.version_info.minor < 12: self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.Residue(parent=None, name='glycine', code='GLY', " - "variant=None, selected_variant=None, atoms=OrderedDict([('H', MDANSE.Chemistry.ChemicalEntity" - ".Atom(parent=MDANSE.Chemistry.ChemicalEntity.Residue(glycine), name='H', symbol='H', bonds=" + "variant=None, selected_variant=None, atoms=OrderedDict([('H', MDANSE.Chemistry.ChemicalSystem" + ".Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name='H', symbol='H', bonds=" "[Atom(N)], groups=['backbone', 'peptide'], ghost=False, index=None, element='hydrogen', alternatives=['HN'])), " - "('HA3', MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Residue" + "('HA3', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue" "(glycine), name='HA3', symbol='H', bonds=[Atom(CA)], groups=['sidechain'], ghost=False, " - "index=None, element='hydrogen', alternatives=['HA1'])), ('O', MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE" - ".Chemistry.ChemicalEntity.Residue(glycine), name='O', symbol='O', bonds=[Atom(C)], groups=" + "index=None, element='hydrogen', alternatives=['HA1'])), ('O', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE" + ".Chemistry.ChemicalSystem.Residue(glycine), name='O', symbol='O', bonds=[Atom(C)], groups=" "['backbone', 'peptide'], ghost=False, index=None, element='oxygen', alternatives=['OT1'])), ('N', MDANSE." - "Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Residue(glycine), name=" + "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name=" "'N', symbol='N', bonds=[Atom(CA), Atom(H), Atom(-R)], groups=['backbone', 'peptide'], ghost=" - "False, index=None, element='nitrogen', alternatives=[])), ('CA', MDANSE.Chemistry.ChemicalEntity.Atom(parent=" - "MDANSE.Chemistry.ChemicalEntity.Residue(glycine), name='CA', symbol='C', bonds=[Atom(C), " + "False, index=None, element='nitrogen', alternatives=[])), ('CA', MDANSE.Chemistry.ChemicalSystem.Atom(parent=" + "MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name='CA', symbol='C', bonds=[Atom(C), " "Atom(HA2), Atom(HA3), Atom(N)], groups=['backbone'], ghost=False, index=None, element='carbon', alternatives=" - "[])), ('HA2', MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity." + "[])), ('HA2', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem." "Residue(glycine), name='HA2', symbol='H', bonds=[Atom(CA)], groups=['backbone'], ghost=False," - " index=None, element='hydrogen', alternatives=['HA'])), ('C', MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE" - ".Chemistry.ChemicalEntity.Residue(glycine), name='C', symbol='C', bonds=[Atom(CA), Atom(O), " + " index=None, element='hydrogen', alternatives=['HA'])), ('C', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE" + ".Chemistry.ChemicalSystem.Residue(glycine), name='C', symbol='C', bonds=[Atom(CA), Atom(O), " "Atom(+R)], groups=['backbone', 'peptide'], ghost=False, index=None, element='carbon', alternatives=[]))]))", repr(residue), ) else: self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.Residue(parent=None, name='glycine', code='GLY', " - "variant=None, selected_variant=None, atoms=OrderedDict({'H': MDANSE.Chemistry.ChemicalEntity" - ".Atom(parent=MDANSE.Chemistry.ChemicalEntity.Residue(glycine), name='H', symbol='H', bonds=" + "variant=None, selected_variant=None, atoms=OrderedDict({'H': MDANSE.Chemistry.ChemicalSystem" + ".Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name='H', symbol='H', bonds=" "[Atom(N)], groups=['backbone', 'peptide'], ghost=False, index=None, element='hydrogen', alternatives=['HN']), " - "'HA3': MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Residue" + "'HA3': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue" "(glycine), name='HA3', symbol='H', bonds=[Atom(CA)], groups=['sidechain'], ghost=False, " - "index=None, element='hydrogen', alternatives=['HA1']), 'O': MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE" - ".Chemistry.ChemicalEntity.Residue(glycine), name='O', symbol='O', bonds=[Atom(C)], groups=" + "index=None, element='hydrogen', alternatives=['HA1']), 'O': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE" + ".Chemistry.ChemicalSystem.Residue(glycine), name='O', symbol='O', bonds=[Atom(C)], groups=" "['backbone', 'peptide'], ghost=False, index=None, element='oxygen', alternatives=['OT1']), 'N': MDANSE." - "Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Residue(glycine), name=" + "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name=" "'N', symbol='N', bonds=[Atom(CA), Atom(H), Atom(-R)], groups=['backbone', 'peptide'], ghost=" - "False, index=None, element='nitrogen', alternatives=[]), 'CA': MDANSE.Chemistry.ChemicalEntity.Atom(parent=" - "MDANSE.Chemistry.ChemicalEntity.Residue(glycine), name='CA', symbol='C', bonds=[Atom(C), " + "False, index=None, element='nitrogen', alternatives=[]), 'CA': MDANSE.Chemistry.ChemicalSystem.Atom(parent=" + "MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name='CA', symbol='C', bonds=[Atom(C), " "Atom(HA2), Atom(HA3), Atom(N)], groups=['backbone'], ghost=False, index=None, element='carbon', alternatives=" - "[]), 'HA2': MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity." + "[]), 'HA2': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem." "Residue(glycine), name='HA2', symbol='H', bonds=[Atom(CA)], groups=['backbone'], ghost=False," - " index=None, element='hydrogen', alternatives=['HA']), 'C': MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE" - ".Chemistry.ChemicalEntity.Residue(glycine), name='C', symbol='C', bonds=[Atom(CA), Atom(O), " + " index=None, element='hydrogen', alternatives=['HA']), 'C': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE" + ".Chemistry.ChemicalSystem.Residue(glycine), name='C', symbol='C', bonds=[Atom(CA), Atom(O), " "Atom(+R)], groups=['backbone', 'peptide'], ghost=False, index=None, element='carbon', alternatives=[])}))", repr(residue), ) @@ -1153,7 +1153,7 @@ def test_dunder_repr(self): self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.Nucleotide(parent=None, name='5T1', resname='5T1'" ", code='5T1', variant=None, selected_variant=None, atoms=OrderedDict([(\"HO5'\", MDANSE." - "Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Nucleotide(5T1), name=" + "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Nucleotide(5T1), name=" "\"HO5'\", symbol='H', bonds=[Atom(O5')], groups=[], ghost=False, index=None, element='hydrogen', replaces=" "['OP1', 'OP2', 'P'], o5prime_connected=True, alternatives=[]))]))", repr(nucleotide), @@ -1162,7 +1162,7 @@ def test_dunder_repr(self): self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.Nucleotide(parent=None, name='5T1', resname='5T1'" ", code='5T1', variant=None, selected_variant=None, atoms=OrderedDict({\"HO5'\": MDANSE." - "Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Nucleotide(5T1), name=" + "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Nucleotide(5T1), name=" "\"HO5'\", symbol='H', bonds=[Atom(O5')], groups=[], ghost=False, index=None, element='hydrogen', replaces=" "['OP1', 'OP2', 'P'], o5prime_connected=True, alternatives=[])}))", repr(nucleotide), @@ -2105,7 +2105,7 @@ def test_dunder_repr(self): self.populate_protein() self.assertEqual( "MDANSE.MolecularDynamics.ChemicalEntity.Protein(parent=None, name='name', peptide_chains=" - "[MDANSE.MolecularDynamics.ChemicalEntity.PeptideChain(parent=MDANSE.Chemistry.ChemicalEntity." + "[MDANSE.MolecularDynamics.ChemicalEntity.PeptideChain(parent=MDANSE.Chemistry.ChemicalSystem." "Protein(name=name), name='name'", repr(self.protein)[:213], ) @@ -2347,12 +2347,12 @@ def test_dunder_repr(self): "MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem(parent=None, name='name', " "chemical_entities=[MDANSE.MolecularDynamics.ChemicalEntity.Molecule(parent=MDANSE.Chemistry." "ChemicalEntity.ChemicalSystem(name), name='name', atoms=OrderedDict([('OW', MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Molecule(name), name='OW', " + "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(name), name='OW', " "symbol='O', bonds=[Atom(HW1), Atom(HW2)], groups=[], ghost=False, index=0, element='oxygen', alternatives=" - "['O', 'OH2'])), ('HW2', MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry." + "['O', 'OH2'])), ('HW2', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry." "ChemicalEntity.Molecule(name), name='HW2', symbol='H', bonds=[Atom(OW)], groups=[], " - "ghost=False, index=1, element='hydrogen', alternatives=['H2'])), ('HW1', MDANSE.Chemistry.ChemicalEntity." - "Atom(parent=MDANSE.Chemistry.ChemicalEntity.Molecule(name), name='HW1', symbol='H', bonds=" + "ghost=False, index=1, element='hydrogen', alternatives=['H2'])), ('HW1', MDANSE.Chemistry.ChemicalSystem." + "Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(name), name='HW1', symbol='H', bonds=" "[Atom(OW)], groups=[], ghost=False, index=2, element='hydrogen', alternatives=['H1']))]), code='WAT')], " "configuration=None, number_of_atoms=3, total_number_of_atoms=3, bonds=[], atoms=None)", repr(self.system), @@ -2362,12 +2362,12 @@ def test_dunder_repr(self): "MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem(parent=None, name='name', " "chemical_entities=[MDANSE.MolecularDynamics.ChemicalEntity.Molecule(parent=MDANSE.Chemistry." "ChemicalEntity.ChemicalSystem(name), name='name', atoms=OrderedDict({'OW': MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalEntity.Molecule(name), name='OW', " + "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(name), name='OW', " "symbol='O', bonds=[Atom(HW1), Atom(HW2)], groups=[], ghost=False, index=0, element='oxygen', alternatives=" - "['O', 'OH2']), 'HW2': MDANSE.Chemistry.ChemicalEntity.Atom(parent=MDANSE.Chemistry." + "['O', 'OH2']), 'HW2': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry." "ChemicalEntity.Molecule(name), name='HW2', symbol='H', bonds=[Atom(OW)], groups=[], " - "ghost=False, index=1, element='hydrogen', alternatives=['H2']), 'HW1': MDANSE.Chemistry.ChemicalEntity." - "Atom(parent=MDANSE.Chemistry.ChemicalEntity.Molecule(name), name='HW1', symbol='H', bonds=" + "ghost=False, index=1, element='hydrogen', alternatives=['H2']), 'HW1': MDANSE.Chemistry.ChemicalSystem." + "Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(name), name='HW1', symbol='H', bonds=" "[Atom(OW)], groups=[], ghost=False, index=2, element='hydrogen', alternatives=['H1'])}), code='WAT')], " "configuration=None, number_of_atoms=3, total_number_of_atoms=3, bonds=[], atoms=None)", repr(self.system), @@ -2529,7 +2529,7 @@ def test_load_corrupt_file_inconsistent_atoms(self): with self.assertRaises(ce.CorruptedFileError) as e: self.system.load(file) self.assertEqual( - "Could not reconstruct from the HDF5 " + "Could not reconstruct from the HDF5 " "Trajectory because its constituent atoms recorded in the trajectory are different", str(e.exception)[:168], ) @@ -2552,7 +2552,7 @@ def test_load_corrupt_file_index_out_of_bounds(self): with self.assertRaises(ce.CorruptedFileError) as e: self.system.load(file) self.assertEqual( - "Could not reconstruct from the HDF5 " + "Could not reconstruct from the HDF5 " "Trajectory because one or more of its constituent atoms are missing", str(e.exception)[:154], ) @@ -2572,7 +2572,7 @@ def test_load_corrupt_file_missing_entity(self): with self.assertRaises(ce.CorruptedFileError) as e: self.system.load(file) self.assertEqual( - "Could not reconstruct from the HDF5 " + "Could not reconstruct from the HDF5 " "Trajectory because one of its constituent parts could not be found in the trajectory", str(e.exception)[:171], ) @@ -2599,7 +2599,7 @@ def test_load_corrupt_file_incorrect_arguments(self): with self.assertRaises(ce.CorruptedFileError) as e: self.system.load(file) self.assertEqual( - "Could not reconstruct from the HDF5 " + "Could not reconstruct from the HDF5 " "Trajectory because the data associated with it does not match the expected arguments", str(e.exception)[:170], ) @@ -2622,7 +2622,7 @@ def test_load_corrupt_file_ast_error_when_building(self): with self.assertRaises(ce.CorruptedFileError) as e: self.system.load(file) self.assertEqual( - "Could not reconstruct from the HDF5 " + "Could not reconstruct from the HDF5 " "Trajectory because the data associated with it is in an incorrect format.", str(e.exception)[:160], ) diff --git a/MDANSE/Tests/UnitTests/test_configuration.py b/MDANSE/Tests/UnitTests/test_configuration.py index 945bb3de5c..712304b198 100644 --- a/MDANSE/Tests/UnitTests/test_configuration.py +++ b/MDANSE/Tests/UnitTests/test_configuration.py @@ -17,7 +17,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalEntity import Atom, AtomCluster, ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import Atom, AtomCluster, ChemicalSystem from MDANSE.Mathematics.Transformation import Translation, Rotation from MDANSE.Mathematics.LinearAlgebra import Vector from MDANSE.MolecularDynamics.Configuration import ( diff --git a/MDANSE/Tests/UnitTests/test_trajectory.py b/MDANSE/Tests/UnitTests/test_trajectory.py index 5272969968..60ec1d5d40 100644 --- a/MDANSE/Tests/UnitTests/test_trajectory.py +++ b/MDANSE/Tests/UnitTests/test_trajectory.py @@ -16,7 +16,7 @@ import tempfile import unittest import numpy as np -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import Atom, ChemicalSystem from MDANSE.MolecularDynamics.Configuration import PeriodicRealConfiguration from MDANSE.MolecularDynamics.Trajectory import Trajectory, TrajectoryWriter from MDANSE.MolecularDynamics.UnitCell import UnitCell diff --git a/MDANSE/Tests/UnitTests/test_trajectory_utils.py b/MDANSE/Tests/UnitTests/test_trajectory_utils.py index 9aa70dea73..39a6333e3d 100644 --- a/MDANSE/Tests/UnitTests/test_trajectory_utils.py +++ b/MDANSE/Tests/UnitTests/test_trajectory_utils.py @@ -1,6 +1,6 @@ import unittest -from MDANSE.Chemistry.ChemicalEntity import Molecule, Protein, ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import Molecule, Protein, ChemicalSystem from MDANSE.MolecularDynamics.Configuration import RealConfiguration from MDANSE.MolecularDynamics.TrajectoryUtils import * From cdf548adc160d30526a455fabb190688368e45d5 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 26 Nov 2024 10:41:09 +0000 Subject: [PATCH 13/82] Simplify configuration writing --- MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py | 250 -- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 10 - .../Configurators/FieldFileConfigurator.py | 19 +- .../Configurators/XTDFileConfigurator.py | 53 +- MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 53 +- .../Src/MDANSE/Framework/Converters/CASTEP.py | 12 +- .../Src/MDANSE/Framework/Converters/CP2K.py | 16 +- MDANSE/Src/MDANSE/Framework/Converters/DCD.py | 4 +- .../MDANSE/Framework/Converters/DL_POLY.py | 11 +- .../MDANSE/Framework/Converters/Discover.py | 27 +- .../MDANSE/Framework/Converters/Forcite.py | 11 +- .../MDANSE/Framework/Converters/Gromacs.py | 4 +- .../Framework/Converters/ImprovedASE.py | 55 +- .../Src/MDANSE/Framework/Converters/LAMMPS.py | 178 +- .../MDANSE/Framework/Converters/MDAnalysis.py | 7 +- .../Src/MDANSE/Framework/Converters/VASP.py | 17 +- .../Jobs/CenterOfMassesTrajectory.py | 4 +- .../Framework/Jobs/CroppedTrajectory.py | 4 +- .../Jobs/GlobalMotionFilteredTrajectory.py | 6 +- .../MDANSE/Framework/Jobs/MoleculeFinder.py | 4 +- .../Framework/Jobs/RigidBodyTrajectory.py | 5 +- .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 4 +- .../Framework/Jobs/UnfoldedTrajectory.py | 4 +- .../MolecularDynamics/MockTrajectory.py | 10 +- .../MDANSE/MolecularDynamics/Trajectory.py | 3 +- .../UnitTests/molecules/test_chemistry.py | 1 - MDANSE/Tests/UnitTests/test_HDF5Trajectory.py | 9 +- .../Tests/UnitTests/test_chemical_entity.py | 2917 ----------------- .../Tests/UnitTests/test_mock_trajectory.py | 2 +- MDANSE/Tests/UnitTests/test_pdb_reader.py | 6 +- MDANSE/Tests/UnitTests/test_trajectory.py | 34 +- 31 files changed, 186 insertions(+), 3554 deletions(-) delete mode 100644 MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py delete mode 100644 MDANSE/Tests/UnitTests/test_chemical_entity.py diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py deleted file mode 100644 index 54e30b5f32..0000000000 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalEntity.py +++ /dev/null @@ -1,250 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -from __future__ import annotations -from typing import TYPE_CHECKING, List, Tuple -import copy - -import h5py -import numpy as np -from rdkit import Chem -from MDANSE.MLogging import LOG - -if TYPE_CHECKING: - from MDANSE.MolecularDynamics.Configuration import _Configuration - from MDANSE.MolecularDynamics.Trajectory import Trajectory - - -class BasicCluster: - - def __init__(self, index_list: List[int], **kwargs): - self._name = kwargs.get("name", "unknown") - self._atoms = index_list - - -class ChemicalSystem: - - def __init__(self, name: str = "", trajectory=None): - """ - - :param name: The name of the ChemicalSystem - :type name: str - """ - - self._name = name - self._trajectory = trajectory - - self._atom_types = [] - self._atom_indices = [] - self._labels = {} # arbitrary tag attached to atoms (e.g. residue name) - - self._bonds = [] - - self._clusters = {} - - self.rdkit_mol = Chem.RWMol() - - def __repr__(self): - contents = [] - for key, value in self.__dict__.items(): - if key == "rdkit_mol": - continue - contents.append(f'{key[1:] if key[0] == "_" else key}={repr(value)}') - - contents = ", ".join(contents) - return f"MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem({contents})" - - def __str__(self): - return f"ChemicalSystem {self._name} consisting of {len(self._atom_types)} atoms in {len(self._clusters)} molecules" - - def initialise_atoms(self, element_list: List[str]): - self._atom_indices = [ - self.add_atom(self._trajectory.get_atom_property(symbol, "atomic_number")) - for symbol in element_list - ] - self._atom_types = element_list - self._total_number_of_atoms = len(self._atom_indices) - - def add_atom(self, atm_num: int) -> int: - rdkit_atm = Chem.Atom(atm_num) - rdkit_atm.SetNumExplicitHs(0) - rdkit_atm.SetNoImplicit(True) - return self.rdkit_mol.AddAtom(rdkit_atm) - - def add_bonds(self, pair_list: List[Tuple[int]]): - self._bonds += pair_list - for pair in pair_list: - self.rdkit_mol.AddBond(pair[0], pair[1], Chem.rdchem.BondType.UNSPECIFIED) - - def add_clusters(self, group_list: List[List[int]]): - for group in group_list: - atom_list = [self._atom_types[index] for index in group] - unique_atoms, counts = np.unique(atom_list, return_counts=True) - name = " ".join( - [str(unique_atoms[n]) + str(counts[n]) for n in range(len(counts))] - ) - if name not in self._clusters: - self._clusters[name] = [] - self._clusters[name].append(group) - - def has_substructure_match(self, smarts: str) -> bool: - """Check if there is a substructure match. - - Parameters - ---------- - smarts : str - SMARTS string. - - Returns - ------- - bool - True if the there is a substructure match. - """ - return self.rdkit_mol.HasSubstructMatch(Chem.MolFromSmarts(smarts)) - - def get_substructure_matches( - self, smarts: str, maxmatches: int = 1000000 - ) -> set[int]: - """Get the indexes which match the smarts string. Note that - the default bond type in MDANSE is - Chem.rdchem.BondType.UNSPECIFIED. - - Parameters - ---------- - smarts : str - SMARTS string. - maxmatches : int - Maximum number of matches used in the GetSubstructMatches - rdkit method. - - Returns - ------- - set[int] - An set of matched atom indices. - """ - substruct_set = set() - matches = self.rdkit_mol.GetSubstructMatches( - Chem.MolFromSmarts(smarts), maxMatches=maxmatches - ) - for match in matches: - substruct_set.update(match) - return substruct_set - - @property - def atom_list(self) -> list[str]: - """List of all non-ghost atoms in the ChemicalSystem.""" - return self._atom_types - - @property - def configuration(self) -> _Configuration: - """The Configuration that this ChemicalSystem is associated with.""" - return self._configuration - - @configuration.setter - def configuration(self, configuration: _Configuration): - self._configuration = configuration - - def copy(self) -> "ChemicalSystem": - """ - Copies the instance of ChemicalSystem into a new, identical instance. - - :return: Copy of the ChemicalSystem instance - :rtype: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem - """ - cs = ChemicalSystem(self._name) - - for attribute_name, attribute_value in self.__dict__.items(): - if attribute_name in ["rdkit_mol", "_configuration"]: - continue - setattr(cs, attribute_name, copy.deepcopy(attribute_value)) - - if self._configuration is not None: - conf = self._configuration.clone(cs) - - cs._configuration = conf - - return cs - - def unique_molecules(self) -> List[str]: - """Returns the list of unique names in the chemical system""" - return list[self._clusters.keys()] - - def number_of_molecules(self, molecule_name: str) -> int: - """Returns the number of molecules with the given name in the system""" - return len(self._clusters[molecule_name]) - - @property - def number_of_atoms(self) -> int: - """The number of non-ghost atoms in the ChemicalSystem.""" - return self._total_number_of_atoms - - @property - def total_number_of_atoms(self) -> int: - """The number of all atoms in the ChemicalSystem, including ghost ones.""" - return self._total_number_of_atoms - - def serialize(self, h5_file: h5py.File) -> None: - """ - Serializes the contents of the ChemicalSystem object and stores all the data necessary to reconstruct it into - the provided HDF5 file. - - :param h5_file: The file into which the ChemicalSystem is saved - :type h5_file: h5py.File - - :return: None - """ - string_dt = h5py.special_dtype(vlen=str) - - grp = h5_file.create_group("/composition") - grp.attrs["name"] = self._name - - grp.create_dataset("atom_types", data=self._atom_types, dtype=string_dt) - grp.create_dataset("atom_indices", data=self._atom_indices) - - grp.create_dataset("bonds", data=np.array(self._bonds)) - - label_group = grp.create_group("labels") - for key, value in self._labels.items(): - label_group.create_dataset(key, data=value) - clusters_group = grp.create_group("clusters") - for key, value in self._clusters.items(): - clusters_group.create_dataset(key, data=value) - - def load(self, trajectory_instance: "Trajectory"): - - source = trajectory_instance.file - self._trajectory = trajectory_instance - self.rdkit_mol = Chem.RWMol() - - grp = source["/composition"] - self._name = grp.attrs["name"] - - atom_types = [binary.decode("utf-8") for binary in grp["atom_types"][:]] - self.initialise_atoms(atom_types) - old_indices = [int(tag) for tag in grp["atom_indices"][:]] - if not np.allclose(old_indices, self._atom_indices): - LOG.error("Atoms got re-indexed on loading the trajectory") - - self.add_bonds([[int(pair[0]), int(pair[1])] for pair in grp["bonds"][:]]) - - self._labels = {} - for label in grp["labels"].keys(): - self._labels[str(label)] = [int(tag) for tag in grp[f"labels/{str(label)}"]] - - for cluster in grp["clusters"].keys(): - self._clusters[str(cluster)] = [ - [int(x) for x in line] for line in grp[f"clusters/{cluster}"] - ] diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 54e30b5f32..1d0f600030 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -24,7 +24,6 @@ from MDANSE.MLogging import LOG if TYPE_CHECKING: - from MDANSE.MolecularDynamics.Configuration import _Configuration from MDANSE.MolecularDynamics.Trajectory import Trajectory @@ -148,15 +147,6 @@ def atom_list(self) -> list[str]: """List of all non-ghost atoms in the ChemicalSystem.""" return self._atom_types - @property - def configuration(self) -> _Configuration: - """The Configuration that this ChemicalSystem is associated with.""" - return self._configuration - - @configuration.setter - def configuration(self, configuration: _Configuration): - self._configuration = configuration - def copy(self) -> "ChemicalSystem": """ Copies the instance of ChemicalSystem into a new, identical instance. diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py index ed64eee807..ea7f4ea89e 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py @@ -138,28 +138,19 @@ def get_atom_charges(self) -> np.ndarray: charge_groups.append(np.array(num_molecules * list(charges))) return np.concatenate(charge_groups) - def build_chemical_system(self, chemicalSystem, aliases): - chemicalEntities = [] + def build_chemical_system(self, chemical_system, aliases): + element_list = [] + bonds = [] for db_name, nMolecules, atomic_contents, masses, _ in self["molecules"]: # Loops over the number of molecules of the current type. for i in range(nMolecules): # This list will contains the instances of the atoms of the molecule. - atoms = [] # Loops over the atom of the molecule. for j, (name, mass) in enumerate(zip(atomic_contents, masses)): # The atom is created. element = get_element_from_mapping( aliases, name, molecule=db_name, mass=mass ) - a = Atom(symbol=element, name="%s_%s_%s" % (db_name, name, j)) - atoms.append(a) - - if len(atoms) > 1: - ac = AtomCluster("{:s}".format(db_name), atoms) - chemicalEntities.append(ac) - else: - chemicalEntities.append(atoms[0]) - - for ce in chemicalEntities: - chemicalSystem.add_chemical_entity(ce) + element_list.append(element) + chemical_system.initialise_atoms(element_list) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index 96684a2604..2cb99ae9be 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -38,19 +38,21 @@ def __init__(self, name, **kwargs): super().__init__(name, **kwargs) self._atoms = None - self._chemicalSystem = None + self._chemical_system = None self._pbc = False self._cell = None + self._configuration = None + @property def clusters(self): return self._clusters @property def chemicalSystem(self): - return self._chemicalSystem + return self._chemical_system @property def pbc(self): @@ -126,6 +128,7 @@ def parse(self): self._nAtoms = len(self._atoms) bondsMapping = {} + self._bonds = [] comp = 0 for node in ROOT.iter("Bond"): @@ -138,53 +141,31 @@ def parse(self): atomsMapping[int(v)] for v in node.attrib["Connects"].split(",") ] idx1, idx2 = bondsMapping[idx] + self._bonds.append((idx1, idx2)) self._atoms[idx1]["bonded_to"].add(idx2) self._atoms[idx2]["bonded_to"].add(idx1) def build_chemical_system(self, aliases): - self._chemicalSystem = ChemicalSystem() + self._chemical_system = ChemicalSystem() coordinates = np.empty((self._nAtoms, 3), dtype=np.float64) - - graph = Graph() - - for idx, at in list(self._atoms.items()): - graph.add_node(name=idx, **at) - - for idx, at in list(self._atoms.items()): - for bat in at["bonded_to"]: - graph.add_link(idx, bat) - - clusters = graph.build_connected_components() - - for cluster in clusters: - bruteFormula = collections.defaultdict(lambda: 0) - - atoms = [] - for node in cluster: - symbol = node.element - name = node.atom_name - element = get_element_from_mapping(aliases, symbol, type=name) - at = Atom(symbol=element, name=name, xtdIndex=node.xtd_index) - at.index = node.index - coordinates[at.index] = node.xyz - bruteFormula[element] += 1 - atoms.append(at) - name = "".join(["%s%d" % (k, v) for k, v in sorted(bruteFormula.items())]) - ac = AtomCluster(name, atoms) - self._chemicalSystem.add_chemical_entity(ac) + element_list = [self._atoms[index]["element"] for index in range(self._nAtoms)] + self._chemical_system.initialise_atoms(element_list) + self._chemical_system.add_bonds(self._bonds) if self._pbc: boxConf = PeriodicBoxConfiguration( - self._chemicalSystem, coordinates, self._cell + self._chemical_system, coordinates, self._cell ) - realConf = boxConf.to_real_configuration() + real_conf = boxConf.to_real_configuration() else: coordinates *= measure(1.0, "ang").toval("nm") - realConf = RealConfiguration(self._chemicalSystem, coordinates, self._cell) + real_conf = RealConfiguration( + self._chemical_system, coordinates, self._cell + ) - realConf.fold_coordinates() - self._chemicalSystem.configuration = realConf + real_conf.fold_coordinates() + self._configuration = real_conf def get_atom_labels(self) -> list[AtomLabel]: """ diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index dd3d756d7d..47f0b199c5 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -126,7 +126,7 @@ def initialize(self): # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], - self._chemicalSystem, + self._chemical_system, self.numberOfSteps, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], @@ -185,14 +185,14 @@ def run_step(self, index): if self._initial_masses is not None: velocities = momenta / self._initial_masses.reshape((len(momenta), 1)) else: - velocities = momenta / np.array(self._chemicalSystem.masses).reshape( + velocities = momenta / np.array(self._chemical_system.masses).reshape( (len(momenta), 1) ) variables["velocities"] = velocities * measure(1.0, "ang/fs").toval("nm/ps") if self._isPeriodic: try: - realConf = PeriodicRealConfiguration( + real_conf = PeriodicRealConfiguration( self._trajectory.chemical_system, coords, unitCell, **variables ) except ValueError: @@ -202,10 +202,10 @@ def run_step(self, index): ) return index, None if self._configuration["fold"]["value"]: - realConf.fold_coordinates() + real_conf.fold_coordinates() else: try: - realConf = RealConfiguration( + real_conf = RealConfiguration( self._trajectory.chemical_system, coords, **variables ) except ValueError: @@ -215,11 +215,11 @@ def run_step(self, index): ) return index, None - self._trajectory.chemical_system.configuration = realConf - # A snapshot is created out of the current configuration. self._trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + real_conf, + time, + units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"}, ) try: @@ -305,42 +305,9 @@ def parse_first_step(self, mapping): LOG.warning("ASE converter could not read partial charges from file.") self._initial_charges = None - g = Graph() - - element_count = {} element_list = first_frame.get_chemical_symbols() self._nAtoms = len(element_list) - self._chemicalSystem = ChemicalSystem() - - for atnum, element in enumerate(element_list): - if element in element_count.keys(): - element_count[element] += 1 - else: - element_count[element] = 1 - g.add_node(atnum, element=element, atomName=f"{element}_{atnum+1}") - - for cluster in g.build_connected_components(): - if len(cluster) == 1: - node = cluster.pop() - try: - element = get_element_from_mapping(mapping, node.element) - obj = Atom(element, name=node.atomName) - except TypeError: - LOG.error("EXCEPTION in ASE loader") - LOG.error(f"node.element = {node.element}") - LOG.error(f"node.atomName = {node.atomName}") - LOG.error(f"rankToName = {self._rankToName}") - obj.index = node.name - else: - atList = [] - for atom in cluster: - element = get_element_from_mapping(mapping, atom.element) - at = Atom(symbol=element, name=atom.atomName) - atList.append(at) - c = collections.Counter([at.element for at in cluster]) - name = "".join(["{:s}{:d}".format(k, v) for k, v in sorted(c.items())]) - obj = AtomCluster(name, atList) - - self._chemicalSystem.add_chemical_entity(obj) + self._chemical_system = ChemicalSystem() + self._chemical_system.initialise_atoms(element_list) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py b/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py index 977a9ed9c7..b7a7290b59 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CASTEP.py @@ -87,13 +87,14 @@ def initialize(self): # Create a bound universe self._chemical_system = ChemicalSystem() + element_list = [] # Populate the universe with atoms based on how many of each atom is in the read trajectory for symbol, number in self._castepFile["atoms"]: - for i in range(number): + for _ in range(number): element = get_element_from_mapping(self._atomicAliases, symbol) - self._chemical_system.add_chemical_entity( - Atom(symbol=element, name="%s_%d" % (symbol, i)) - ) + element_list.append(element) + + self._chemical_system.initialise_atoms(element_list) # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( @@ -135,9 +136,8 @@ def run_step(self, index): if self.configuration["fold"]["value"]: conf.fold_coordinates() - self._trajectory.chemical_system.configuration = conf - self._trajectory.dump_configuration( + conf, time_step, units={ "time": "ps", diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py index 0a0d39d551..34c58379ca 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py @@ -194,12 +194,13 @@ def initialize(self): self.numberOfSteps = self._xyzFile["n_frames"] self._chemical_system = ChemicalSystem() + element_list = [] - for i, symbol in enumerate(self._xyzFile["atoms"]): + for _, symbol in enumerate(self._xyzFile["atoms"]): element = get_element_from_mapping(self._atomicAliases, symbol) - self._chemical_system.add_chemical_entity( - Atom(symbol=element, name="%s_%d" % (symbol, i + 1)) - ) + element_list.append(element) + + self._chemical_system.initialise_atoms(element_list) self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], @@ -236,19 +237,18 @@ def run_step(self, index): 1.0, iunit="ang/fs" ).toval("nm/ps") - realConf = PeriodicRealConfiguration( + real_conf = PeriodicRealConfiguration( self._trajectory.chemical_system, coords, unitcell, **variables ) if self._configuration["fold"]["value"]: - realConf.fold_coordinates() - - self._trajectory.chemical_system.configuration = realConf + real_conf.fold_coordinates() time = index * self._xyzFile["time_step"] * measure(1.0, iunit="fs").toval("ps") # A snapshot is created out of the current configuration. self._trajectory.dump_configuration( + real_conf, time, units={ "time": "ps", diff --git a/MDANSE/Src/MDANSE/Framework/Converters/DCD.py b/MDANSE/Src/MDANSE/Framework/Converters/DCD.py index 325bc934f3..a9ea71e138 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/DCD.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/DCD.py @@ -360,14 +360,12 @@ def run_step(self, index): if self.configuration["fold"]["value"]: conf.fold_coordinates() - self._trajectory._chemical_system.configuration = conf - # The current time. time = (index + 1) * self.configuration["time_step"]["value"] # Store a snapshot of the current configuration in the output trajectory. self._trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + conf, time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} ) return index, None diff --git a/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py b/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py index 66d7170c6d..38a06acfd8 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py @@ -180,13 +180,15 @@ def initialize(self): # The number of steps of the analysis. self.numberOfSteps = int(self._historyFile["n_frames"]) - self._chemicalSystem = ChemicalSystem() + self._chemical_system = ChemicalSystem() - self._fieldFile.build_chemical_system(self._chemicalSystem, self._atomicAliases) + self._fieldFile.build_chemical_system( + self._chemical_system, self._atomicAliases + ) self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], - self._chemicalSystem, + self._chemical_system, self.numberOfSteps, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], @@ -232,9 +234,8 @@ def run_step(self, index): if self._gradients is not None: conf["gradients"] = config[2] - self._trajectory.chemical_system.configuration = conf - self._trajectory.dump_configuration( + conf, time, units={ "time": "ps", diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Discover.py b/MDANSE/Src/MDANSE/Framework/Converters/Discover.py index 7ba1512431..4eda16850b 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/Discover.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/Discover.py @@ -299,7 +299,7 @@ def initialize(self): self._xtdfile.build_chemical_system(self._atomicAliases) - self._chemicalSystem = self._xtdfile.chemicalSystem + self._chemical_system = self._xtdfile.chemicalSystem self._hisfile = HisFile(self.configuration["his_file"]["filename"]) @@ -310,32 +310,32 @@ def initialize(self): variables["velocities"] = self._hisfile["initial_velocities"] if np.all(self._hisfile["initial_cell"] < 0.11): - self._chemicalSystem.configuration.is_periodic = False - realConf = RealConfiguration( - self._chemicalSystem, self._hisfile["initial_coordinates"], **variables + self._chemical_system.configuration.is_periodic = False + real_conf = RealConfiguration( + self._chemical_system, self._hisfile["initial_coordinates"], **variables ) - elif self._chemicalSystem.configuration.is_periodic: + elif self._chemical_system.configuration.is_periodic: unitCell = UnitCell(self._hisfile["initial_cell"]) - realConf = PeriodicRealConfiguration( - self._chemicalSystem, + real_conf = PeriodicRealConfiguration( + self._chemical_system, self._hisfile["initial_coordinates"], unitCell, **variables, ) else: - realConf = RealConfiguration( - self._chemicalSystem, self._hisfile["initial_coordinates"], **variables + real_conf = RealConfiguration( + self._chemical_system, self._hisfile["initial_coordinates"], **variables ) if self.configuration["fold"]["value"]: - realConf.fold_coordinates() + real_conf.fold_coordinates() - self._chemicalSystem.configuration = realConf + self._chemical_system.configuration = real_conf # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], - self._chemicalSystem, + self._chemical_system, self.numberOfSteps, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], @@ -365,9 +365,8 @@ def run_step(self, index): conf.fold_coordinates() - self._trajectory.chemical_system.configuration = conf - self._trajectory.dump_configuration( + conf, time, units={ "time": "ps", diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Forcite.py b/MDANSE/Src/MDANSE/Framework/Converters/Forcite.py index 7924da33d7..49296abf17 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/Forcite.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/Forcite.py @@ -325,7 +325,7 @@ def initialize(self): self._xtdfile.build_chemical_system(self._atomicAliases) - self._chemicalSystem = self._xtdfile.chemicalSystem + self._chemical_system = self._xtdfile.chemicalSystem self._trjfile = TrjFile(self.configuration["trj_file"]["filename"]) @@ -334,14 +334,14 @@ def initialize(self): if self._trjfile["velocities_written"]: self._velocities = np.zeros( - (self._chemicalSystem.number_of_atoms, 3), dtype=np.float64 + (self._chemical_system.number_of_atoms, 3), dtype=np.float64 ) else: self._velocities = None if self._trjfile["gradients_written"]: self._gradients = np.zeros( - (self._chemicalSystem.number_of_atoms, 3), dtype=np.float64 + (self._chemical_system.number_of_atoms, 3), dtype=np.float64 ) else: self._gradients = None @@ -349,7 +349,7 @@ def initialize(self): # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], - self._chemicalSystem, + self._chemical_system, self.numberOfSteps, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], @@ -370,7 +370,7 @@ def run_step(self, index): time, cell, xyz, velocities, gradients = self._trjfile.read_step(index) # If the universe is periodic set its shape with the current dimensions of the unit cell. - conf = self._trajectory.chemical_system.configuration + conf = self._xtdfile._configuration movableAtoms = self._trjfile["mvofst"] conf["coordinates"][movableAtoms, :] = xyz if conf.is_periodic: @@ -388,6 +388,7 @@ def run_step(self, index): conf["gradients"] = self._gradients self._trajectory.dump_configuration( + conf, time, units={ "time": "ps", diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py b/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py index 3813065566..a40f8b3638 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py @@ -173,12 +173,10 @@ def run_step(self, index): if self.configuration["fold"]["value"]: conf.fold_coordinates() - self._trajectory.chemical_system.configuration = conf - # The current time. time = times[0] - self._trajectory.dump_configuration(time) + self._trajectory.dump_configuration(conf, time) return index, None diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py index e1a798c7c9..9e9cfbd34d 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py @@ -111,7 +111,7 @@ def initialize(self): """ super().initialize() - self._chemicalSystem = None + self._chemical_system = None self._fractionalCoordinates = None self._nAtoms = None self._masses = None @@ -132,7 +132,7 @@ def initialize(self): # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], - self._chemicalSystem, + self._chemical_system, self.numberOfSteps, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], @@ -176,17 +176,16 @@ def run_step(self, index): conf = PeriodicBoxConfiguration( self._trajectory.chemical_system, coords, unitCell ) - realConf = conf.to_real_configuration() + real_conf = conf.to_real_configuration() else: - realConf = PeriodicRealConfiguration( + real_conf = PeriodicRealConfiguration( self._trajectory.chemical_system, coords, unitCell ) - - self._trajectory.chemical_system.configuration = realConf - # A snapshot is created out of the current configuration. self._trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + real_conf, + time, + units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"}, ) return index, None @@ -233,9 +232,6 @@ def extract_initial_information(self, ase_object): except: pass - g = Graph() - - element_count = {} if self.configuration["elements_from_mass"]["value"]: tolerance = self.configuration["mass_tolerance"]["value"] if self._masses is None: @@ -252,39 +248,10 @@ def extract_initial_information(self, ase_object): else: if self._nAtoms is None: self._nAtoms = len(element_list) - if self._chemicalSystem is None: - self._chemicalSystem = ChemicalSystem() - - for atnum, element in enumerate(element_list): - if element in element_count.keys(): - element_count[element] += 1 - else: - element_count[element] = 1 - g.add_node(atnum, element=element, atomName=f"{element}_{atnum+1}") - - for cluster in g.build_connected_components(): - if len(cluster) == 1: - node = cluster.pop() - try: - obj = Atom(node.element, name=node.atomName) - except TypeError: - LOG.error("EXCEPTION in ASE loader") - LOG.error(f"node.element = {node.element}") - LOG.error(f"node.atomName = {node.atomName}") - LOG.error(f"rankToName = {self._rankToName}") - obj.index = node.name - else: - atList = [] - for atom in cluster: - at = Atom(symbol=atom.element, name=atom.atomName) - atList.append(at) - c = collections.Counter([at.element for at in cluster]) - name = "".join( - ["{:s}{:d}".format(k, v) for k, v in sorted(c.items())] - ) - obj = AtomCluster(name, atList) - - self._chemicalSystem.add_chemical_entity(obj) + if self._chemical_system is None: + self._chemical_system = ChemicalSystem() + + self._chemical_system.initialise_atoms(element_list) def parse_optional_config(self): try: diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 94bc4d4f6e..85267bd353 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -141,6 +141,8 @@ def parse_first_step(self, aliases, config): comp = -1 + chemical_system = ChemicalSystem() + while True: line = self._file.readline() comp += 1 @@ -199,8 +201,8 @@ def parse_first_step(self, aliases, config): ) self._rankToName = {} + element_list = [] - g = Graph() self._itemsPosition["ATOMS"] = [comp + 1, comp + self._nAtoms + 1] for i in range(self._nAtoms): temp = self._file.readline().split() @@ -226,43 +228,17 @@ def parse_first_step(self, aliases, config): self._rankToName[i] = name else: self._rankToName[temp_index - 1] = name - g.add_node(idx, label=label, mass=mass, atomName=name) + element = get_element_from_mapping(aliases, label, mass) + element_list.append(element) + + chemical_system.initialise_atoms(element_list) if config["n_bonds"] is not None: + bonds = [] for idx1, idx2 in config["bonds"]: - g.add_link(idx1, idx2) - - chemicalSystem = ChemicalSystem() + bonds.append((idx1, idx2)) + chemical_system.add_bonds(bonds) - for cluster in g.build_connected_components(): - if len(cluster) == 1: - node = cluster.pop() - try: - element = get_element_from_mapping( - aliases, node.label, mass=node.mass - ) - obj = Atom(symbol=element, name=node.atomName) - except TypeError: - LOG.error("EXCEPTION in LAMMPS loader") - LOG.error(f"node.element = {node.element}") - LOG.error(f"node.atomName = {node.atomName}") - LOG.error(f"rankToName = {self._rankToName}") - obj.index = node.name - else: - atList = [] - for atom in cluster: - element = get_element_from_mapping( - aliases, atom.label, mass=atom.mass - ) - at = Atom(symbol=element, name=atom.atomName) - atList.append(at) - c = collections.Counter([at.label for at in cluster]) - name = "".join( - ["{:s}{:d}".format(k, v) for k, v in sorted(c.items())] - ) - obj = AtomCluster(name, atList) - - chemicalSystem.add_chemical_entity(obj) self._last = comp + self._nAtoms + 1 break @@ -271,7 +247,7 @@ def parse_first_step(self, aliases, config): self._nAtoms = int(self._file.readline()) comp += 1 continue - return chemicalSystem + return chemical_system def run_step(self, index): """Runs a single step of the job. @@ -377,22 +353,22 @@ def run_step(self, index): conf = PeriodicBoxConfiguration( self._trajectory.chemical_system, coords, unitCell ) - realConf = conf.to_real_configuration() + real_conf = conf.to_real_configuration() else: coords *= measure(1.0, self._length_unit).toval("nm") - realConf = PeriodicRealConfiguration( + real_conf = PeriodicRealConfiguration( self._trajectory.chemical_system, coords, unitCell ) if self._fold: # The whole configuration is folded in to the simulation box. - realConf.fold_coordinates() - - self._trajectory.chemical_system.configuration = realConf + real_conf.fold_coordinates() # A snapshot is created out of the current configuration. self._trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + real_conf, + time, + units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"}, ) if self._charge is not None: self._trajectory.write_charges( @@ -479,8 +455,9 @@ def parse_first_step(self, aliases, config): self._full_cell = full_cell self._rankToName = {} + element_list = [] + chemical_system = ChemicalSystem() - g = Graph() for i in range(self._nAtoms): idx = i ty = atom_types[i] - 1 @@ -488,43 +465,16 @@ def parse_first_step(self, aliases, config): mass = str(config["elements"][ty][1]) name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx) self._rankToName[idx] = name - g.add_node(idx, label=label, mass=mass, atomName=name) + element_list.append(get_element_from_mapping(aliases, label, mass)) + chemical_system.initialise_atoms(element_list) if config["n_bonds"] is not None: + bonds = [] for idx1, idx2 in config["bonds"]: - g.add_link(idx1, idx2) - - chemicalSystem = ChemicalSystem() - - for cluster in g.build_connected_components(): - if len(cluster) == 1: - node = cluster.pop() - try: - element = get_element_from_mapping( - aliases, node.label, mass=node.mass - ) - obj = Atom(symbol=element, name=node.atomName) - except TypeError: - LOG.error("EXCEPTION in LAMMPS loader") - LOG.error(f"node.element = {node.element}") - LOG.error(f"node.atomName = {node.atomName}") - LOG.error(f"rankToName = {self._rankToName}") - obj.index = node.name - else: - atList = [] - for atom in cluster: - element = get_element_from_mapping( - aliases, atom.label, mass=atom.mass - ) - at = Atom(symbol=element, name=atom.atomName) - atList.append(at) - c = collections.Counter([at.label for at in cluster]) - name = "".join(["{:s}{:d}".format(k, v) for k, v in sorted(c.items())]) - obj = AtomCluster(name, atList) - - chemicalSystem.add_chemical_entity(obj) + bonds.append((idx1, idx2)) + chemical_system.add_bonds(bonds) - return chemicalSystem + return chemical_system def run_step(self, index): """Runs a single step of the job. @@ -547,22 +497,22 @@ def run_step(self, index): conf = PeriodicBoxConfiguration( self._trajectory.chemical_system, positions, unitCell ) - realConf = conf.to_real_configuration() + real_conf = conf.to_real_configuration() else: positions *= measure(1.0, self._length_unit).toval("nm") - realConf = PeriodicRealConfiguration( + real_conf = PeriodicRealConfiguration( self._trajectory.chemical_system, positions, unitCell ) if self._fold: # The whole configuration is folded in to the simulation box. - realConf.fold_coordinates() - - self._trajectory.chemical_system.configuration = realConf + real_conf.fold_coordinates() # A snapshot is created out of the current configuration. self._trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + real_conf, + time, + units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"}, ) return index, 0 @@ -612,8 +562,9 @@ def parse_first_step(self, aliases, config): self._full_cell = full_cell self._rankToName = {} + chemical_system = ChemicalSystem() + element_list = [] - g = Graph() for i in range(self._nAtoms): idx = i ty = atom_types[i] - 1 @@ -621,43 +572,16 @@ def parse_first_step(self, aliases, config): mass = str(config["elements"][ty][1]) name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx) self._rankToName[idx] = name - g.add_node(idx, label=label, mass=mass, atomName=name) + element_list.append(get_element_from_mapping(aliases, label, mass)) + chemical_system.initialise_atoms(element_list) if config["n_bonds"] is not None: + bonds = [] for idx1, idx2 in config["bonds"]: - g.add_link(idx1, idx2) - - chemicalSystem = ChemicalSystem() + bonds.append((idx1, idx2)) + chemical_system.add_bonds(bonds) - for cluster in g.build_connected_components(): - if len(cluster) == 1: - node = cluster.pop() - try: - element = get_element_from_mapping( - aliases, node.label, mass=node.mass - ) - obj = Atom(symbol=element, name=node.atomName) - except TypeError: - LOG.error("EXCEPTION in LAMMPS loader") - LOG.error(f"node.element = {node.element}") - LOG.error(f"node.atomName = {node.atomName}") - LOG.error(f"rankToName = {self._rankToName}") - obj.index = node.name - else: - atList = [] - for atom in cluster: - element = get_element_from_mapping( - aliases, atom.label, mass=atom.mass - ) - at = Atom(symbol=element, name=atom.atomName) - atList.append(at) - c = collections.Counter([at.label for at in cluster]) - name = "".join(["{:s}{:d}".format(k, v) for k, v in sorted(c.items())]) - obj = AtomCluster(name, atList) - - chemicalSystem.add_chemical_entity(obj) - - return chemicalSystem + return chemical_system def run_step(self, index): """Runs a single step of the job. @@ -678,22 +602,22 @@ def run_step(self, index): conf = PeriodicBoxConfiguration( self._trajectory.chemical_system, positions, unitCell ) - realConf = conf.to_real_configuration() + real_conf = conf.to_real_configuration() else: positions *= measure(1.0, self._length_unit).toval("nm") - realConf = PeriodicRealConfiguration( + real_conf = PeriodicRealConfiguration( self._trajectory.chemical_system, positions, unitCell ) if self._fold: # The whole configuration is folded in to the simulation box. - realConf.fold_coordinates() - - self._trajectory.chemical_system.configuration = realConf + real_conf.fold_coordinates() # A snapshot is created out of the current configuration. self._trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + real_conf, + time, + units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"}, ) if self._charges_fixed is None: try: @@ -804,7 +728,7 @@ def initialize(self): self._reader = self.create_reader(self._lammps_format) self._reader.set_units(self._lammps_units) - self._chemicalSystem = self.parse_first_step(self._atomicAliases) + self._chemical_system = self.parse_first_step(self._atomicAliases) if self.numberOfSteps == 0: self.numberOfSteps = self._reader.get_time_steps( @@ -815,9 +739,9 @@ def initialize(self): np.array(self._lammpsConfig["charges"]) * self._reader._charge_conversion_factor ) - if len(charges_single_cell) < self._chemicalSystem.number_of_atoms: + if len(charges_single_cell) < self._chemical_system.number_of_atoms: charges = list(charges_single_cell) * int( - self._chemicalSystem.number_of_atoms // len(charges_single_cell) + self._chemical_system.number_of_atoms // len(charges_single_cell) ) else: charges = list(charges_single_cell) @@ -825,7 +749,7 @@ def initialize(self): # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], - self._chemicalSystem, + self._chemical_system, self.numberOfSteps, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], @@ -904,6 +828,6 @@ def finalize(self): def parse_first_step(self, aliases): self._reader.open_file(self.configuration["trajectory_file"]["value"]) - chemicalSystem = self._reader.parse_first_step(aliases, self._lammpsConfig) + chemical_system = self._reader.parse_first_step(aliases, self._lammpsConfig) self._reader.close() - return chemicalSystem + return chemical_system diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py index 2128578d5f..02428b3774 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py @@ -122,6 +122,7 @@ def initialize(self): self.numberOfSteps = len(self.u.trajectory) self._chemical_system = ChemicalSystem() + element_list = [] for at in self.u.atoms: kwargs = {} @@ -140,7 +141,8 @@ def initialize(self): if hasattr(at, arg): name = getattr(at, arg) break - self._chemical_system.add_chemical_entity(Atom(symbol=element, name=name)) + element_list.append(element) + self._chemical_system.initialise_atoms(element_list) kwargs = { "positions_dtype": self.configuration["output_files"]["dtype"], @@ -201,14 +203,13 @@ def run_step(self, index: int): if hasattr(self.u.trajectory.ts, "forces"): conf["gradients"] = self.u.trajectory.ts.forces - self._trajectory._chemical_system.configuration = conf - if float(self.configuration["time_step"]["value"]) == 0.0: time = index * self.u.trajectory.ts.dt else: time = index * float(self.configuration["time_step"]["value"]) self._trajectory.dump_configuration( + conf, time, units={ "time": "ps", diff --git a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py index ed179a6788..9caba20410 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py @@ -98,21 +98,21 @@ def initialize(self): # The number of steps of the analysis. self.numberOfSteps = int(self._xdatcarFile["n_frames"]) - self._chemicalSystem = ChemicalSystem() + self._chemical_system = ChemicalSystem() + element_list = [] for symbol, number in zip( self._xdatcarFile["atoms"], self._xdatcarFile["atom_numbers"] ): for i in range(number): element = get_element_from_mapping(self._atomicAliases, symbol) - self._chemicalSystem.add_chemical_entity( - Atom(symbol=element, name="{:s}_{:d}".format(symbol, i)) - ) + element_list.append(element_list) + self._chemical_system.initialise_atoms(element_list) # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], - self._chemicalSystem, + self._chemical_system, self.numberOfSteps, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], @@ -144,9 +144,6 @@ def run_step(self, index): # The real coordinates are folded then into the simulation box (-L/2,L/2). real_conf.fold_coordinates() - # Bind the configuration to the chemcial system - self._trajectory.chemical_system.configuration = real_conf - # Compute the actual time time = ( self._xdatcarFile["step_number"] @@ -156,7 +153,9 @@ def run_step(self, index): # Dump the configuration to the output trajectory self._trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + real_conf, + time, + units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"}, ) return index, None diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index 0e97f2668e..eaa1b35c40 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -135,12 +135,10 @@ def run_step(self, index): if self.configuration["fold"]["value"]: com_conf.fold_coordinates() - self._output_trajectory.chemical_system.configuration = com_conf - # The times corresponding to the running index. time = self.configuration["frames"]["time"][index] - self._output_trajectory.dump_configuration(time) + self._output_trajectory.dump_configuration(com_conf, time) return index, None diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py index ef7b2653a3..1d39ada070 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py @@ -105,15 +105,13 @@ def run_step(self, index): cloned_conf = conf.clone(self._output_trajectory.chemical_system) - self._output_trajectory.chemical_system.configuration = cloned_conf - time = self.configuration["frames"]["time"][index] charge = self.configuration["trajectory"]["instance"].charges(index)[ self._selected_indices ] - self._output_trajectory.dump_configuration(time) + self._output_trajectory.dump_configuration(cloned_conf, time) self._output_trajectory.write_charges(charge, index) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py index 279c77946f..b0cc366cf1 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py @@ -172,14 +172,14 @@ def run_step(self, index): new_configuration = RealConfiguration( self._output_trajectory.chemical_system, coords, None, **variables ) - self._output_trajectory.chemical_system.configuration = new_configuration - # The times corresponding to the running index. time = self.configuration["frames"]["time"][index] # Write the step. self._output_trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + new_configuration, + time, + units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"}, ) return index, rms diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/MoleculeFinder.py b/MDANSE/Src/MDANSE/Framework/Jobs/MoleculeFinder.py index 6ca566042d..d3a5d7f1e2 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/MoleculeFinder.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/MoleculeFinder.py @@ -151,14 +151,12 @@ def run_step(self, index): self._output_trajectory.chemical_system, coords, **variables ) - self._output_trajectory.chemical_system.configuration = com_conf - # The times corresponding to the running index. time = self.configuration["frames"]["time"][index] charge = self.configuration["trajectory"]["instance"].charges(index) - self._output_trajectory.dump_configuration(time) + self._output_trajectory.dump_configuration(com_conf, time) self._output_trajectory.write_charges(charge, index) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py index adf5138df2..9835059271 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py @@ -233,9 +233,10 @@ def finalize(self): Vector(*xyz) ) - self._output_trajectory._chemical_system.configuration = real_configuration self._output_trajectory.dump_configuration( - time, units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"} + real_configuration, + time, + units={"time": "ps", "unit_cell": "nm", "coordinates": "nm"}, ) outputFile = h5py.File(self.configuration["output_files"]["file"], "r+") diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index bd88979333..616da46f2c 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -214,8 +214,6 @@ def run_step(self, index): **variables, ) - self._output_trajectory.chemical_system.configuration = com_conf - new_charges = np.zeros(len(self._indices)) for number, at_index in enumerate(self._indices): try: @@ -227,7 +225,7 @@ def run_step(self, index): # The times corresponding to the running index. time = self.configuration["frames"]["time"][index] - self._output_trajectory.dump_configuration(time) + self._output_trajectory.dump_configuration(com_conf, time) self._output_trajectory.write_charges(new_charges, index) return index, None diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py index 673783b6f5..a9abb4765e 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py @@ -110,8 +110,6 @@ def run_step(self, index): cloned_conf = conf.clone(self._outputTraj.chemical_system) - self._outputTraj.chemical_system.configuration = cloned_conf - # The time corresponding to the running index. time = self.configuration["frames"]["time"][index] @@ -119,7 +117,7 @@ def run_step(self, index): self._selection_indices ] # Write the step. - self._outputTraj.dump_configuration(time) + self._outputTraj.dump_configuration(cloned_conf, time) self._outputTraj.write_charges(charge, index) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index bbf56b3f70..62b899706b 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -76,9 +76,9 @@ def __init__( self._variables = {} self._coordinates = None - self._chemicalSystem = ChemicalSystem("MockSystem") + self._chemical_system = ChemicalSystem("MockSystem") for atom in self._atom_types: - self._chemicalSystem.add_chemical_entity(Atom(symbol=atom)) + self._chemical_system.add_chemical_entity(Atom(symbol=atom)) def set_coordinates(self, coords: np.ndarray): """Sets the initial (equlibrium) positions of atoms from @@ -286,10 +286,10 @@ def configuration(self, frame: int) -> "_Configuration": if self._pbc: conf = PeriodicRealConfiguration( - self._chemicalSystem, coordinates, unit_cell, **variables + self._chemical_system, coordinates, unit_cell, **variables ) else: - conf = RealConfiguration(self._chemicalSystem, coordinates, **variables) + conf = RealConfiguration(self._chemical_system, coordinates, **variables) return conf @@ -520,7 +520,7 @@ def chemical_system(self): :return: the chemical system :rtype: MDANSE.Chemistry.ChemicalSystem.ChemicalSystem """ - return self._chemicalSystem + return self._chemical_system @property def file(self) -> str: diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 7b8c8c3548..7ccdb3f71c 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -564,7 +564,7 @@ def validate_charges(self): if variable_charge_dset is not None: del self._h5_file[variable_charge_dset.name] - def dump_configuration(self, time, units=None): + def dump_configuration(self, configuration, time, units=None): """Dump the chemical system configuration at a given time. :param time: the time @@ -579,7 +579,6 @@ def dump_configuration(self, time, units=None): f"The current index {self._current_index} is greater than the actual number of steps of the trajectory {self._n_steps}" ) - configuration = self._chemical_system.configuration if configuration is None: return diff --git a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py index 7778fe5ac9..3bf08df2ff 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py +++ b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py @@ -30,4 +30,3 @@ def test_molecule_finder(trajectory: HDFTrajectoryInputData): configuration = chem_system.configuration coordinates = configuration._variables["coordinates"] print(coordinates.shape) - diff --git a/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py b/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py index fcbcb78f56..32e4b1a79c 100644 --- a/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py +++ b/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py @@ -59,8 +59,7 @@ def sample_trajectory(chemical_system, sample_configuration): os.close(fdesc) writer = TrajectoryWriter(fname, chemical_system, n_steps=N_TIMESTEPS) for n, ts in enumerate(np.arange(N_TIMESTEPS)): - writer.chemical_system.configuration = sample_configuration - writer.dump_configuration(ts) + writer.dump_configuration(sample_configuration, ts) return fname @@ -73,8 +72,7 @@ def gzipped_trajectory(chemical_system, sample_configuration): fname, chemical_system, n_steps=N_TIMESTEPS, compression="gzip" ) for n, ts in enumerate(np.arange(N_TIMESTEPS)): - writer.chemical_system.configuration = sample_configuration - writer.dump_configuration(ts) + writer.dump_configuration(sample_configuration, ts) return fname @@ -87,8 +85,7 @@ def lzffed_trajectory(chemical_system, sample_configuration): fname, chemical_system, n_steps=N_TIMESTEPS, compression="lzf" ) for n, ts in enumerate(np.arange(N_TIMESTEPS)): - writer.chemical_system.configuration = sample_configuration - writer.dump_configuration(ts) + writer.dump_configuration(sample_configuration, ts) return fname diff --git a/MDANSE/Tests/UnitTests/test_chemical_entity.py b/MDANSE/Tests/UnitTests/test_chemical_entity.py deleted file mode 100644 index de4414f481..0000000000 --- a/MDANSE/Tests/UnitTests/test_chemical_entity.py +++ /dev/null @@ -1,2917 +0,0 @@ -# This file is part of MDANSE_GUI. -# -# MDANSE_GUI is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# -import collections -import pickle -from typing import Union -import unittest -import sys - -import numpy as np - -from MDANSE.Chemistry import MOLECULES_DATABASE, RESIDUES_DATABASE, NUCLEOTIDES_DATABASE -import MDANSE.Chemistry.ChemicalSystem as ce -from MDANSE.Mathematics.LinearAlgebra import Quaternion, Vector, Tensor -from MDANSE.Mathematics.Transformation import RotationTranslation - - -class TestAtom(unittest.TestCase): - def test_empty_instantiation(self): - atom = ce.Atom() - - self.assertEqual("H", atom.symbol) - self.assertEqual("H", atom.name) - self.assertEqual([], atom.bonds) - self.assertEqual([], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(None, atom.parent) - - def test_instantiation_overwriting_default_values(self): - bond = ce.Atom() - atom = ce.Atom( - symbol="C", - name="carbon12", - bonds=[bond], - groups=["backbone"], - ghost=True, - index=0, - parent=bond, - atomic_mass=12, - random="12345", - ) - - self.assertEqual("C", atom.symbol) - self.assertEqual("carbon12", atom.name) - self.assertEqual([bond], atom.bonds) - self.assertEqual(["backbone"], atom._groups) - self.assertEqual(True, atom.ghost) - self.assertEqual(0, atom.index) - self.assertEqual(bond, atom.parent) - self.assertEqual(12, atom.atomic_mass) - self.assertEqual("12345", atom.random) - - def test_instantiation_undefined_element(self): - with self.assertRaises(ce.UnknownAtomError): - ce.Atom(symbol="CC") - - def test_copy(self): - atom = ce.Atom() - copy = atom.copy() - self.assertEqual(repr(atom), repr(copy)) - - def test_pickling(self): - atom = ce.Atom() - pickled = pickle.dumps(atom) - unpickled = pickle.loads(pickled) - self.assertEqual(repr(atom), repr(unpickled)) - - def test_dunder_str(self): - atom = ce.Atom(name="Hydrogen") - self.assertEqual("Hydrogen", str(atom)) - - def test_dunder_repr(self): - atom = ce.Atom(name="Hydrogen", bonds=[ce.Atom(name="H5")]) - self.assertEqual( - "MDANSE.Chemistry.ChemicalSystem.Atom(parent=None, name='Hydrogen', symbol='H', " - "bonds=[Atom(H5)], groups=[], ghost=False, index=None, element='hydrogen')", - repr(atom), - ) - - def test_atom_list_ghost_true(self): - atom = ce.Atom(ghost=True) - atom_list = atom.atom_list - self.assertEqual([], atom_list) - - def test_atom_list_ghost_false(self): - atom = ce.Atom(ghost=False) - atom_list = atom.atom_list - self.assertEqual([atom], atom_list) - - def test_total_number_of_atoms(self): - atom = ce.Atom(ghost=False) - ghost = ce.Atom(ghost=True) - self.assertEqual(1, atom.total_number_of_atoms) - self.assertEqual(1, ghost.total_number_of_atoms) - - def test_number_of_atoms(self): - atom = ce.Atom(ghost=False) - ghost = ce.Atom(ghost=True) - - self.assertEqual(0, atom.number_of_atoms) - self.assertEqual(1, ghost.number_of_atoms) - - def test_bonds_setter(self): - atom = ce.Atom() - bond = ce.Atom(symbol="C") - atom.bonds = [bond] - self.assertEqual([bond], atom.bonds) - - def test_ghost_setter(self): - atom = ce.Atom(ghost=False) - atom.ghost = True - self.assertTrue(atom.ghost) - - def test_index_setter_index_not_set(self): - atom = ce.Atom() - atom.index = 0 - self.assertEqual(0, atom.index) - - def test_index_setter_index_set(self): - atom = ce.Atom(index=0) - atom.index = 1 - self.assertEqual(0, atom.index) - - def test_name_setter(self): - atom = ce.Atom(name="name") - atom.name = "Hydrogen" - self.assertEqual("Hydrogen", atom.name) - - def test_symbol_setter(self): - atom = ce.Atom(symbol="H") - atom.symbol = "C" - - self.assertEqual("C", atom.symbol) - with self.assertRaises(ce.UnknownAtomError): - atom.symbol = "CC" - - def test_build(self): - atom = ce.Atom.build(None, "H", "H1", "0", False) - self.assertEqual( - repr(ce.Atom(symbol="H", name="H1", ghost=False, index=0)), repr(atom) - ) - - def test_serialize(self): - atom = ce.Atom() - dictionary = {} - result = atom.serialize(dictionary) - - self.assertEqual(("atoms", 0), result) - self.assertEqual( - {"atoms": [[repr("H"), repr("H"), "None", "False"]]}, dictionary - ) - - -class TestAtomGroup(unittest.TestCase): - def setUp(self): - self.atom1 = ce.Atom(name="H1") - self.atom2 = ce.Atom(name="H2") - - self.system = ce.ChemicalSystem("name") - self.system.add_chemical_entity(self.atom1) - self.system.add_chemical_entity(self.atom2) - - self.group = ce.AtomGroup([self.atom1, self.atom2]) - - def test_instantiation_valid(self): - self.assertEqual("", self.group.name) - self.assertEqual(None, self.group.parent) - self.assertEqual([self.atom1, self.atom2], self.group._atoms) - self.assertEqual(self.system, self.group._chemical_system) - - def test_instantiation_invalid(self): - system2 = ce.ChemicalSystem("name") - system2.add_chemical_entity(self.atom2) - - with self.assertRaises(ce.ChemicalEntityError): - ce.AtomGroup([self.atom1, self.atom2]) - - def test_pickling(self): - pickled = pickle.dumps(self.group) - unpickled = pickle.loads(pickled) - - self.assertEqual("", unpickled.name) - self.assertEqual(None, unpickled.parent) - self.assertEqual(2, len(unpickled._atoms)) - self.assertEqual(repr(self.atom1), repr(unpickled._atoms[0])) - self.assertEqual(repr(self.atom2), repr(unpickled._atoms[1])) - self.assertEqual(repr(self.system), repr(unpickled._chemical_system)) - - def test_duner_repr(self): - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.AtomGroup(parent=None, name='', atoms=[MDANSE." - "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.ChemicalSystem(name), " - "name='H1', symbol='H', bonds=[], groups=[], ghost=False, index=0, element='hydrogen'), MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.ChemicalSystem(name), name='H2', " - "symbol='H', bonds=[], groups=[], ghost=False, index=1, element='hydrogen')], chemical_system=MDANSE.Chemistry." - "ChemicalEntity.ChemicalSystem(name))", - repr(self.group), - ) - - def test_dunder_str(self): - self.assertEqual("AtomGroup consisting of 2 atoms", str(self.group)) - - def test_atom_list(self): - self.atom2._ghost = True - self.assertEqual([self.atom1], self.group.atom_list) - - def test_copy(self): - self.assertEqual(None, self.group.copy()) - - def test_number_of_atoms(self): - self.atom2._ghost = True - self.assertEqual(1, self.group.number_of_atoms) - self.assertEqual(2, self.group.total_number_of_atoms) - - def test_root_chemical_system(self): - self.assertEqual(repr(self.system), repr(self.group.root_chemical_system)) - - def test_serialize(self): - dictionary = {} - result = self.group.serialize(dictionary) - - self.assertEqual(None, result) - self.assertDictEqual({}, dictionary) - - -class TestAtomCluster(unittest.TestCase): - def test_valid_instantiation_parentful(self): - atom1 = ce.Atom() - atom2 = ce.Atom() - cluster = ce.AtomCluster("Cluster1", [atom1, atom2]) - - self.assertEqual(None, cluster.parent) - self.assertEqual("Cluster1", cluster.name) - self.assertEqual(False, cluster._parentless) - self.assertEqual([atom1, atom2], cluster._atoms) - self.assertEqual(cluster, cluster._atoms[0].parent) - - def test_valid_instantiation_parentless(self): - atom1 = ce.Atom() - atom2 = ce.Atom() - cluster = ce.AtomCluster("Cluster1", [atom1, atom2], parentless=True) - - self.assertEqual(None, cluster.parent) - self.assertEqual("Cluster1", cluster.name) - self.assertEqual(True, cluster._parentless) - self.assertEqual([atom1, atom2], cluster._atoms) - self.assertEqual(None, cluster._atoms[0].parent) - - def test_pickling(self): - cluster = ce.AtomCluster("Cluster1", [ce.Atom(), ce.Atom()], parentless=True) - - pickled = pickle.dumps(cluster) - unpickled = pickle.loads(pickled) - - self.assertEqual(cluster.parent, unpickled.parent) - self.assertEqual(cluster.name, unpickled.name) - self.assertEqual(cluster._parentless, unpickled._parentless) - self.assertEqual(repr(cluster._atoms), repr(unpickled._atoms)) - - def test_dunder_getitem(self): - atom = ce.Atom() - cluster = ce.AtomCluster("Cluster1", [atom, ce.Atom()], parentless=True) - self.assertEqual(atom, cluster[0]) - - def test_dunder_repr(self): - cluster = ce.AtomCluster("Cluster1", [ce.Atom(), ce.Atom()], parentless=True) - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.AtomCluster(parent=None, name='Cluster1', " - "parentless=True, atoms=[MDANSE.Chemistry.ChemicalSystem.Atom(parent=None, name='H', " - "symbol='H', bonds=[], groups=[], ghost=False, index=None, element='hydrogen'), MDANSE.Chemistry.ChemicalSystem." - "Atom(parent=None, name='H', symbol='H', bonds=[], groups=[], ghost=False, index=None, element='hydrogen')])", - repr(cluster), - ) - - def test_dunder_str(self): - cluster = ce.AtomCluster("Cluster1", [ce.Atom(), ce.Atom()], parentless=True) - self.assertEqual("AtomCluster consisting of 2 atoms", str(cluster)) - - def test_atom_list(self): - atom = ce.Atom() - ghost = ce.Atom(ghost=True) - cluster = ce.AtomCluster("Cluster1", [atom, ghost], parentless=True) - self.assertEqual([atom], cluster.atom_list) - - def test_copy_parentful(self): - cluster = ce.AtomCluster("Cluster1", [ce.Atom(), ce.Atom()], parentless=False) - copy = cluster.copy() - self.assertEqual(repr(cluster), repr(copy)) - - def test_copy_parentless(self): - cluster = ce.AtomCluster("Cluster1", [ce.Atom(), ce.Atom()], parentless=True) - copy = cluster.copy() - self.assertEqual(repr(cluster), repr(copy)) - - def test_number_of_atoms(self): - cluster = ce.AtomCluster( - "Cluster1", [ce.Atom(), ce.Atom(ghost=True)], parentless=True - ) - self.assertEqual(1, cluster.number_of_atoms) - self.assertEqual(2, cluster.total_number_of_atoms) - - def test_reorder_atoms_exception(self): - cluster = ce.AtomCluster( - "Cluster1", [ce.Atom(symbol="H"), ce.Atom(symbol="C")], parentless=True - ) - with self.assertRaises(ce.InconsistentAtomNamesError): - cluster.reorder_atoms(["H", "H"]) - with self.assertRaises(ce.InconsistentAtomNamesError): - cluster.reorder_atoms(["C", "H", "H"]) - - def test_reorder_atoms_valid(self): - h = ce.Atom(symbol="H") - c = ce.Atom(symbol="C") - cluster = ce.AtomCluster("Cluster1", [h, c], parentless=True) - cluster.reorder_atoms(["C", "H"]) - - self.assertEqual([c, h], cluster._atoms) - - def test_build(self): - h5 = { - "atom_clusters": [[b"[0, 1]", repr("Cluster1").encode("UTF-8")]], - "atoms": [ - [repr("H").encode("UTF-8"), repr("H").encode("UTF-8"), b"0", b"False"], - [repr("H").encode("UTF-8"), repr("H").encode("UTF-8"), b"1", b"False"], - ], - } - ac = ce.AtomCluster.build(h5, [0, 1], "Cluster1") - cs = ce.ChemicalSystem() - cs.add_chemical_entity(ac) - - self.assertEqual(repr(cs.chemical_entities[0]), repr(ac)) - - def test_serialize_empty_dict(self): - cluster = ce.AtomCluster("Cluster1", [ce.Atom(), ce.Atom()], parentless=True) - dictionary = {} - result = cluster.serialize(dictionary) - - self.assertEqual(("atom_clusters", 0), result) - self.assertDictEqual( - { - "atom_clusters": [["[0, 1]", repr("Cluster1")]], - "atoms": [ - [repr("H"), repr("H"), "None", "False"], - [repr("H"), repr("H"), "None", "False"], - ], - }, - dictionary, - ) - - def test_serialize_nonempty_dict(self): - cluster = ce.AtomCluster("Cluster1", [ce.Atom(), ce.Atom()], parentless=True) - dictionary = {"atom_clusters": [[], [], []], "atoms": [[], [], []]} - result = cluster.serialize(dictionary) - - self.assertEqual(("atom_clusters", 3), result) - self.assertDictEqual( - { - "atom_clusters": [[], [], [], ["[3, 4]", repr("Cluster1")]], - "atoms": [ - [], - [], - [], - [repr("H"), repr("H"), "None", "False"], - [repr("H"), repr("H"), "None", "False"], - ], - }, - dictionary, - ) - - -class TestMolecule(unittest.TestCase): - def setUp(self): - self.molecule = ce.Molecule("WAT", "water") - - def compare_two_molecules(self, molecule: ce.Molecule): - self.assertEqual(None, molecule.parent) - self.assertEqual("water", molecule.name) - self.assertEqual("WAT", molecule.code) - - for name, reference_name in zip(molecule._atoms.keys(), ["OW", "HW2", "HW1"]): - self.assertEqual(reference_name, name) - - self.compare_atoms(molecule._atoms, molecule) - - def compare_atoms(self, atom_list, parent: ce.Molecule): - try: - atom = atom_list["OW"] - except TypeError: - atom = atom_list[0] - self.assertEqual("O", atom.symbol) - self.assertEqual("OW", atom.name) - self.assertEqual(2, len(atom.bonds)) - self.assertEqual(parent._atoms["HW1"], atom.bonds[0]) - self.assertEqual(parent._atoms["HW2"], atom.bonds[1]) - self.assertEqual([], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - try: - atom = atom_list["HW1"] - except TypeError: - atom = atom_list[2] - self.assertEqual("H", atom.symbol) - self.assertEqual("HW1", atom.name) - self.assertEqual(1, len(atom.bonds)) - self.assertEqual(parent._atoms["OW"], atom.bonds[0]) - self.assertEqual([], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - try: - atom = atom_list["HW2"] - except TypeError: - atom = atom_list[1] - self.assertEqual("H", atom.symbol) - self.assertEqual("HW2", atom.name) - self.assertEqual(1, len(atom.bonds)) - self.assertEqual(parent._atoms["OW"], atom.bonds[0]) - self.assertEqual([], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - def test_valid_molecule_instantiation(self): - self.compare_two_molecules(self.molecule) - - def test_unregistered_molecule_instantiation(self): - with self.assertRaises(ce.UnknownMoleculeError): - ce.Molecule("000000", "000000") - - def test_dunder_getitem(self): - self.assertEqual(self.molecule._atoms["OW"], self.molecule["OW"]) - - def test_pickling(self): - pickled = pickle.dumps(self.molecule) - unpickled = pickle.loads(pickled) - - self.compare_two_molecules(unpickled) - - def test_dunder_repr(self): - if sys.version_info.minor < 12: - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.Molecule(parent=None, name='water', " - "atoms=OrderedDict([('OW', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry." - "ChemicalEntity.Molecule(water), name='OW', symbol='O', bonds=[Atom(HW1), Atom(HW2)], " - "groups=[], ghost=False, index=None, element='oxygen', alternatives=['O', 'OH2'])), ('HW2', MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(water), name='HW2', " - "symbol='H', bonds=[Atom(OW)], groups=[], ghost=False, index=None, element='hydrogen', alternatives=['H2'])), " - "('HW1', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem." - "Molecule(water), name='HW1', symbol='H', bonds=[Atom(OW)], groups=[], ghost=False, index=None, element='hydrogen'" - ", alternatives=['H1']))]), code='WAT')", - repr(self.molecule), - ) - else: - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.Molecule(parent=None, name='water', " - "atoms=OrderedDict({'OW': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry." - "ChemicalEntity.Molecule(water), name='OW', symbol='O', bonds=[Atom(HW1), Atom(HW2)], " - "groups=[], ghost=False, index=None, element='oxygen', alternatives=['O', 'OH2']), 'HW2': MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(water), name='HW2', " - "symbol='H', bonds=[Atom(OW)], groups=[], ghost=False, index=None, element='hydrogen', alternatives=['H2']), " - "'HW1': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem." - "Molecule(water), name='HW1', symbol='H', bonds=[Atom(OW)], groups=[], ghost=False, index=None, element='hydrogen'" - ", alternatives=['H1'])}), code='WAT')", - repr(self.molecule), - ) - - def test_dunder_str(self): - self.assertEqual('Molecule of water (database code "WAT")', str(self.molecule)) - - def test_atom_list(self): - self.assertEqual(3, len(self.molecule.atom_list)) - self.compare_atoms(self.molecule.atom_list, self.molecule) - - def test_copy(self): - copy = self.molecule.copy() - self.compare_two_molecules(copy) - - def test_number_of_atoms(self): - self.assertEqual(3, self.molecule.number_of_atoms) - - def test_total_number_of_atoms(self): - self.assertEqual(3, self.molecule.total_number_of_atoms) - - def test_reorder_atoms_invalid_input(self): - with self.assertRaises(ce.InconsistentAtomNamesError): - self.molecule.reorder_atoms(["O", "H", "H"]) - - def test_reorder_atoms_valid_input(self): - self.molecule.reorder_atoms(["HW1", "HW2", "OW"]) - self.assertEqual("HW1", self.molecule.atom_list[0].name) - self.assertEqual("HW2", self.molecule.atom_list[1].name) - self.assertEqual("OW", self.molecule.atom_list[2].name) - - def test_build(self): - h5 = { - "molecules": [ - [ - b"[0, 1, 2]", - repr("WAT").encode("UTF-8"), - repr("water").encode("UTF-8"), - ] - ], - "atoms": [ - [ - repr("O").encode("UTF-8"), - repr("OW").encode("UTF-8"), - "None", - b"False", - ], - [ - repr("H").encode("UTF-8"), - repr("HW2").encode("UTF-8"), - "None", - b"False", - ], - [ - repr("H").encode("UTF-8"), - repr("HW1").encode("UTF-8"), - "None", - b"False", - ], - ], - } - m = ce.Molecule.build(h5, [0, 1, 2], "WAT", "water") - - self.assertEqual(repr(ce.Molecule("WAT", "water")), repr(m)) - - def test_serialize_from_empty_dict(self): - dictionary = {} - result = self.molecule.serialize(dictionary) - - self.assertEqual(("molecules", 0), result) - self.assertDictEqual( - { - "molecules": [["[0, 1, 2]", repr("WAT"), repr("water")]], - "atoms": [ - [repr("O"), repr("OW"), "None", "False"], - [repr("H"), repr("HW2"), "None", "False"], - [repr("H"), repr("HW1"), "None", "False"], - ], - }, - dictionary, - ) - - def test_serialize_from_nonempty_dict(self): - dictionary = {"atoms": [[], []], "molecules": [[], []]} - result = self.molecule.serialize(dictionary) - - self.assertEqual(("molecules", 2), result) - self.assertDictEqual( - { - "atoms": [ - [], - [], - [repr("O"), repr("OW"), "None", "False"], - [repr("H"), repr("HW2"), "None", "False"], - [repr("H"), repr("HW1"), "None", "False"], - ], - "molecules": [[], [], ["[2, 3, 4]", repr("WAT"), repr("water")]], - }, - dictionary, - ) - - -class TestResidue(unittest.TestCase): - def test_valid_residue_initialisation_without_variant(self): - residue = ce.Residue("GLY", "glycine", None) - - self.compare_base_residues(residue, True) - - def compare_base_residues(self, residue: ce.Residue, compare_atoms: bool): - self.assertEqual("glycine", residue.name) - self.assertEqual(None, residue.parent) - self.assertEqual("GLY", residue.code) - self.assertEqual(None, residue._variant) - self.assertEqual(None, residue._selected_variant) - if compare_atoms: - self.assertEqual(collections.OrderedDict(), residue._atoms) - - def test_valid_residue_initialisation_with_valid_variant(self): - residue = ce.Residue("GLY", "glycine", "CT1") - - self.assertEqual("glycine", residue.name) - self.assertEqual(None, residue.parent) - self.assertEqual("GLY", residue.code) - self.assertEqual("CT1", residue._variant) - self.assertDictEqual(RESIDUES_DATABASE["CT1"], residue._selected_variant) - self.assertEqual(collections.OrderedDict(), residue._atoms) - - def test_invalid_residue_initialisation(self): - with self.assertRaises(ce.UnknownResidueError): - ce.Residue("00000", "00000") - - def test_valid_residue_initialisation_with_nonexistent_variant(self): - with self.assertRaises(ce.InvalidVariantError): - ce.Residue("GLY", "glycine", "00000") - - def test_valid_residue_initialisation_with_invalid_variant(self): - with self.assertRaises(ce.InvalidVariantError): - ce.Residue("GLY", "glycine", "GLY") - - def test_set_atoms_valid(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - - self.assertEqual(7, len(residue._atoms)) - self.compare_atoms(residue._atoms, residue) - - def compare_atoms( - self, atom_list: Union[list, dict, ce.Residue], parent: ce.Residue - ): - try: - atom = atom_list["H"] - except TypeError: - atom = atom_list[0] - self.assertEqual("H", atom.symbol) - self.assertEqual("H", atom.name) - self.assertEqual(1, len(atom.bonds)) - self.assertEqual(parent._atoms["N"], atom.bonds[0]) - self.assertEqual(["backbone", "peptide"], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - try: - atom = atom_list["HA3"] - except TypeError: - atom = atom_list[1] - self.assertEqual("H", atom.symbol) - self.assertEqual("HA3", atom.name) - self.assertEqual(1, len(atom.bonds)) - self.assertEqual(parent._atoms["CA"], atom.bonds[0]) - self.assertEqual(["sidechain"], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - try: - atom = atom_list["O"] - except TypeError: - atom = atom_list[2] - self.assertEqual("O", atom.symbol) - self.assertEqual("O", atom.name) - self.assertEqual(1, len(atom.bonds)) - self.assertEqual(parent._atoms["C"], atom.bonds[0]) - self.assertEqual(["backbone", "peptide"], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - try: - atom = atom_list["N"] - except TypeError: - atom = atom_list[3] - self.assertEqual("N", atom.symbol) - self.assertEqual("N", atom.name) - self.assertEqual(3, len(atom.bonds)) - self.assertEqual(parent._atoms["CA"], atom.bonds[0]) - self.assertEqual(parent._atoms["H"], atom.bonds[1]) - self.assertEqual("-R", atom.bonds[2]) - self.assertEqual(["backbone", "peptide"], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - try: - atom = atom_list["CA"] - except TypeError: - atom = atom_list[4] - self.assertEqual("C", atom.symbol) - self.assertEqual("CA", atom.name) - self.assertEqual(4, len(atom.bonds)) - self.assertEqual(parent._atoms["C"], atom.bonds[0]) - self.assertEqual(parent._atoms["HA2"], atom.bonds[1]) - self.assertEqual(parent._atoms["HA3"], atom.bonds[2]) - self.assertEqual(parent._atoms["N"], atom.bonds[3]) - self.assertEqual(["backbone"], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - try: - atom = atom_list["HA2"] - except TypeError: - atom = atom_list[5] - self.assertEqual("H", atom.symbol) - self.assertEqual("HA2", atom.name) - self.assertEqual(1, len(atom.bonds)) - self.assertEqual(parent._atoms["CA"], atom.bonds[0]) - self.assertEqual(["backbone"], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - try: - atom = atom_list["C"] - except TypeError: - atom = atom_list[6] - self.assertEqual("C", atom.symbol) - self.assertEqual("C", atom.name) - self.assertEqual(3, len(atom.bonds)) - self.assertEqual(parent._atoms["CA"], atom.bonds[0]) - self.assertEqual(parent._atoms["O"], atom.bonds[1]) - self.assertEqual("+R", atom.bonds[2]) - self.assertEqual(["backbone", "peptide"], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(parent, atom.parent) - - def test_set_atoms_invalid(self): - residue = ce.Residue("GLY", "glycine", None) - with self.assertRaises(ce.InconsistentAtomNamesError): - residue.set_atoms([]) - - def test_set_atoms_variant(self): - residue = ce.Residue("GLY", "glycine", "CT1") - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C", "OXT"]) - selected_variant = RESIDUES_DATABASE["CT1"] - selected_variant["atoms"]["OXT"]["bonds"] = [residue._atoms["C"]] - - self.maxDiff = None - self.assertEqual("glycine", residue.name) - self.assertEqual(None, residue.parent) - self.assertEqual("GLY", residue.code) - self.assertEqual("CT1", residue._variant) - self.assertDictEqual(selected_variant, residue._selected_variant) - - self.compare_atoms(residue._atoms, residue) - - atom = residue._atoms["OXT"] - self.assertEqual("O", atom.symbol) - self.assertEqual("OXT", atom.name) - self.assertEqual(1, len(atom.bonds)) - self.assertEqual(residue._atoms["C"], atom.bonds[0]) - self.assertEqual(["backbone"], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(residue, atom.parent) - - def test_pickling(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - - pickled = pickle.dumps(residue) - unpickled = pickle.loads(pickled) - - self.compare_base_residues(unpickled, False) - self.compare_atoms(unpickled._atoms, unpickled) - - def test_dunder_getitem(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - self.compare_atoms(residue, residue) - - def test_dunder_repr(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - if sys.version_info.minor < 12: - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.Residue(parent=None, name='glycine', code='GLY', " - "variant=None, selected_variant=None, atoms=OrderedDict([('H', MDANSE.Chemistry.ChemicalSystem" - ".Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name='H', symbol='H', bonds=" - "[Atom(N)], groups=['backbone', 'peptide'], ghost=False, index=None, element='hydrogen', alternatives=['HN'])), " - "('HA3', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue" - "(glycine), name='HA3', symbol='H', bonds=[Atom(CA)], groups=['sidechain'], ghost=False, " - "index=None, element='hydrogen', alternatives=['HA1'])), ('O', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE" - ".Chemistry.ChemicalSystem.Residue(glycine), name='O', symbol='O', bonds=[Atom(C)], groups=" - "['backbone', 'peptide'], ghost=False, index=None, element='oxygen', alternatives=['OT1'])), ('N', MDANSE." - "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name=" - "'N', symbol='N', bonds=[Atom(CA), Atom(H), Atom(-R)], groups=['backbone', 'peptide'], ghost=" - "False, index=None, element='nitrogen', alternatives=[])), ('CA', MDANSE.Chemistry.ChemicalSystem.Atom(parent=" - "MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name='CA', symbol='C', bonds=[Atom(C), " - "Atom(HA2), Atom(HA3), Atom(N)], groups=['backbone'], ghost=False, index=None, element='carbon', alternatives=" - "[])), ('HA2', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem." - "Residue(glycine), name='HA2', symbol='H', bonds=[Atom(CA)], groups=['backbone'], ghost=False," - " index=None, element='hydrogen', alternatives=['HA'])), ('C', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE" - ".Chemistry.ChemicalSystem.Residue(glycine), name='C', symbol='C', bonds=[Atom(CA), Atom(O), " - "Atom(+R)], groups=['backbone', 'peptide'], ghost=False, index=None, element='carbon', alternatives=[]))]))", - repr(residue), - ) - else: - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.Residue(parent=None, name='glycine', code='GLY', " - "variant=None, selected_variant=None, atoms=OrderedDict({'H': MDANSE.Chemistry.ChemicalSystem" - ".Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name='H', symbol='H', bonds=" - "[Atom(N)], groups=['backbone', 'peptide'], ghost=False, index=None, element='hydrogen', alternatives=['HN']), " - "'HA3': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue" - "(glycine), name='HA3', symbol='H', bonds=[Atom(CA)], groups=['sidechain'], ghost=False, " - "index=None, element='hydrogen', alternatives=['HA1']), 'O': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE" - ".Chemistry.ChemicalSystem.Residue(glycine), name='O', symbol='O', bonds=[Atom(C)], groups=" - "['backbone', 'peptide'], ghost=False, index=None, element='oxygen', alternatives=['OT1']), 'N': MDANSE." - "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name=" - "'N', symbol='N', bonds=[Atom(CA), Atom(H), Atom(-R)], groups=['backbone', 'peptide'], ghost=" - "False, index=None, element='nitrogen', alternatives=[]), 'CA': MDANSE.Chemistry.ChemicalSystem.Atom(parent=" - "MDANSE.Chemistry.ChemicalSystem.Residue(glycine), name='CA', symbol='C', bonds=[Atom(C), " - "Atom(HA2), Atom(HA3), Atom(N)], groups=['backbone'], ghost=False, index=None, element='carbon', alternatives=" - "[]), 'HA2': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem." - "Residue(glycine), name='HA2', symbol='H', bonds=[Atom(CA)], groups=['backbone'], ghost=False," - " index=None, element='hydrogen', alternatives=['HA']), 'C': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE" - ".Chemistry.ChemicalSystem.Residue(glycine), name='C', symbol='C', bonds=[Atom(CA), Atom(O), " - "Atom(+R)], groups=['backbone', 'peptide'], ghost=False, index=None, element='carbon', alternatives=[])}))", - repr(residue), - ) - - def test_dunder_str(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - self.assertEqual( - 'Amino acid Residue glycine (database code "GLY")', str(residue) - ) - - def test_atom_list(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - self.compare_atoms(residue.atom_list, residue) - - def test_number_of_atoms(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - self.assertEqual(7, residue.number_of_atoms) - self.assertEqual(7, residue.total_number_of_atoms) - - def test_copy(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - copy = residue.copy() - - self.compare_atoms(copy, copy) - - def test_build(self): - h5 = { - "residues": [ - [ - b"[0, 1, 2, 3, 4, 5, 6]", - repr("GLY").encode("UTF-8"), - repr("glycine").encode("UTF-8"), - b"None", - ] - ], - "atoms": [ - [repr("H").encode("UTF-8"), repr("H").encode("UTF-8"), b"False"], - [repr("H").encode("UTF-8"), repr("HA3").encode("UTF-8"), b"False"], - [repr("O").encode("UTF-8"), repr("O").encode("UTF-8"), b"False"], - [repr("N").encode("UTF-8"), repr("N").encode("UTF-8"), b"False"], - [repr("C").encode("UTF-8"), repr("CA").encode("UTF-8"), b"False"], - [repr("H").encode("UTF-8"), repr("HA2").encode("UTF-8"), b"False"], - [repr("C").encode("UTF-8"), repr("C").encode("UTF-8"), b"False"], - ], - } - r = ce.Residue.build(h5, [0, 1, 2, 3, 4, 5, 6], "GLY", "glycine", None) - - expected = ce.Residue("GLY", "glycine", None) - expected.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - - self.assertEqual(repr(expected), repr(r)) - - def test_serialize_empty_dict(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - dictionary = {} - result = residue.serialize(dictionary) - - self.maxDiff = None - self.assertEqual(("residues", 0), result) - self.assertDictEqual( - { - "residues": [ - ["[0, 1, 2, 3, 4, 5, 6]", repr("GLY"), repr("glycine"), "None"] - ], - "atoms": [ - [repr("H"), repr("H"), "None", "False"], - [repr("H"), repr("HA3"), "None", "False"], - [repr("O"), repr("O"), "None", "False"], - [repr("N"), repr("N"), "None", "False"], - [repr("C"), repr("CA"), "None", "False"], - [repr("H"), repr("HA2"), "None", "False"], - [repr("C"), repr("C"), "None", "False"], - ], - }, - dictionary, - ) - - def test_serialize_nonempty_dict(self): - residue = ce.Residue("GLY", "glycine", None) - residue.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C"]) - dictionary = {"atoms": [[], [], []], "residues": [[], [], []]} - result = residue.serialize(dictionary) - - self.maxDiff = None - self.assertEqual(("residues", 3), result) - self.assertDictEqual( - { - "residues": [ - [], - [], - [], - ["[3, 4, 5, 6, 7, 8, 9]", repr("GLY"), repr("glycine"), "None"], - ], - "atoms": [ - [], - [], - [], - [repr("H"), repr("H"), "None", "False"], - [repr("H"), repr("HA3"), "None", "False"], - [repr("O"), repr("O"), "None", "False"], - [repr("N"), repr("N"), "None", "False"], - [repr("C"), repr("CA"), "None", "False"], - [repr("H"), repr("HA2"), "None", "False"], - [repr("C"), repr("C"), "None", "False"], - ], - }, - dictionary, - ) - - -class TestNucleotide(unittest.TestCase): - def test_valid_residue_initialisation_without_variant(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - - self.compare_base_residues(nucleotide, True) - - def compare_base_residues(self, nucleotide: ce.Nucleotide, compare_atoms: bool): - self.assertEqual("5T1", nucleotide.name) - self.assertEqual(None, nucleotide.parent) - self.assertEqual("5T1", nucleotide.code) - self.assertEqual(None, nucleotide._variant) - self.assertEqual(None, nucleotide._selected_variant) - if compare_atoms: - self.assertEqual(collections.OrderedDict(), nucleotide._atoms) - - def test_valid_residue_initialisation_with_valid_variant(self): - nucleotide = ce.Nucleotide("5T1", "5T1", "3T1") - - self.assertEqual("5T1", nucleotide.name) - self.assertEqual(None, nucleotide.parent) - self.assertEqual("5T1", nucleotide.code) - self.assertEqual("3T1", nucleotide._variant) - self.assertDictEqual(NUCLEOTIDES_DATABASE["3T1"], nucleotide._selected_variant) - self.assertEqual(collections.OrderedDict(), nucleotide._atoms) - - def test_invalid_residue_initialisation(self): - with self.assertRaises(ce.UnknownResidueError): - ce.Nucleotide("00000", "00000") - - def test_valid_residue_initialisation_with_nonexistent_variant(self): - with self.assertRaises(ce.InvalidVariantError): - ce.Nucleotide("5T1", "5T1", "00000") - - def test_valid_residue_initialisation_with_invalid_variant(self): - with self.assertRaises(ce.InvalidVariantError): - ce.Nucleotide("5T1", "5T1", "A") - - def test_set_atoms_none(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - - self.compare_atoms_in_5t1(nucleotide._atoms, nucleotide) - - def compare_atoms_in_5t1( - self, atom_list: Union[dict, ce.Nucleotide, list], nucleotide: ce.Nucleotide - ): - try: - atom = atom_list["HO5'"] - except TypeError: - atom = atom_list[0] - self.assertEqual("H", atom.symbol) - self.assertEqual("HO5'", atom.name) - self.assertEqual(1, len(atom.bonds)) - self.assertEqual("O5'", atom.bonds[0]) - self.assertEqual([], atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(nucleotide, atom.parent) - - def test_set_atoms_variant(self): - nucleotide = ce.Nucleotide("A", "adenine", "5T1") - names = [ - "C3'", - "C1'", - "C5'", - "H2'", - "H5'", - "H3'", - "O4'", - "C8", - "C2", - "H1'", - "C6", - "C5", - "C4", - "H5''", - "HO2'", - "N9", - "C4'", - "C2'", - "O2'", - "N1", - "N3", - "N6", - "N7", - "H4'", - "H8", - "H2", - "O5'", - "H61", - "H62", - "O3'", - "HO5'", - ] - nucleotide.set_atoms(names) - - symbols = [ - "C", - "C", - "C", - "H", - "H", - "H", - "O", - "C", - "C", - "H", - "C", - "C", - "C", - "H", - "H", - "N", - "C", - "C", - "O", - "N", - "N", - "N", - "N", - "H", - "H", - "H", - "O", - "H", - "H", - "O", - "H", - ] - bond_atoms = [ - ["C2'", "C4'", "H3'", "O3'"], - ["C2'", "H1'", "N9", "O4'"], - ["C4'", "H5'", "H5''", "O5'"], - ["C2'"], - ["C5'"], - ["C3'"], - ["C1'", "C3'"], - ["H8", "N7", "N9"], - ["N1", "N3", "H2"], - ["C1'"], - ["C5", "N1", "N6"], - ["C4", "C6", "N7"], - ["C5", "N3", "N9"], - ["C5'"], - ["O2'"], - ["C1'", "C4", "C8"], - ["C3'", "C5'", "H4'", "O4'"], - ["C1'", "C3'", "H2'", "O2'"], - ["C2'", "HO2'"], - ["C2", "C6"], - ["C2", "C4"], - ["C6", "H61", "H62"], - ["C5", "C8"], - ["C4'"], - ["C8"], - ["C2"], - ["C5'"], - ["N6"], - ["N6"], - ["C3'", "+R"], - ["O5'"], - ] - groups = ( - [["sugar"]] * 7 - + [["base"], ["base"], ["sugar"]] - + [["base"]] * 3 - + [["sugar"], ["sugar"], ["base"]] - + [["sugar"]] * 3 - + [["base"]] * 4 - + [ - ["sugar"], - ["base"], - ["base"], - ["phosphate"], - ["base"], - ["base"], - ["phosphate"], - ] - ) - - for atom, symbol, name, bonds, group in zip( - nucleotide._atoms.values(), symbols, names, bond_atoms, groups - ): - self.assertEqual(symbol, atom.symbol) - self.assertEqual(name, atom.name) - self.assertEqual(len(bonds), len(atom.bonds)) - for i, bond in enumerate(bonds): - if bond[0] != "+": - self.assertEqual(nucleotide._atoms[bond], atom.bonds[i]) - else: - self.assertEqual(bond, atom.bonds[i]) - self.assertEqual(group, atom._groups) - self.assertEqual(False, atom.ghost) - self.assertEqual(None, atom.index) - self.assertEqual(nucleotide, atom.parent) - - def test_set_atoms_invalid_input(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - with self.assertRaises(ce.InconsistentAtomNamesError): - nucleotide.set_atoms(["HO5"]) - - def test_dunder_getitem(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - self.compare_atoms_in_5t1(nucleotide, nucleotide) - - def test_pickling(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - - pickled = pickle.dumps(nucleotide) - unpickled = pickle.loads(pickled) - - self.compare_base_residues(unpickled, False) - self.compare_atoms_in_5t1(unpickled._atoms, unpickled) - - def test_dunder_repr(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - - if sys.version_info.minor < 12: - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.Nucleotide(parent=None, name='5T1', resname='5T1'" - ", code='5T1', variant=None, selected_variant=None, atoms=OrderedDict([(\"HO5'\", MDANSE." - "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Nucleotide(5T1), name=" - "\"HO5'\", symbol='H', bonds=[Atom(O5')], groups=[], ghost=False, index=None, element='hydrogen', replaces=" - "['OP1', 'OP2', 'P'], o5prime_connected=True, alternatives=[]))]))", - repr(nucleotide), - ) - else: - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.Nucleotide(parent=None, name='5T1', resname='5T1'" - ", code='5T1', variant=None, selected_variant=None, atoms=OrderedDict({\"HO5'\": MDANSE." - "Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Nucleotide(5T1), name=" - "\"HO5'\", symbol='H', bonds=[Atom(O5')], groups=[], ghost=False, index=None, element='hydrogen', replaces=" - "['OP1', 'OP2', 'P'], o5prime_connected=True, alternatives=[])}))", - repr(nucleotide), - ) - - def test_dunder_str(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - self.assertEqual('Nucleotide 5T1 (database code "5T1")', str(nucleotide)) - - def test_copy(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - copy = nucleotide.copy() - - self.compare_base_residues(copy, False) - self.compare_atoms_in_5t1(copy._atoms, copy) - - def test_atom_list(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - self.compare_atoms_in_5t1(nucleotide.atom_list, nucleotide) - - def test_number_of_atoms(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - self.assertEqual(1, nucleotide.number_of_atoms) - self.assertEqual(1, nucleotide.total_number_of_atoms) - - def test_build(self): - h5 = { - "nucleotides": [ - [ - b"[0]", - repr("5T1").encode("UTF-8"), - repr("5T1").encode("UTF-8"), - b"None", - ] - ], - "atoms": [ - [repr("H").encode("UTF-8"), repr("HO5'").encode("UTF-8"), b"False"] - ], - } - n = ce.Nucleotide.build(h5, [0], "5T1", "5T1", None) - - expected = ce.Nucleotide("5T1", "5T1", None) - expected.set_atoms(["HO5'"]) - - self.assertEqual(repr(expected), repr(n)) - - def test_serialize_empty_dict(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - dictionary = {} - result = nucleotide.serialize(dictionary) - - self.assertEqual(("nucleotides", 0), result) - self.assertDictEqual( - { - "nucleotides": [["[0]", repr("5T1"), repr("5T1"), "None"]], - "atoms": [[repr("H"), repr("HO5'"), "None", "False"]], - }, - dictionary, - ) - - def test_serialize_nonempty_dict(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - dictionary = {"atoms": [[], [], []], "nucleotides": [[], [], []]} - result = nucleotide.serialize(dictionary) - - self.assertEqual(("nucleotides", 3), result) - self.assertDictEqual( - { - "nucleotides": [[], [], [], ["[3]", repr("5T1"), repr("5T1"), "None"]], - "atoms": [[], [], [], [repr("H"), repr("HO5'"), "None", "False"]], - }, - dictionary, - ) - - -class TestNucleotideChain(unittest.TestCase): - def setUp(self): - self.chain = ce.NucleotideChain("name") - - def test_instantiation(self): - self.assertEqual("name", self.chain.name) - self.assertEqual(None, self.chain.parent) - self.assertEqual([], self.chain._nucleotides) - - def test_set_nucleotides(self): - n1, n2 = self.prepare_nucleotides() - - self.chain.set_nucleotides([n1, n2]) - - self.assertEqual(2, len(self.chain._nucleotides)) - self.assertEqual(self.chain, self.chain._nucleotides[0].parent) - self.assertEqual(self.chain, self.chain._nucleotides[1].parent) - - self.assertEqual([n1, n2], self.chain._nucleotides) - self.assertEqual(n2["P"], n1["O3'"].bonds[1]) - self.assertEqual(n1["O3'"], n2["P"].bonds[3]) - - @staticmethod - def prepare_nucleotides(): - names5 = [ - "C3'", - "C1'", - "C5'", - "H2'", - "H5'", - "H3'", - "O4'", - "C8", - "C2", - "H1'", - "C6", - "C5", - "C4", - "H5''", - "HO2'", - "N9", - "C4'", - "C2'", - "O2'", - "N1", - "N3", - "N6", - "N7", - "H4'", - "H8", - "H2", - "O5'", - "H61", - "H62", - "O3'", - "HO5'", - ] - n1 = ce.Nucleotide("A", "adenine", "5T1") - n1.set_atoms(names5) - - names3 = [ - "C3'", - "C1'", - "C5'", - "H2'", - "H5'", - "H3'", - "O4'", - "C8", - "C2", - "H1'", - "C6", - "C5", - "C4", - "H5''", - "HO2'", - "N9", - "C4'", - "C2'", - "O2'", - "N1", - "N3", - "N6", - "N7", - "H4'", - "H8", - "H2", - "O5'", - "H61", - "H62", - "O3'", - "HO3'", - "OP1", - "OP2", - "P", - ] - n2 = ce.Nucleotide("A", "adenine", "3T1") - n2.set_atoms(names3) - - return n1, n2 - - def test_set_nucleotides_no_atoms_on_5prime_oxygen(self): - n1, n2 = self.prepare_nucleotides() - - with self.assertRaises(ce.InvalidNucleotideChainError) as e: - self.chain.set_nucleotides([n2, n1]) - self.assertEqual( - "The first nucleotide in the chain must contain an atom that is connected to the 5' terminal" - " oxygen (O5').", - str(e.exception)[:105], - ) - - def test_set_nucleotides_first_no_5prime_oxygen(self): - nucleotide = ce.Nucleotide("5T1", "5T1", None) - nucleotide.set_atoms(["HO5'"]) - - with self.assertRaises(ce.InvalidNucleotideChainError) as e: - self.chain.set_nucleotides([nucleotide, nucleotide]) - self.assertEqual( - "The first nucleotide in the chain must contain 5' terminal oxygen atom (O5').", - str(e.exception)[:77], - ) - - def test_set_nucleotides_last_no_ho3prime(self): - names5 = [ - "C3'", - "C1'", - "C5'", - "H2'", - "H5'", - "H3'", - "O4'", - "C8", - "C2", - "H1'", - "C6", - "C5", - "C4", - "H5''", - "HO2'", - "N9", - "C4'", - "C2'", - "O2'", - "N1", - "N3", - "N6", - "N7", - "H4'", - "H8", - "H2", - "O5'", - "H61", - "H62", - "O3'", - "HO5'", - ] - n1 = ce.Nucleotide("A", "adenine", "5T1") - n1.set_atoms(names5) - n2 = ce.Nucleotide("5T1", "5T1", None) - - with self.assertRaises(ce.InvalidNucleotideChainError) as e: - self.chain.set_nucleotides([n1, n2]) - self.assertEqual( - "The last nucleotide in the chain must contain an atom that is connected to the 3' terminal" - " oxygen (O3').", - str(e.exception)[:104], - ) - - def test_set_nucleotides_last_no_o3prime(self): - names5 = [ - "C3'", - "C1'", - "C5'", - "H2'", - "H5'", - "H3'", - "O4'", - "C8", - "C2", - "H1'", - "C6", - "C5", - "C4", - "H5''", - "HO2'", - "N9", - "C4'", - "C2'", - "O2'", - "N1", - "N3", - "N6", - "N7", - "H4'", - "H8", - "H2", - "O5'", - "H61", - "H62", - "O3'", - "HO5'", - ] - n1 = ce.Nucleotide("A", "adenine", "5T1") - n1.set_atoms(names5) - n2 = ce.Nucleotide("3T1", "3T1", None) - n2.set_atoms(["HO3'"]) - - with self.assertRaises(ce.InvalidNucleotideChainError) as e: - self.chain.set_nucleotides([n1, n2]) - self.assertEqual( - "The last nucleotide in the chain must contain 3' terminal oxygen atom (O3').", - str(e.exception)[:76], - ) - - def test_dunder_getitem(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - self.assertEqual(n1, self.chain[0]) - self.assertEqual(n2, self.chain[1]) - - def test_pickling(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - pickled = pickle.dumps(self.chain) - unpickled = pickle.loads(pickled) - - self.assertEqual("name", unpickled.name) - self.assertEqual(None, unpickled.parent) - - self.assertEqual(2, len(unpickled._nucleotides)) - self.assertEqual(unpickled[1]["P"], unpickled[0]["O3'"].bonds[1]) - self.assertEqual(unpickled[0]["O3'"], unpickled[1]["P"].bonds[3]) - - def test_dunder_str(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - self.assertEqual("NucleotideChain of 2 nucleotides", str(self.chain)) - - def test_dunder_repr(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - self.maxDiff = None - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.NucleotideChain(parent=None, name='name', " - "nucleotides=[MDANSE.MolecularDynamics.ChemicalEntity.Nucleotide(parent=MDANSE.Chemistry." - "ChemicalEntity.NucleotideChain(name=name), name='adenine', resname='A', code='A', " - "variant='5T1', selected_variant={'is_3ter_terminus': False, 'atoms':", - repr(self.chain)[:320], - ) - - def test_bases(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - self.assertEqual( - [ - n1["C8"], - n1["C2"], - n1["C6"], - n1["C5"], - n1["C4"], - n1["N9"], - n1["N1"], - n1["N3"], - n1["N6"], - n1["N7"], - n1["H8"], - n1["H2"], - n1["H61"], - n1["H62"], - n2["C8"], - n2["C2"], - n2["C6"], - n2["C5"], - n2["C4"], - n2["N9"], - n2["N1"], - n2["N3"], - n2["N6"], - n2["N7"], - n2["H8"], - n2["H2"], - n2["H61"], - n2["H62"], - ], - self.chain.bases, - ) - - def test_copy(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - copy = self.chain.copy() - - self.assertEqual(repr(self.chain), repr(copy)) - - def test_residues(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - self.assertEqual([n1, n2], self.chain.residues) - - def test_number_of_atoms(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - self.assertEqual(65, self.chain.number_of_atoms) - self.assertEqual(65, self.chain.total_number_of_atoms) - - def test_build(self): - h5 = { - "nucleotides": [ - [ - b"[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 2" - b"8, 29, 30]", - b"'A'", - b"'adenine'", - b"'5T1'", - ], - [ - b"[31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64]", - b"'A'", - b"'adenine'", - b"'3T1'", - ], - ], - "atoms": [ - [b"'C'", b'"C3\'"', b"False"], - [b"'C'", b'"C1\'"', b"False"], - [b"'C'", b'"C5\'"', b"False"], - [b"'H'", b'"H2\'"', b"False"], - [b"'H'", b'"H5\'"', b"False"], - [b"'H'", b'"H3\'"', b"False"], - [b"'O'", b'"O4\'"', b"False"], - [b"'C'", b"'C8'", b"False"], - [b"'C'", b"'C2'", b"False"], - [b"'H'", b'"H1\'"', b"False"], - [b"'C'", b"'C6'", b"False"], - [b"'C'", b"'C5'", b"False"], - [b"'C'", b"'C4'", b"False"], - [b"'H'", b"\"H5''\"", b"False"], - [b"'H'", b'"HO2\'"', b"False"], - [b"'N'", b"'N9'", b"False"], - [b"'C'", b'"C4\'"', b"False"], - [b"'C'", b'"C2\'"', b"False"], - [b"'O'", b'"O2\'"', b"False"], - [b"'N'", b"'N1'", b"False"], - [b"'N'", b"'N3'", b"False"], - [b"'N'", b"'N6'", b"False"], - [b"'N'", b"'N7'", b"False"], - [b"'H'", b'"H4\'"', b"False"], - [b"'H'", b"'H8'", b"False"], - [b"'H'", b"'H2'", b"False"], - [b"'O'", b'"O5\'"', b"False"], - [b"'H'", b"'H61'", b"False"], - [b"'H'", b"'H62'", b"False"], - [b"'O'", b'"O3\'"', b"False"], - [b"'H'", b'"HO5\'"', b"False"], - [b"'C'", b'"C3\'"', b"False"], - [b"'C'", b'"C1\'"', b"False"], - [b"'C'", b'"C5\'"', b"False"], - [b"'H'", b'"H2\'"', b"False"], - [b"'H'", b'"H5\'"', b"False"], - [b"'H'", b'"H3\'"', b"False"], - [b"'O'", b'"O4\'"', b"False"], - [b"'C'", b"'C8'", b"False"], - [b"'C'", b"'C2'", b"False"], - [b"'H'", b'"H1\'"', b"False"], - [b"'C'", b"'C6'", b"False"], - [b"'C'", b"'C5'", b"False"], - [b"'C'", b"'C4'", b"False"], - [b"'H'", b"\"H5''\"", b"False"], - [b"'H'", b'"HO2\'"', b"False"], - [b"'N'", b"'N9'", b"False"], - [b"'C'", b'"C4\'"', b"False"], - [b"'C'", b'"C2\'"', b"False"], - [b"'O'", b'"O2\'"', b"False"], - [b"'N'", b"'N1'", b"False"], - [b"'N'", b"'N3'", b"False"], - [b"'N'", b"'N6'", b"False"], - [b"'N'", b"'N7'", b"False"], - [b"'H'", b'"H4\'"', b"False"], - [b"'H'", b"'H8'", b"False"], - [b"'H'", b"'H2'", b"False"], - [b"'O'", b'"O5\'"', b"False"], - [b"'H'", b"'H61'", b"False"], - [b"'H'", b"'H62'", b"False"], - [b"'O'", b'"O3\'"', b"False"], - [b"'H'", b'"HO3\'"', b"False"], - [b"'O'", b"'OP1'", b"False"], - [b"'O'", b"'OP2'", b"False"], - [b"'P'", b"'P'", b"False"], - ], - "nucleotide_chains": [[b"'name'", b"[0, 1]"]], - } - - nc = ce.NucleotideChain.build(h5, "name", [0, 1]) - - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - self.maxDiff = None - self.assertEqual(repr(self.chain), repr(nc)) - - def test_serialize_empty_dict(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - dictionary = {} - result = self.chain.serialize(dictionary) - - self.maxDiff = None - self.assertEqual(("nucleotide_chains", 0), result) - self.assertEqual( - ["nucleotides", "atoms", "nucleotide_chains"], list(dictionary.keys()) - ) - self.assertEqual([[repr("name"), "[0, 1]"]], dictionary["nucleotide_chains"]) - self.assertEqual( - [ - [ - "[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, " - "25, 26, 27, 28, 29, 30]", - repr("A"), - repr("adenine"), - repr("5T1"), - ], - [ - "[31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, " - "53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64]", - repr("A"), - repr("adenine"), - repr("3T1"), - ], - ], - dictionary["nucleotides"], - ) - - def test_serialize_nonempty_dict(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - dictionary = {"nucleotides": [[], [], []], "nucleotide_chains": [[]]} - result = self.chain.serialize(dictionary) - - self.assertEqual(("nucleotide_chains", 1), result) - self.assertEqual( - ["nucleotides", "nucleotide_chains", "atoms"], list(dictionary.keys()) - ) - self.assertEqual( - [[], [repr("name"), "[3, 4]"]], dictionary["nucleotide_chains"] - ) - self.assertEqual( - [ - [], - [], - [], - [ - "[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, " - "22, 23, 24, 25, 26, 27, 28, 29, 30]", - repr("A"), - repr("adenine"), - repr("5T1"), - ], - [ - "[31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, " - "53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64]", - repr("A"), - repr("adenine"), - repr("3T1"), - ], - ], - dictionary["nucleotides"], - ) - - def test_sugars(self): - n1, n2 = self.prepare_nucleotides() - self.chain.set_nucleotides([n1, n2]) - - self.assertEqual( - [ - n1["C3'"], - n1["C1'"], - n1["C5'"], - n1["H2'"], - n1["H5'"], - n1["H3'"], - n1["O4'"], - n1["H1'"], - n1["H5''"], - n1["HO2'"], - n1["C4'"], - n1["C2'"], - n1["O2'"], - n1["H4'"], - n2["C3'"], - n2["C1'"], - n2["C5'"], - n2["H2'"], - n2["H5'"], - n2["H3'"], - n2["O4'"], - n2["H1'"], - n2["H5''"], - n2["HO2'"], - n2["C4'"], - n2["C2'"], - n2["O2'"], - n2["H4'"], - ], - self.chain.sugars, - ) - - -class TestPeptideChain(unittest.TestCase): - def setUp(self): - self.chain = ce.PeptideChain("name") - - def test_instantiation(self): - self.assertEqual("name", self.chain.name) - self.assertEqual(None, self.chain.parent) - self.assertEqual([], self.chain._residues) - - def test_set_residues_valid(self): - self.populate_chain() - - self.assertEqual(2, len(self.chain._residues)) - self.assertEqual(self.chain, self.chain._residues[0].parent) - self.assertEqual(self.chain, self.chain._residues[1].parent) - - self.assertEqual( - self.chain._residues[1]["N"], self.chain._residues[0]["C"].bonds[2] - ) - self.assertEqual( - self.chain._residues[0]["C"], self.chain._residues[1]["N"].bonds[2] - ) - - def populate_chain(self): - r1 = ce.Residue("GLY", "glycine1", "NT1") - r1.set_atoms(["HA3", "O", "N", "CA", "HA2", "C", "HT1", "HT2", "HT3"]) - - r2 = ce.Residue("GLY", "glycine2", "CT1") - r2.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C", "OXT"]) - self.chain.set_residues([r1, r2]) - - return r1, r2 - - def test_set_residues_no_atoms_connected_to_terminal_nitrogen(self): - r1 = ce.Residue("GLY", "glycine1", None) - r1.set_atoms(["HA3", "O", "N", "CA", "HA2", "C", "H"]) - - r2 = ce.Residue("GLY", "glycine2", "CT1") - r2.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C", "OXT"]) - - with self.assertRaises(ce.InvalidPeptideChainError) as e: - self.chain.set_residues([r1, r2]) - - self.assertEqual( - "The first residue in the chain must contain an atom that is connected to the terminal " - "nitrogen.", - str(e.exception)[:95], - ) - - def test_set_residues_no_terminal_nitrogen(self): - r = ce.Residue("NT1", "NT1", None) - r.set_atoms(["HT1", "HT2", "HT3"]) - - with self.assertRaises(ce.InvalidPeptideChainError) as e: - self.chain.set_residues([r, r]) - - self.assertEqual( - "The first residue in the chain must contain the terminal nitrogen atom. ", - str(e.exception)[:72], - ) - - def test_set_residues_no_atoms_connected_to_terminal_carbon(self): - r1 = ce.Residue("GLY", "glycine1", "NT1") - r1.set_atoms(["HA3", "O", "N", "CA", "HA2", "C", "HT1", "HT2", "HT3"]) - - with self.assertRaises(ce.InvalidPeptideChainError) as e: - self.chain.set_residues([r1, r1]) - - self.assertEqual( - "The last residue in the chain must contain an atom that is connected to the terminal carbon.", - str(e.exception)[:92], - ) - - def test_set_residues_no_terminal_carbon(self): - r1 = ce.Residue("GLY", "glycine1", "NT1") - r1.set_atoms(["HA3", "O", "N", "CA", "HA2", "C", "HT1", "HT2", "HT3"]) - - r2 = ce.Residue("CT1", "CT1", "CT1") - r2.set_atoms(["OXT"]) - - with self.assertRaises(ce.InvalidPeptideChainError) as e: - self.chain.set_residues([r1, r2]) - - self.assertEqual( - "The last residue in the chain must contain the terminal carbon atom. ", - str(e.exception)[:69], - ) - - def test_dunder_getitem(self): - r1, r2 = self.populate_chain() - - self.assertEqual(r1, self.chain[0]) - self.assertEqual(r2, self.chain[1]) - - def test_pickling(self): - self.populate_chain() - - pickled = pickle.dumps(self.chain) - unpickled = pickle.loads(pickled) - - self.assertEqual("name", unpickled.name) - self.assertEqual(None, unpickled.parent) - self.assertEqual(2, len(unpickled._residues)) - - def test_dunder_str(self): - self.populate_chain() - self.assertEqual("PeptideChain of 2 residues", str(self.chain)) - - def test_dunder_repr(self): - self.populate_chain() - - self.maxDiff = None - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.PeptideChain(parent=None, name='name', " - "residues=[MDANSE.MolecularDynamics.ChemicalEntity.Residue(parent=MDANSE.Chemistry." - "ChemicalEntity.PeptideChain(name), name='glycine1', code='GLY', variant='NT1', " - "selected_variant={'is_n_terminus': True, ", - repr(self.chain)[:281], - ) - - def test_atom_list(self): - r1, r2 = self.populate_chain() - - self.assertEqual( - [ - r1["HA3"], - r1["O"], - r1["N"], - r1["CA"], - r1["HA2"], - r1["C"], - r1["HT1"], - r1["HT2"], - r1["HT3"], - r2["H"], - r2["HA3"], - r2["O"], - r2["N"], - r2["CA"], - r2["HA2"], - r2["C"], - r2["OXT"], - ], - self.chain.atom_list, - ) - - def test_backbone(self): - r1, r2 = self.populate_chain() - - self.assertEqual( - [ - r1["O"], - r1["N"], - r1["CA"], - r1["HA2"], - r1["C"], - r1["HT1"], - r1["HT2"], - r1["HT3"], - r2["H"], - r2["O"], - r2["N"], - r2["CA"], - r2["HA2"], - r2["C"], - r2["OXT"], - ], - self.chain.backbone, - ) - - def test_copy(self): - self.populate_chain() - copy = self.chain.copy() - - self.maxDiff = None - self.assertEqual(repr(self.chain), repr(copy)) - - def test_number_of_atoms(self): - self.populate_chain() - self.assertEqual(17, self.chain.number_of_atoms) - self.assertEqual(17, self.chain.total_number_of_atoms) - - def test_peptide_chains(self): - self.populate_chain() - self.assertEqual([self.chain], self.chain.peptide_chains) - - def test_peptides(self): - r1, r2 = self.populate_chain() - self.assertEqual( - [r1["O"], r1["N"], r1["C"], r2["H"], r2["O"], r2["N"], r2["C"]], - self.chain.peptides, - ) - - def test_residues(self): - r1, r2 = self.populate_chain() - self.assertEqual([r1, r2], self.chain.residues) - - def test_build(self): - h5 = { - "residues": [ - [b"[0, 1, 2, 3, 4, 5, 6, 7, 8]", b"'GLY'", b"'glycine1'", b"'NT1'"], - [b"[9, 10, 11, 12, 13, 14, 15, 16]", b"'GLY'", b"'glycine2'", b"'CT1'"], - ], - "atoms": [ - [b"'H'", b"'HA3'", b"False"], - [b"'O'", b"'O'", b"False"], - [b"'N'", b"'N'", b"False"], - [b"'C'", b"'CA'", b"False"], - [b"'H'", b"'HA2'", b"False"], - [b"'C'", b"'C'", b"False"], - [b"'H'", b"'HT1'", b"False"], - [b"'H'", b"'HT2'", b"False"], - [b"'H'", b"'HT3'", b"False"], - [b"'H'", b"'H'", b"False"], - [b"'H'", b"'HA3'", b"False"], - [b"'O'", b"'O'", b"False"], - [b"'N'", b"'N'", b"False"], - [b"'C'", b"'CA'", b"False"], - [b"'H'", b"'HA2'", b"False"], - [b"'C'", b"'C'", b"False"], - [b"'O'", b"'OXT'", b"False"], - ], - "peptide_chains": [[b"'name'", b"[0, 1]"]], - } - pc = ce.PeptideChain.build(h5, "name", [0, 1]) - - self.populate_chain() - - self.maxDiff = None - self.assertEqual(repr(self.chain), repr(pc)) - - def test_serialize_empty_dict(self): - self.populate_chain() - dictionary = {} - result = self.chain.serialize(dictionary) - - self.maxDiff = None - self.assertEqual(("peptide_chains", 0), result) - self.assertEqual( - ["residues", "atoms", "peptide_chains"], list(dictionary.keys()) - ) - self.assertEqual([[repr("name"), "[0, 1]"]], dictionary["peptide_chains"]) - self.assertEqual( - [ - [ - "[0, 1, 2, 3, 4, 5, 6, 7, 8]", - repr("GLY"), - repr("glycine1"), - repr("NT1"), - ], - [ - "[9, 10, 11, 12, 13, 14, 15, 16]", - repr("GLY"), - repr("glycine2"), - repr("CT1"), - ], - ], - dictionary["residues"], - ) - - def test_serialize_nonempty_dict(self): - self.populate_chain() - dictionary = {"residues": [[], [], []], "peptide_chains": [[], [], []]} - result = self.chain.serialize(dictionary) - - self.assertEqual(("peptide_chains", 3), result) - self.assertEqual( - ["residues", "peptide_chains", "atoms"], list(dictionary.keys()) - ) - self.assertEqual( - [[], [], [], [repr("name"), "[3, 4]"]], dictionary["peptide_chains"] - ) - self.assertEqual( - [ - [], - [], - [], - [ - "[0, 1, 2, 3, 4, 5, 6, 7, 8]", - repr("GLY"), - repr("glycine1"), - repr("NT1"), - ], - [ - "[9, 10, 11, 12, 13, 14, 15, 16]", - repr("GLY"), - repr("glycine2"), - repr("CT1"), - ], - ], - dictionary["residues"], - ) - - def test_sidechains(self): - r1, r2 = self.populate_chain() - self.assertEqual([r1["HA3"], r2["HA3"]], self.chain.sidechains) - - -class TestProtein(unittest.TestCase): - def setUp(self): - self.protein = ce.Protein("name") - - def test_instantiation(self): - self.assertEqual("name", self.protein.name) - self.assertEqual(None, self.protein.parent) - self.assertEqual([], self.protein._peptide_chains) - - def test_set_peptide_chains(self): - chain = self.populate_protein() - - self.assertEqual([chain], self.protein._peptide_chains) - self.assertEqual(self.protein, self.protein._peptide_chains[0].parent) - - def populate_protein(self): - r1 = ce.Residue("GLY", "glycine1", "NT1") - r1.set_atoms(["HA3", "O", "N", "CA", "HA2", "C", "HT1", "HT2", "HT3"]) - - r2 = ce.Residue("GLY", "glycine2", "CT1") - r2.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C", "OXT"]) - - chain = ce.PeptideChain("name") - chain.set_residues([r1, r2]) - self.protein.set_peptide_chains([chain]) - - return chain - - def test_pickling(self): - chain = self.populate_protein() - - pickled = pickle.dumps(self.protein) - unpickled = pickle.loads(pickled) - - self.maxDiff = None - self.assertEqual("name", unpickled.name) - self.assertEqual(None, unpickled.parent) - self.assertEqual(1, len(unpickled._peptide_chains)) - self.assertEqual(repr(chain), repr(unpickled._peptide_chains[0])) - - def test_dunder_getitem(self): - chain = self.populate_protein() - self.assertEqual(chain, self.protein[0]) - - def test_dunder_repr(self): - self.populate_protein() - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.Protein(parent=None, name='name', peptide_chains=" - "[MDANSE.MolecularDynamics.ChemicalEntity.PeptideChain(parent=MDANSE.Chemistry.ChemicalSystem." - "Protein(name=name), name='name'", - repr(self.protein)[:213], - ) - - def test_dunder_str(self): - self.populate_protein() - self.assertEqual( - "Protein name consisting of 1 peptide chains", str(self.protein) - ) - - def test_atom_list(self): - chain = self.populate_protein() - - self.assertEqual( - [ - chain[0]["HA3"], - chain[0]["O"], - chain[0]["N"], - chain[0]["CA"], - chain[0]["HA2"], - chain[0]["C"], - chain[0]["HT1"], - chain[0]["HT2"], - chain[0]["HT3"], - chain[1]["H"], - chain[1]["HA3"], - chain[1]["O"], - chain[1]["N"], - chain[1]["CA"], - chain[1]["HA2"], - chain[1]["C"], - chain[1]["OXT"], - ], - self.protein.atom_list, - ) - - def test_backbone(self): - chain = self.populate_protein() - self.assertEqual( - [ - chain[0]["O"], - chain[0]["N"], - chain[0]["CA"], - chain[0]["HA2"], - chain[0]["C"], - chain[0]["HT1"], - chain[0]["HT2"], - chain[0]["HT3"], - chain[1]["H"], - chain[1]["O"], - chain[1]["N"], - chain[1]["CA"], - chain[1]["HA2"], - chain[1]["C"], - chain[1]["OXT"], - ], - self.protein.backbone, - ) - - def test_copy(self): - chain = self.populate_protein() - copy = self.protein.copy() - - self.maxDiff = None - self.assertEqual("name", copy.name) - self.assertEqual(None, copy.parent) - self.assertEqual(1, len(copy._peptide_chains)) - self.assertEqual(repr(chain), repr(copy._peptide_chains[0])) - - def test_number_of_atoms(self): - self.populate_protein() - - self.assertEqual(17, self.protein.number_of_atoms) - self.assertEqual(17, self.protein.total_number_of_atoms) - - def test_peptide_chains(self): - chain = self.populate_protein() - self.assertEqual([chain], self.protein.peptide_chains) - - def test_peptides(self): - chain = self.populate_protein() - self.assertEqual( - [ - chain[0]["O"], - chain[0]["N"], - chain[0]["C"], - chain[1]["H"], - chain[1]["O"], - chain[1]["N"], - chain[1]["C"], - ], - self.protein.peptides, - ) - - def test_residues(self): - chain = self.populate_protein() - self.assertEqual(chain.residues, self.protein.residues) - - def test_build(self): - h5 = { - "proteins": [["'name'", "[0]"]], - "residues": [ - [b"[0, 1, 2, 3, 4, 5, 6, 7, 8]", b"'GLY'", b"'glycine1'", b"'NT1'"], - [b"[9, 10, 11, 12, 13, 14, 15, 16]", b"'GLY'", b"'glycine2'", b"'CT1'"], - ], - "atoms": [ - [b"'H'", b"'HA3'", b"False"], - [b"'O'", b"'O'", b"False"], - [b"'N'", b"'N'", b"False"], - [b"'C'", b"'CA'", b"False"], - [b"'H'", b"'HA2'", b"False"], - [b"'C'", b"'C'", b"False"], - [b"'H'", b"'HT1'", b"False"], - [b"'H'", b"'HT2'", b"False"], - [b"'H'", b"'HT3'", b"False"], - [b"'H'", b"'H'", b"False"], - [b"'H'", b"'HA3'", b"False"], - [b"'O'", b"'O'", b"False"], - [b"'N'", b"'N'", b"False"], - [b"'C'", b"'CA'", b"False"], - [b"'H'", b"'HA2'", b"False"], - [b"'C'", b"'C'", b"False"], - [b"'O'", b"'OXT'", b"False"], - ], - "peptide_chains": [[b"'name'", b"[0, 1]"]], - } - p = ce.Protein.build(h5, "name", [0]) - - self.populate_protein() - - self.maxDiff = 0 - self.assertEqual(repr(self.protein), repr(p)) - - def test_serialize_empty_dict(self): - self.populate_protein() - dictionary = {} - result = self.protein.serialize(dictionary) - - self.assertEqual(("proteins", 0), result) - self.assertEqual( - ["proteins", "residues", "atoms", "peptide_chains"], list(dictionary.keys()) - ) - self.assertEqual([[repr("name"), "[0]"]], dictionary["proteins"]) - self.assertEqual([[repr("name"), "[0, 1]"]], dictionary["peptide_chains"]) - - def test_serialize_nonempty_dict(self): - self.populate_protein() - dictionary = {"proteins": [[], [], []], "peptide_chains": [[], [], []]} - result = self.protein.serialize(dictionary) - - self.assertEqual(("proteins", 3), result) - self.assertEqual( - ["proteins", "peptide_chains", "residues", "atoms"], list(dictionary.keys()) - ) - self.assertEqual([[], [], [], [repr("name"), "[3]"]], dictionary["proteins"]) - self.assertEqual( - [[], [], [], [repr("name"), "[0, 1]"]], dictionary["peptide_chains"] - ) - - def test_sidechains(self): - chain = self.populate_protein() - self.assertEqual([chain[0]["HA3"], chain[1]["HA3"]], self.protein.sidechains) - - -class TestTranslateAtomNames(unittest.TestCase): - def test_valid(self): - result = ce.translate_atom_names(MOLECULES_DATABASE, "WAT", ["O", "HW2", "H1"]) - self.assertEqual(["OW", "HW2", "HW1"], result) - - def test_subset_of_all_atoms(self): - result = ce.translate_atom_names(MOLECULES_DATABASE, "WAT", ["O", "HW2"]) - self.assertEqual(["OW", "HW2"], result) - - def test_multiple_of_one_atom(self): - result = ce.translate_atom_names( - MOLECULES_DATABASE, "WAT", ["O", "HW2", "HW2", "HW2", "HW2"] - ) - self.assertEqual(["OW", "HW2", "HW2", "HW2", "HW2"], result) - - def test_invalid_molname(self): - with self.assertRaises(ce.UnknownMoleculeError): - ce.translate_atom_names(MOLECULES_DATABASE, "00000", ["OW", "HW1", "HW2"]) - - def test_invalid_atom(self): - with self.assertRaises(ce.UnknownAtomError): - ce.translate_atom_names(MOLECULES_DATABASE, "WAT", [""]) - - -class TestChemicalSystem(unittest.TestCase): - def setUp(self): - self.system = ce.ChemicalSystem("name") - - def test_instantiation(self): - self.assertEqual("name", self.system.name) - self.assertEqual(None, self.system.parent) - self.assertEqual([], self.system.chemical_entities) - self.assertEqual(None, self.system._configuration) - self.assertEqual(0, self.system._number_of_atoms) - self.assertEqual(0, self.system._total_number_of_atoms) - self.assertEqual(None, self.system._atoms) - - def test_add_chemical_entity_valid(self): - cluster = ce.AtomCluster("name", [ce.Atom(ghost=False), ce.Atom(ghost=True)]) - self.system.add_chemical_entity(cluster) - - self.assertEqual(1, self.system._number_of_atoms) - self.assertEqual(2, self.system._total_number_of_atoms) - self.assertEqual(self.system, cluster.parent) - self.assertEqual([cluster], self.system.chemical_entities) - self.assertEqual(None, self.system._configuration) - self.assertEqual(None, self.system._atoms) - - def test_add_chemical_entity_invalid_input(self): - with self.assertRaises(ce.InvalidChemicalEntityError): - self.system.add_chemical_entity([]) - - def test_pickling(self): - molecule = ce.Molecule("WAT", "name") - self.system.add_chemical_entity(molecule) - - pickled = pickle.dumps(self.system) - unpickled = pickle.loads(pickled) - - self.assertEqual("name", unpickled.name) - self.assertEqual(None, unpickled.parent) - self.assertEqual(3, unpickled._number_of_atoms) - self.assertEqual(3, unpickled._total_number_of_atoms) - self.assertEqual(repr(molecule), repr(unpickled.chemical_entities[0])) - self.assertEqual(None, unpickled._configuration) - self.assertEqual(None, unpickled._atoms) - - def test_dunder_repr(self): - molecule = ce.Molecule("WAT", "name") - self.system.add_chemical_entity(molecule) - - self.maxDiff = None - if sys.version_info.minor < 12: - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem(parent=None, name='name', " - "chemical_entities=[MDANSE.MolecularDynamics.ChemicalEntity.Molecule(parent=MDANSE.Chemistry." - "ChemicalEntity.ChemicalSystem(name), name='name', atoms=OrderedDict([('OW', MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(name), name='OW', " - "symbol='O', bonds=[Atom(HW1), Atom(HW2)], groups=[], ghost=False, index=0, element='oxygen', alternatives=" - "['O', 'OH2'])), ('HW2', MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry." - "ChemicalEntity.Molecule(name), name='HW2', symbol='H', bonds=[Atom(OW)], groups=[], " - "ghost=False, index=1, element='hydrogen', alternatives=['H2'])), ('HW1', MDANSE.Chemistry.ChemicalSystem." - "Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(name), name='HW1', symbol='H', bonds=" - "[Atom(OW)], groups=[], ghost=False, index=2, element='hydrogen', alternatives=['H1']))]), code='WAT')], " - "configuration=None, number_of_atoms=3, total_number_of_atoms=3, bonds=[], atoms=None)", - repr(self.system), - ) - else: - self.assertEqual( - "MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem(parent=None, name='name', " - "chemical_entities=[MDANSE.MolecularDynamics.ChemicalEntity.Molecule(parent=MDANSE.Chemistry." - "ChemicalEntity.ChemicalSystem(name), name='name', atoms=OrderedDict({'OW': MDANSE.Chemistry." - "ChemicalEntity.Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(name), name='OW', " - "symbol='O', bonds=[Atom(HW1), Atom(HW2)], groups=[], ghost=False, index=0, element='oxygen', alternatives=" - "['O', 'OH2']), 'HW2': MDANSE.Chemistry.ChemicalSystem.Atom(parent=MDANSE.Chemistry." - "ChemicalEntity.Molecule(name), name='HW2', symbol='H', bonds=[Atom(OW)], groups=[], " - "ghost=False, index=1, element='hydrogen', alternatives=['H2']), 'HW1': MDANSE.Chemistry.ChemicalSystem." - "Atom(parent=MDANSE.Chemistry.ChemicalSystem.Molecule(name), name='HW1', symbol='H', bonds=" - "[Atom(OW)], groups=[], ghost=False, index=2, element='hydrogen', alternatives=['H1'])}), code='WAT')], " - "configuration=None, number_of_atoms=3, total_number_of_atoms=3, bonds=[], atoms=None)", - repr(self.system), - ) - - def test_dunder_str(self): - atom1 = ce.Atom(ghost=False) - atom2 = ce.Atom(ghost=False) - cluster = ce.AtomCluster("name", [atom1, atom2]) - self.system.add_chemical_entity(cluster) - self.assertEqual( - "ChemicalSystem name consisting of 1 chemical entities", str(self.system) - ) - - def test_atom_list(self): - atom1 = ce.Atom(ghost=False) - atom2 = ce.Atom(ghost=False) - cluster = ce.AtomCluster("name", [atom1, atom2]) - self.system.add_chemical_entity(cluster) - - self.assertEqual([atom1, atom2], self.system.atom_list) - - def test_atoms(self): - atom1 = ce.Atom(ghost=False) - atom2 = ce.Atom(ghost=False) - cluster = ce.AtomCluster("name", [atom1, atom2]) - self.system.add_chemical_entity(cluster) - - atom1._index = 1 - atom2._index = 0 - - self.maxDiff = None - self.assertEqual([atom2, atom1], self.system.atoms) - - def test_configuration_setter_valid(self): - config = DummyConfiguration(self.system) - self.system.configuration = config - - self.assertEqual(config, self.system.configuration) - - def test_configuration_setter_invalid(self): - other_system = ce.ChemicalSystem("another_name") - config = DummyConfiguration(self.system) - - with self.assertRaises(ce.InconsistentChemicalSystemError): - other_system.configuration = config - - def test_copy(self): - molecule = ce.Molecule("WAT", "name") - self.system.add_chemical_entity(molecule) - copy = self.system.copy() - - self.assertEqual("name", copy.name) - self.assertEqual(None, copy.parent) - self.assertEqual(repr(molecule), repr(copy.chemical_entities[0])) - self.assertEqual(None, copy._configuration) - self.assertEqual(3, copy._number_of_atoms) - self.assertEqual(3, copy._total_number_of_atoms) - self.assertEqual(self.system.atoms, copy.atoms) - - def test_load_valid(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("atoms".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["atoms"] = [ - [repr("H").encode("UTF-8"), repr("H1").encode("UTF-8"), b"0", b"False"] - ] - self.system.load(file) - - self.assertEqual(None, self.system._h5_file) - self.assertEqual("new", self.system.name) - self.assertEqual(None, self.system.parent) - self.assertEqual( - repr(ce.Atom(name="H1", parent=self.system, index=0)), - repr(self.system.chemical_entities[0]), - ) - self.assertEqual(None, self.system._configuration) - self.assertEqual(1, self.system._number_of_atoms) - self.assertEqual(1, self.system._total_number_of_atoms) - self.assertEqual(None, self.system._atoms) - - def test_load_corrupt_file_skeleton_invalid_entity_type(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("INVALID".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["atoms"] = [[b"H", b"H1", b"0", b"False"]] - - with self.assertRaises(ce.CorruptedFileError): - self.system.load(file) - - def test_load_corrupt_file_skeleton_entity_not_in_system(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("atoms".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["INVALID"] = [[b"H", b"H1", b"0", b"False"]] - - with self.assertRaises(ce.CorruptedFileError): - self.system.load(file) - - def test_load_corrupt_file_skeleton_index_out_of_range(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("atoms".encode(encoding="UTF-8", errors="strict"), 1) - ] - file["/chemical_system"]["atoms"] = [[b"H", b"H1", b"0", b"False"]] - - with self.assertRaises(ce.CorruptedFileError): - self.system.load(file) - - def test_load_corrupt_file_ast_error(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("atoms".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["atoms"] = [[b'"', b"H1", b"0", b"False"]] - - with self.assertRaises(ce.CorruptedFileError): - self.system.load(file) - - def test_load_corrupt_file_inconsistent_atoms(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("molecules".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["atoms"] = [ - [ - repr("H").encode("UTF-8"), - repr("H1").encode("UTF-8"), - str(i).encode("UTF-8"), - b"False", - ] - for i in range(3) - ] - file["/chemical_system"]["molecules"] = [ - [b"[0, 1, 2]", repr("WAT").encode("UTF-8"), repr("water").encode("UTF-8")] - ] - - with self.assertRaises(ce.CorruptedFileError) as e: - self.system.load(file) - self.assertEqual( - "Could not reconstruct from the HDF5 " - "Trajectory because its constituent atoms recorded in the trajectory are different", - str(e.exception)[:168], - ) - - def test_load_corrupt_file_index_out_of_bounds(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("molecules".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["atoms"] = [ - [repr("H").encode("UTF-8"), repr("H1").encode("UTF-8"), b"0", b"False"] - ] - file["/chemical_system"]["molecules"] = [ - [b"[0, 1, 2]", repr("WAT").encode("UTF-8"), repr("water").encode("UTF-8")] - ] - - with self.assertRaises(ce.CorruptedFileError) as e: - self.system.load(file) - self.assertEqual( - "Could not reconstruct from the HDF5 " - "Trajectory because one or more of its constituent atoms are missing", - str(e.exception)[:154], - ) - - def test_load_corrupt_file_missing_entity(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("molecules".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["molecules"] = [ - [b"[0, 1, 2]", repr("WAT").encode("UTF-8"), repr("water").encode("UTF-8")] - ] - - with self.assertRaises(ce.CorruptedFileError) as e: - self.system.load(file) - self.assertEqual( - "Could not reconstruct from the HDF5 " - "Trajectory because one of its constituent parts could not be found in the trajectory", - str(e.exception)[:171], - ) - - def test_load_corrupt_file_incorrect_arguments(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("proteins".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["peptide_chains"] = [ - [ - repr("name").encode("UTF-8"), - b"[0, 1]", - repr("INVALID_ARGUMENT").encode("UTF-8"), - ], - ] - file["/chemical_system"]["proteins"] = [ - [repr("protein").encode("UTF-8"), b"[0, 1, 2]"] - ] - - with self.assertRaises(ce.CorruptedFileError) as e: - self.system.load(file) - self.assertEqual( - "Could not reconstruct from the HDF5 " - "Trajectory because the data associated with it does not match the expected arguments", - str(e.exception)[:170], - ) - - def test_load_corrupt_file_ast_error_when_building(self): - file = StubHDFFile() - file["/chemical_system"] = StubHDFFile() - file["/chemical_system"].attrs["name"] = "new" - - file["/chemical_system/contents"] = [ - ("molecules".encode(encoding="UTF-8", errors="strict"), 0) - ] - file["/chemical_system"]["atoms"] = [ - [repr("H").encode("UTF-8"), b"H1", b"0", b"False"] - ] - file["/chemical_system"]["molecules"] = [ - [b"[0, 1, 2]", repr("WAT").encode("UTF-8"), repr("water").encode("UTF-8")] - ] - - with self.assertRaises(ce.CorruptedFileError) as e: - self.system.load(file) - self.assertEqual( - "Could not reconstruct from the HDF5 " - "Trajectory because the data associated with it is in an incorrect format.", - str(e.exception)[:160], - ) - - def test_serialize(self): - molecule = ce.Molecule("WAT", "water") - self.system.add_chemical_entity(molecule) - file = StubHDFFile() - self.system.serialize(file) - - self.assertEqual("name", file["/chemical_system"].attrs["name"]) - self.assertEqual( - [["[0, 1, 2]", repr("WAT"), repr("water")]], - file["/chemical_system"]["molecules"], - ) - self.assertEqual( - [ - [repr("O"), repr("OW"), "0", "False"], - [repr("H"), repr("HW2"), "1", "False"], - [repr("H"), repr("HW1"), "2", "False"], - ], - file["/chemical_system"]["atoms"], - ) - self.assertEqual([("molecules", "0")], file["/chemical_system"]["contents"]) - - -class DummyConfiguration: - def __init__(self, system: ce.ChemicalSystem): - self.chemical_system = system - - -class StubHDFFile(dict): - attrs = {} - - def close(self): - pass - - def create_group(self, value: str): - self[value] = StubHDFFile() - return self[value] - - def create_dataset(self, name: str, data, dtype): - self[name] = data - - -class TestChemicalEntity(unittest.TestCase): - def setUp(self): - self.r1 = ce.Residue("GLY", "glycine1", "NT1") - self.r1.set_atoms(["HA3", "O", "N", "CA", "HA2", "C", "HT1", "HT2", "HT3"]) - - self.r2 = ce.Residue("GLY", "glycine2", "CT1") - self.r2.set_atoms(["H", "HA3", "O", "N", "CA", "HA2", "C", "OXT"]) - - self.chain = ce.PeptideChain("chain") - self.chain.set_residues([self.r1, self.r2]) - - self.protein = ce.Protein("protein") - self.protein.set_peptide_chains([self.chain]) - - def test_full_name(self): - self.assertEqual("protein.chain.glycine1.N", self.r1["N"].full_name) - self.assertEqual("protein.chain.glycine2", self.r2.full_name) - - def test_group(self): - self.assertEqual( - [self.r1["HA3"], self.r2["HA3"]], self.protein.group("sidechain") - ) - - def test_center_of_mass(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - group = ce.AtomGroup([self.r1["HT3"], self.r1["HA2"], self.r2["O"]]) - - configuration = {"coordinates": np.ones((17, 3))} - self.assertTrue( - np.allclose(np.array([1, 1, 1]), self.protein.center_of_mass(configuration)) - ) - self.assertTrue( - np.allclose(np.array([1, 1, 1]), group.center_of_mass(configuration)) - ) - - def test_mass(self): - self.assertAlmostEqual(132.1176, self.protein.mass) - self.assertAlmostEqual(1.0079, self.r1["HA3"].mass) - - def test_masses(self): - for i, j in zip( - [ - 1.0079, - 15.9994, - 14.0067, - 12.0107, - 1.0079, - 12.0107, - 1.0079, - 1.0079, - 1.0079, - 1.0079, - 1.0079, - 15.9994, - 14.0067, - 12.0107, - 1.0079, - 12.0107, - 15.9994, - ], - self.protein.masses, - ): - self.assertAlmostEqual(i, j) - - for i, j in zip([1.0079], self.r1["HA3"].masses): - self.assertAlmostEqual(i, j) - - def test_find_transformation_as_quaternion_valid(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - conf = StubConfiguration(False, system, coordinates=np.ones((17, 3))) - system.configuration = conf - - self.assertTupleEqual( - ( - Quaternion([1.0, 0.0, 0.0, 0.0]), - Vector(1.0, 1.0, 1.0), - Vector(1.0, 1.0, 1.0), - 0.0, - ), - self.protein.find_transformation_as_quaternion(conf), - ) - - def test_find_transformation_as_quaternion_entity_not_part_of_system(self): - conf = StubConfiguration(False, None, coordinates=np.ones((17, 3))) - with self.assertRaises(ce.ChemicalEntityError): - self.protein.find_transformation_as_quaternion(conf) - - def test_find_transformation_as_quaternion_periodic_configuration(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - conf = StubConfiguration(True, system) - system.configuration = conf - - with self.assertRaises(ValueError) as e: - self.protein.find_transformation_as_quaternion(conf) - self.assertEqual( - "superposition in periodic configurations is not defined, therefore the configuration of the " - "root chemical system of this chemical entity must not be periodic.", - str(e.exception), - ) - - def test_find_transformation_as_quaternion_conf1_incompatible(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - conf = StubConfiguration(False, system) - system.configuration = conf - - conf.chemical_system = ce.ChemicalSystem("different system") - with self.assertRaises(ValueError) as e: - self.protein.find_transformation_as_quaternion(conf) - self.assertEqual( - "conformations come from different chemical systems: the root chemical system of this " - 'chemical entity is "name" but the chemical system registered with the provided configuration ' - '(conf1) is "different system".', - str(e.exception)[:208], - ) - - def test_find_transformation_as_quaternion_conf2_incompatible(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - conf = StubConfiguration(False, system) - system.configuration = conf - - with self.assertRaises(ValueError) as e: - self.protein.find_transformation_as_quaternion( - conf, StubConfiguration(False, ce.ChemicalSystem("diff")) - ) - self.assertEqual( - "conformations come from different chemical systems: the root chemical system of this " - 'chemical entity is "name" but the chemical system registered with the provided configuration ' - '(conf2) is "diff".', - str(e.exception)[:196], - ) - - def test_find_transformation(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - conf = StubConfiguration(False, system, coordinates=np.ones((17, 3))) - system.configuration = conf - - transformation, rms = self.protein.find_transformation(conf) - self.assertTrue(isinstance(transformation, RotationTranslation)) - self.assertEqual( - Tensor([[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], False), - transformation.tensor, - ) - self.assertEqual(Vector([0.0, 0.0, 0.0]), transformation.vector) - self.assertEqual(0, rms) - - def test_center_and_moment_of_inertia(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - group = ce.AtomGroup([self.r1["HT3"], self.r1["HA2"], self.r2["O"]]) - - configuration = {"coordinates": np.ones((50, 3))} - self.assertEqual( - ( - Vector(1.0, 1.0, 1.0), - Tensor([[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]), - ), - self.protein.center_and_moment_of_inertia(configuration), - ) - self.assertEqual( - ( - Vector(1.0, 1.0, 1.0), - Tensor([[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]), - ), - self.protein.centre_and_moment_of_inertia(configuration), - ) - self.assertEqual( - ( - Vector(1.0, 1.0, 1.0), - Tensor([[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]), - ), - group.center_and_moment_of_inertia(configuration), - ) - - def test_normalizing_transformation_valid(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - configuration = {"coordinates": np.ones((50, 3))} - - no_representation = self.protein.normalizing_transformation(configuration, None) - ir = self.protein.normalizing_transformation(configuration, "Ir") - iir = self.protein.normalizing_transformation(configuration, "IIr") - iiir = self.protein.normalizing_transformation(configuration, "IIIr") - il = self.protein.normalizing_transformation(configuration, "Il") - iil = self.protein.normalizing_transformation(configuration, "IIl") - iiil = self.protein.normalizing_transformation(configuration, "IIIl") - - tensors = [ - [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], - [0.0, 0.0, 1.0], - [0, 1, 0], - [1, 0, 0], - [0, 0, 1], - [1, 0, 0], - [0, 1, 0], - ] - vectors = [ - Vector([-1.0, -1.0, -1.0]), - Tensor(-1), - Tensor(-1), - Tensor(-1), - Tensor(-1), - Tensor(-1), - Tensor(-1), - ] - self.assertTrue(isinstance(no_representation, RotationTranslation)) - for expected_tensor, expected_vector, result in zip( - tensors, vectors, [no_representation, ir, iir, iiir, il, iil, iiil] - ): - self.assertEqual(Tensor(expected_tensor), result.tensor) - self.assertEqual(expected_vector, result.vector) - - def test_normalizing_transformation_invalid_representation(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - configuration = {"coordinates": np.ones((50, 3))} - with self.assertRaises(ValueError): - self.protein.normalizing_transformation(configuration, "INVALID INPUT") - - def test_root_chemical_system(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - atom = ce.Atom() - - self.assertEqual(system, self.protein.root_chemical_system) - self.assertEqual(system, self.r1["O"].root_chemical_system) - self.assertEqual(None, atom.root_chemical_system) - - def test_top_level_chemical_entity(self): - system = ce.ChemicalSystem("name") - system.add_chemical_entity(self.protein) - atom = ce.Atom() - self.assertEqual(self.protein, self.protein.top_level_chemical_entity) - self.assertEqual(self.protein, self.r1["O"].top_level_chemical_entity) - self.assertEqual(atom, atom.top_level_chemical_entity) - - -class StubConfiguration(dict): - def __init__(self, is_periodic: bool, chemical_system, **kwargs): - self.is_periodic = is_periodic - self.chemical_system = chemical_system - super().__init__(**kwargs) diff --git a/MDANSE/Tests/UnitTests/test_mock_trajectory.py b/MDANSE/Tests/UnitTests/test_mock_trajectory.py index b6263d3353..40b9b3ac05 100644 --- a/MDANSE/Tests/UnitTests/test_mock_trajectory.py +++ b/MDANSE/Tests/UnitTests/test_mock_trajectory.py @@ -72,7 +72,7 @@ def test_com_trajectory(static_trajectory): """Centre of Mass (COM) trajectory should be identical to the static trajectory, since the atoms never moved""" com_trajectory = static_trajectory.read_com_trajectory( - static_trajectory._chemicalSystem.atoms, 0, 10, 1 + static_trajectory._chemical_system.atoms, 0, 10, 1 ) conf_static = static_trajectory[3] conf_com = com_trajectory[3] diff --git a/MDANSE/Tests/UnitTests/test_pdb_reader.py b/MDANSE/Tests/UnitTests/test_pdb_reader.py index 14756c6cd8..4dccaab0cf 100644 --- a/MDANSE/Tests/UnitTests/test_pdb_reader.py +++ b/MDANSE/Tests/UnitTests/test_pdb_reader.py @@ -33,16 +33,16 @@ def test_reader(self): reader = PDBReader(pbd_2vb1) - chemicalSystem = reader.build_chemical_system() + chemical_system = reader.build_chemical_system() - atomList = chemicalSystem.atom_list + atomList = chemical_system.atom_list self.assertEqual(atomList[4].symbol, "C") self.assertEqual(atomList[7].name, "HB2") self.assertEqual(atomList[10].full_name, "...LYS1.HG2") self.assertEqual(atomList[28].parent.name, "VAL2") - conf = chemicalSystem.configuration + conf = chemical_system.configuration self.assertAlmostEqual(conf.variables["coordinates"][0, 0], 4.6382) self.assertAlmostEqual(conf.variables["coordinates"][0, 1], 3.0423) diff --git a/MDANSE/Tests/UnitTests/test_trajectory.py b/MDANSE/Tests/UnitTests/test_trajectory.py index 60ec1d5d40..341e772974 100644 --- a/MDANSE/Tests/UnitTests/test_trajectory.py +++ b/MDANSE/Tests/UnitTests/test_trajectory.py @@ -26,15 +26,15 @@ class TestTrajectory(unittest.TestCase): """ """ def setUp(self): - self._chemicalSystem = ChemicalSystem() + self._chemical_system = ChemicalSystem() self._nAtoms = 4 for i in range(self._nAtoms): - self._chemicalSystem.add_chemical_entity(Atom(symbol="H")) + self._chemical_system.add_chemical_entity(Atom(symbol="H")) def test_write_trajectory(self): tf = tempfile.NamedTemporaryFile().name - tw = TrajectoryWriter(tf, self._chemicalSystem, 10) + tw = TrajectoryWriter(tf, self._chemical_system, 10) allCoordinates = [] allUnitCells = [] @@ -44,10 +44,9 @@ def test_write_trajectory(self): allUnitCells.append(np.random.uniform(0, 10, (3, 3))) allCoordinates.append(np.random.uniform(0, 10, (self._nAtoms, 3))) conf = PeriodicRealConfiguration( - self._chemicalSystem, allCoordinates[-1], UnitCell(allUnitCells[-1]) + self._chemical_system, allCoordinates[-1], UnitCell(allUnitCells[-1]) ) - tw.chemical_system.configuration = conf - tw.dump_configuration(i) + tw.dump_configuration(conf, i) tw.close() @@ -66,7 +65,7 @@ def test_write_trajectory(self): def test_write_trajectory_with_velocities(self): tf = tempfile.NamedTemporaryFile().name - tw = TrajectoryWriter(tf, self._chemicalSystem, 10) + tw = TrajectoryWriter(tf, self._chemical_system, 10) allCoordinates = [] allUnitCells = [] @@ -78,11 +77,10 @@ def test_write_trajectory_with_velocities(self): allCoordinates.append(np.random.uniform(0, 10, (self._nAtoms, 3))) allVelocities.append(np.random.uniform(0, 10, (self._nAtoms, 3))) conf = PeriodicRealConfiguration( - self._chemicalSystem, allCoordinates[-1], UnitCell(allUnitCells[-1]) + self._chemical_system, allCoordinates[-1], UnitCell(allUnitCells[-1]) ) conf.variables["velocities"] = allVelocities[-1] - self._chemicalSystem.configuration = conf - tw.dump_configuration(i) + tw.dump_configuration(conf, i) tw.close() @@ -104,7 +102,7 @@ def test_write_trajectory_with_velocities(self): def test_write_trajectory_with_gradients(self): tf = tempfile.NamedTemporaryFile().name - tw = TrajectoryWriter(tf, self._chemicalSystem, 10) + tw = TrajectoryWriter(tf, self._chemical_system, 10) allCoordinates = [] allUnitCells = [] @@ -118,12 +116,11 @@ def test_write_trajectory_with_gradients(self): allVelocities.append(np.random.uniform(0, 10, (self._nAtoms, 3))) allGradients.append(np.random.uniform(0, 10, (self._nAtoms, 3))) conf = PeriodicRealConfiguration( - self._chemicalSystem, allCoordinates[-1], UnitCell(allUnitCells[-1]) + self._chemical_system, allCoordinates[-1], UnitCell(allUnitCells[-1]) ) conf.variables["velocities"] = allVelocities[-1] conf.variables["gradients"] = allGradients[-1] - self._chemicalSystem.configuration = conf - tw.dump_configuration(i) + tw.dump_configuration(conf, i) tw.close() @@ -148,7 +145,7 @@ def test_write_trajectory_with_gradients(self): def test_read_com_trajectory(self): tf = tempfile.NamedTemporaryFile().name - tw = TrajectoryWriter(tf, self._chemicalSystem, 1) + tw = TrajectoryWriter(tf, self._chemical_system, 1) allCoordinates = [] allUnitCells = [] @@ -160,14 +157,13 @@ def test_read_com_trajectory(self): [[0.0, 0.0, 0.0], [8.0, 8.0, 8.0], [4.0, 4.0, 4.0], [2.0, 2.0, 2.0]] ) conf = PeriodicRealConfiguration( - self._chemicalSystem, allCoordinates[-1], UnitCell(allUnitCells[-1]) + self._chemical_system, allCoordinates[-1], UnitCell(allUnitCells[-1]) ) - self._chemicalSystem.configuration = conf - tw.dump_configuration(i) + tw.dump_configuration(conf, i) tw.close() t = Trajectory(tf) - com_trajectory = t.read_com_trajectory(self._chemicalSystem.atoms, 0, 1, 1) + com_trajectory = t.read_com_trajectory(self._chemical_system.atoms, 0, 1, 1) self.assertTrue(np.allclose(com_trajectory, [[3.5, 3.5, 3.5]], rtol=1.0e-6)) t.close() From 8b56b36ad26cba6ea645d5411655e2f13cc407ab Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 26 Nov 2024 11:42:57 +0000 Subject: [PATCH 14/82] Update Configuration code --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 11 +- .../MDANSE/Framework/AtomSelector/selector.py | 8 +- .../AtomSelectionConfigurator.py | 22 +-- .../AtomTransmutationConfigurator.py | 4 +- .../Configurators/AtomsListConfigurator.py | 2 +- .../Configurators/FramesConfigurator.py | 2 +- .../GroupingLevelConfigurator.py | 10 +- .../MultipleChoicesConfigurator.py | 10 +- .../PartialChargeConfigurator.py | 2 +- .../Configurators/XTDFileConfigurator.py | 8 ++ MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 2 +- .../Src/MDANSE/Framework/Converters/CP2K.py | 2 +- .../Framework/Converters/ImprovedASE.py | 2 +- .../MDANSE/Framework/Converters/MDAnalysis.py | 18 ++- .../Src/MDANSE/Framework/Converters/VASP.py | 2 +- .../MDANSE/Framework/Jobs/AreaPerMolecule.py | 2 +- .../MDANSE/Framework/Jobs/AverageStructure.py | 10 +- .../Jobs/CenterOfMassesTrajectory.py | 4 +- .../Framework/Jobs/CroppedTrajectory.py | 10 +- .../Jobs/CurrentCorrelationFunction.py | 4 +- .../MDANSE/Framework/Jobs/DensityOfStates.py | 6 +- .../MDANSE/Framework/Jobs/DensityProfile.py | 6 +- .../Framework/Jobs/DistanceHistogram.py | 8 +- .../Jobs/DynamicCoherentStructureFactor.py | 4 +- .../Jobs/DynamicIncoherentStructureFactor.py | 8 +- .../Src/MDANSE/Framework/Jobs/Eccentricity.py | 6 +- .../Jobs/ElasticIncoherentStructureFactor.py | 4 +- ...aussianDynamicIncoherentStructureFactor.py | 4 +- .../Jobs/GeneralAutoCorrelationFunction.py | 4 +- .../Jobs/GlobalMotionFilteredTrajectory.py | 8 +- .../Framework/Jobs/MeanSquareDisplacement.py | 10 +- .../MDANSE/Framework/Jobs/MolecularTrace.py | 6 +- .../Jobs/PositionAutoCorrelationFunction.py | 4 +- .../Framework/Jobs/PositionPowerSpectrum.py | 4 +- .../MDANSE/Framework/Jobs/RadiusOfGyration.py | 6 +- .../Framework/Jobs/RigidBodyTrajectory.py | 10 +- .../Framework/Jobs/RootMeanSquareDeviation.py | 4 +- .../Jobs/RootMeanSquareFluctuation.py | 16 +-- .../Jobs/SolventAccessibleSurface.py | 10 +- .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 12 +- .../Framework/Jobs/UnfoldedTrajectory.py | 10 +- .../Framework/Jobs/VanHoveFunctionDistinct.py | 8 +- .../Framework/Jobs/VanHoveFunctionSelf.py | 2 +- .../Jobs/VelocityAutoCorrelationFunction.py | 6 +- .../MDANSE/MolecularDynamics/Configuration.py | 134 ++++-------------- .../MolecularDynamics/MockTrajectory.py | 12 +- .../MolecularDynamics/TrajectoryUtils.py | 14 +- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 10 +- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 10 +- 49 files changed, 219 insertions(+), 262 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 1d0f600030..50bf9b933b 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -15,7 +15,7 @@ # from __future__ import annotations -from typing import TYPE_CHECKING, List, Tuple +from typing import TYPE_CHECKING, List, Tuple, Dict import copy import h5py @@ -88,6 +88,13 @@ def add_bonds(self, pair_list: List[Tuple[int]]): for pair in pair_list: self.rdkit_mol.AddBond(pair[0], pair[1], Chem.rdchem.BondType.UNSPECIFIED) + def add_labels(self, label_dict: Dict[str, List[int]]): + for key, item in label_dict.items(): + if key in self._labels.keys(): + self._labels[key] += item + else: + self._labels[key] = item + def add_clusters(self, group_list: List[List[int]]): for group in group_list: atom_list = [self._atom_types[index] for index in group] @@ -117,7 +124,7 @@ def has_substructure_match(self, smarts: str) -> bool: def get_substructure_matches( self, smarts: str, maxmatches: int = 1000000 ) -> set[int]: - """Get the indexes which match the smarts string. Note that + """Get the indices which match the smarts string. Note that the default bond type in MDANSE is Chem.rdchem.BondType.UNSPECIFIED. diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py index 9ecd801ab0..5b6e44bebc 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py @@ -25,7 +25,7 @@ class Selector: - """Used to get the indexes of a subset of atoms of a chemical system. + """Used to get the indices of a subset of atoms of a chemical system. Attributes ---------- @@ -160,12 +160,12 @@ def update_settings( self.settings[k0] = v0 def get_idxs(self) -> set[int]: - """The atom indexes after applying the selection to the system. + """The atom indices after applying the selection to the system. Returns ------- set[int] - The atoms indexes. + The atoms indices. """ idxs = set([]) @@ -195,7 +195,7 @@ def update_with_idxs(self, idxs: set[int]) -> None: Parameters ---------- idxs : set[int] - With the indexes of the atom selection. + With the indices of the atom selection. """ new_settings = copy.deepcopy(self.settings) added = set([]) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py index 7f61ea5db4..1a67690d45 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py @@ -56,9 +56,9 @@ def configure(self, value: str) -> None: self["value"] = value selector.load_from_json(value) - indexes = selector.get_idxs() + indices = selector.get_idxs() - self["flatten_indexes"] = sorted(list(indexes)) + self["flatten_indices"] = sorted(list(indices)) trajConfig = self._configurable[self._dependencies["trajectory"]] @@ -66,10 +66,10 @@ def configure(self, value: str) -> None: trajConfig["instance"].chemical_system.atom_list, key=operator.attrgetter("index"), ) - selectedAtoms = [atoms[idx] for idx in self["flatten_indexes"]] + selectedAtoms = [atoms[idx] for idx in self["flatten_indices"]] - self["selection_length"] = len(self["flatten_indexes"]) - self["indexes"] = [[idx] for idx in self["flatten_indexes"]] + self["selection_length"] = len(self["flatten_indices"]) + self["indices"] = [[idx] for idx in self["flatten_indices"]] self["elements"] = [[at.symbol] for at in selectedAtoms] self["names"] = [at.symbol for at in selectedAtoms] @@ -109,15 +109,15 @@ def get_total_natoms(self) -> int: """ return len(self["names"]) - def get_indexes(self): - indexesPerElement = {} + def get_indices(self): + indicesPerElement = {} for i, v in enumerate(self["names"]): - if v in indexesPerElement: - indexesPerElement[v].extend(self["indexes"][i]) + if v in indicesPerElement: + indicesPerElement[v].extend(self["indices"][i]) else: - indexesPerElement[v] = self["indexes"][i][:] + indicesPerElement[v] = self["indices"][i][:] - return indexesPerElement + return indicesPerElement def get_information(self) -> str: """ diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py index 0202dc783c..0b198a9cdf 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py @@ -49,7 +49,7 @@ def apply_transmutation( Parameters ---------- selection_dict: dict[str, Union[bool, dict]] - The selection setting to get the indexes to map the inputted + The selection setting to get the indices to map the inputted symbol. symbol: str The element to map the selected atoms to. @@ -182,7 +182,7 @@ def transmute(self, idx: int, element: str) -> None: atomSelConfigurator = self._configurable[self._dependencies["atom_selection"]] try: - idxInSelection = atomSelConfigurator["flatten_indexes"].index(idx) + idxInSelection = atomSelConfigurator["flatten_indices"].index(idx) except ValueError: pass else: diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomsListConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomsListConfigurator.py index eacfe2c306..d465ef6dd5 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomsListConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomsListConfigurator.py @@ -84,7 +84,7 @@ def configure(self, value): + str(natoms) + " were found." ) - atoms = tempdict["indexes"] + atoms = tempdict["indices"] self["value"] = value self["atoms"] = atoms self["n_values"] = len(self["atoms"]) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/FramesConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/FramesConfigurator.py index 3f9122c9a0..21233a23b5 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/FramesConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/FramesConfigurator.py @@ -22,7 +22,7 @@ class FramesConfigurator(RangeConfigurator): The frame selection can be input as: - #. a 3-tuple where the 1st, 2nd will correspond respectively to the indexes of the first and \ + #. a 3-tuple where the 1st, 2nd will correspond respectively to the indices of the first and \ last (excluded) frames to be selected while the 3rd element will correspond to the step number between two frames. For example (1,11,3) will give 1,4,7,10 #. *'all'* keyword, in such case, all the frames of the trajectory are selected #. ``None`` keyword, in such case, all the frames of the trajectory are selected diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py index 7437419a81..d3224ba863 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py @@ -116,18 +116,18 @@ def configure(self, value): groups = collections.OrderedDict() for i in range(atomSelectionConfig["selection_length"]): - idx = atomSelectionConfig["indexes"][i][0] + idx = atomSelectionConfig["indices"][i][0] el = atomSelectionConfig["elements"][i][0] mass = atomSelectionConfig["masses"][i][0] at = allAtoms[idx] lvl = LEVELS[value][at.top_level_chemical_entity.__class__.__name__.lower()] parent = self.find_parent(at, lvl) d = groups.setdefault(parent, {}) - d.setdefault("indexes", []).append(idx) + d.setdefault("indices", []).append(idx) d.setdefault("elements", []).append(el) d.setdefault("masses", []).append(mass) - indexes = [] + indices = [] elements = [] masses = [] names = [] @@ -135,11 +135,11 @@ def configure(self, value): for i, v in enumerate(groups.values()): names.append("group_%d" % i) elements.append(v["elements"]) - indexes.append(v["indexes"]) + indices.append(v["indices"]) masses.append(v["masses"]) group_indices.append(i) - atomSelectionConfig["indexes"] = indexes + atomSelectionConfig["indices"] = indices atomSelectionConfig["elements"] = elements atomSelectionConfig["masses"] = masses atomSelectionConfig["names"] = names diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/MultipleChoicesConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/MultipleChoicesConfigurator.py index 39e34fb013..640a9479b3 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/MultipleChoicesConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/MultipleChoicesConfigurator.py @@ -61,20 +61,20 @@ def configure(self, value): self.error_status = f"invalid number of choices." return - indexes = [] + indices = [] for v in value: try: - indexes.append(self._choices.index(v)) + indices.append(self._choices.index(v)) except ValueError: self.error_status = f"{v} item is not a valid choice" return - if not indexes: + if not indices: self.error_status = "Empty choices selection." return - self["indexes"] = indexes - self["choices"] = [self._choices[i] for i in indexes] + self["indices"] = indices + self["choices"] = [self._choices[i] for i in indices] self["value"] = self["choices"] self.error_status = "OK" diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py index 915c01bef6..7d40a3f181 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py @@ -53,7 +53,7 @@ def update_charges( Parameters ---------- selection_dict: dict[str, Union[bool, dict]] - The selection setting to get the indexes to map the inputted + The selection setting to get the indices to map the inputted partial charge. charge: float The partial charge to map the selected atoms to. diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index 2cb99ae9be..16261b9831 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -150,8 +150,16 @@ def build_chemical_system(self, aliases): coordinates = np.empty((self._nAtoms, 3), dtype=np.float64) element_list = [self._atoms[index]["element"] for index in range(self._nAtoms)] + unique_labels = set( + [self._atoms[index]["atom_name"] for index in range(self._nAtoms)] + ) + label_dict = {label: [] for label in unique_labels} + for atom in self._atoms: + label_dict[atom["atom_name"]].append(atom["index"]) + self._chemical_system.initialise_atoms(element_list) self._chemical_system.add_bonds(self._bonds) + self._chemical_system.add_labels(label_dict) if self._pbc: boxConf = PeriodicBoxConfiguration( diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index 47f0b199c5..53af0833fd 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -93,7 +93,7 @@ class ASE(Converter): { "label": "MDANSE trajectory (filename, format)", "formats": ["MDTFormat"], - "root": "config_file", + "root": "trajectory_file", }, ) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py index 34c58379ca..8bbfaa8373 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py @@ -150,7 +150,7 @@ class CP2K(Converter): "OutputTrajectoryConfigurator", { "formats": ["MDTFormat"], - "root": "xdatcar_file", + "root": "pos_file", "label": "MDANSE trajectory (filename, format)", }, ) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py index 9e9cfbd34d..3e2e732e43 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py @@ -101,7 +101,7 @@ class ImprovedASE(Converter): { "label": "MDANSE trajectory (filename, format)", "formats": ["MDTFormat"], - "root": "config_file", + "root": "trajectory_file", }, ) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py index 02428b3774..f9c24ef2fb 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py @@ -123,14 +123,29 @@ def initialize(self): self._chemical_system = ChemicalSystem() element_list = [] + label_dict = {} - for at in self.u.atoms: + for at_number, at in enumerate(self.u.atoms): kwargs = {} for arg in ["element", "name", "type", "resname", "mass"]: if hasattr(at, arg): kwargs[arg] = getattr(at, arg) # the first out of the list above will be the main label (k, main_label) = next(iter(kwargs.items())) + # label_list will be populated too + if "resname" in kwargs: + tag = kwargs("resname") + elif "type" in kwargs: + tag = kwargs("type") + elif "name" in kwargs: + tag = kwargs("name") + else: + tag = None + if tag: + if tag in label_dict.keys(): + label_dict[tag] += [at_number] + else: + label_dict[tag] = [at_number] kwargs.pop(k) element = get_element_from_mapping( self.configuration["atom_aliases"]["value"], main_label, **kwargs @@ -143,6 +158,7 @@ def initialize(self): break element_list.append(element) self._chemical_system.initialise_atoms(element_list) + self._chemical_system.add_labels(label_dict) kwargs = { "positions_dtype": self.configuration["output_files"]["dtype"], diff --git a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py index 9caba20410..8ae0ec257d 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/VASP.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/VASP.py @@ -106,7 +106,7 @@ def initialize(self): ): for i in range(number): element = get_element_from_mapping(self._atomicAliases, symbol) - element_list.append(element_list) + element_list.append(element) self._chemical_system.initialise_atoms(element_list) # A trajectory is opened for writing. diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py b/MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py index 19bd012c7c..d6e1f52862 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py @@ -81,7 +81,7 @@ def initialize(self): # This will define the number of steps of the analysis. MUST be defined for all analysis. self.numberOfSteps = self.configuration["frames"]["number"] - # Extract the indexes corresponding to the axis selection (a=0,b=1,c=2). + # Extract the indices corresponding to the axis selection (a=0,b=1,c=2). axis_labels = self.configuration["axis"]["value"] if axis_labels == "ab": self._axisIndexes = [0, 1] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py b/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py index ed4caf0546..8daeaa8998 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py @@ -128,20 +128,20 @@ def run_step(self, index): tuple: the result of the step """ - # get selected atom indexes sublist - indexes = self.configuration["atom_selection"]["indexes"][index] - if len(indexes) == 1: + # get selected atom indices sublist + indices = self.configuration["atom_selection"]["indices"][index] + if len(indices) == 1: series = self.configuration["trajectory"][ "instance" ].read_atomic_trajectory( - indexes[0], + indices[0], first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], ) else: - selected_atoms = [self._atoms[idx] for idx in indexes] + selected_atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( selected_atoms, first=self.configuration["frames"]["first"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index eaa1b35c40..acf0ade421 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -81,7 +81,7 @@ def initialize(self): self.numberOfSteps = self.configuration["frames"]["number"] chemical_system = ChemicalSystem() - for i in range(len(self.configuration["atom_selection"]["indexes"])): + for i in range(len(self.configuration["atom_selection"]["indices"])): at = Atom(symbol="H", name="com_{:d}".format(i)) chemical_system.add_chemical_entity(at) @@ -97,7 +97,7 @@ def initialize(self): self._grouped_atoms = group_atoms( self.configuration["trajectory"]["instance"].chemical_system, - self.configuration["atom_selection"]["indexes"], + self.configuration["atom_selection"]["indices"], ) def run_step(self, index): diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py index 1d39ada070..5d65a06e5c 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py @@ -64,13 +64,13 @@ def initialize(self): ) # The collection of atoms corresponding to the atoms selected for output. - indexes = [ + indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] - self._selectedAtoms = [atoms[ind] for ind in indexes] - self._selected_indices = indexes + self._selectedAtoms = [atoms[ind] for ind in indices] + self._selected_indices = indices # The output trajectory is opened for writing. self._output_trajectory = TrajectoryWriter( @@ -83,7 +83,7 @@ def initialize(self): compression=self.configuration["output_files"]["compression"], initial_charges=[ self.configuration["trajectory"]["instance"].charges(0)[ind] - for ind in indexes + for ind in indices ], ) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py index c30e898a5b..8fde993606 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py @@ -169,7 +169,7 @@ def initialize(self): itertools.combinations_with_replacement(self._elements, 2) ) - self._indexesPerElement = self.configuration["atom_selection"].get_indexes() + self._indicesPerElement = self.configuration["atom_selection"].get_indices() for pair in self._elementsPairs: self._outputData.add( @@ -290,7 +290,7 @@ def run_step(self, index: int): dtype=np.complex64, ) - for element, idxs in list(self._indexesPerElement.items()): + for element, idxs in list(self._indicesPerElement.items()): for idx in idxs: coords = trajectory.read_atomic_trajectory( idx, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py b/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py index 4a85cd14d7..ca60d6431a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py @@ -178,11 +178,11 @@ def run_step(self, index): trajectory = self.configuration["trajectory"]["instance"] # get atom index - indexes = self.configuration["atom_selection"]["indexes"][index] + indices = self.configuration["atom_selection"]["indices"][index] if self.configuration["interpolation_order"]["value"] == 0: series = trajectory.read_configuration_trajectory( - indexes[0], + indices[0], first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], @@ -190,7 +190,7 @@ def run_step(self, index): ) else: series = trajectory.read_atomic_trajectory( - indexes[0], + indices[0], first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py b/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py index 03453f8084..9ddfcdc1b0 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py @@ -113,9 +113,9 @@ def initialize(self): self._outputData.add("r", "LineOutputVariable", (self._n_bins,), units="nm") - self._indexes_per_element = self.configuration["atom_selection"].get_indexes() + self._indices_per_element = self.configuration["atom_selection"].get_indices() - for element in self._indexes_per_element.keys(): + for element in self._indices_per_element.keys(): self._outputData.add( "dp_%s" % element, "LineOutputVariable", @@ -150,7 +150,7 @@ def run_step(self, index): dp_per_frame = {} - for k, v in self._indexes_per_element.items(): + for k, v in self._indices_per_element.items(): h = np.histogram( box_coords[v, axis_index], bins=self._n_bins, range=[0.0, 1.0] ) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py index 26c92748c4..3b87e196b3 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py @@ -90,12 +90,12 @@ def initialize(self): self.numberOfSteps = self.configuration["frames"]["number"] - self._indexes = [ + self._indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] - self._indexes = np.array(self._indexes, dtype=np.int32) + self._indices = np.array(self._indices, dtype=np.int32) self.selectedElements = self.configuration["atom_selection"]["unique_names"] @@ -111,7 +111,7 @@ def initialize(self): self.configuration["trajectory"]["instance"].chemical_system ) - self.indexToMolecule = np.array([lut[i] for i in self._indexes], dtype=np.int32) + self.indexToMolecule = np.array([lut[i] for i in self._indices], dtype=np.int32) nElements = len(self.selectedElements) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py index 818522b327..3482ee4ff4 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py @@ -145,7 +145,7 @@ def initialize(self): self.configuration["atom_selection"]["unique_names"], 2 ) ) - self._indexesPerElement = self.configuration["atom_selection"].get_indexes() + self._indicesPerElement = self.configuration["atom_selection"].get_indices() for pair in self._elementsPairs: self._outputData.add( @@ -217,7 +217,7 @@ def run_step(self, index): coords = traj.configuration(frame)["coordinates"] - for element, idxs in self._indexesPerElement.items(): + for element, idxs in self._indicesPerElement.items(): selectedCoordinates = np.take(coords, idxs, axis=0) rho[element][i, :] = np.sum( np.exp(1j * np.dot(selectedCoordinates, qVectors)), axis=0 diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py index 63e937560c..7293ec6975 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py @@ -197,20 +197,20 @@ def run_step(self, index): #. atomicSF (np.array): The atomic structure factor """ - indexes = self.configuration["atom_selection"]["indexes"][index] + indices = self.configuration["atom_selection"]["indices"][index] - if len(indexes) == 1: + if len(indices) == 1: series = self.configuration["trajectory"][ "instance" ].read_atomic_trajectory( - indexes[0], + indices[0], first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], ) else: - selected_atoms = [self._atoms[idx] for idx in indexes] + selected_atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( selected_atoms, first=self.configuration["frames"]["first"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Eccentricity.py b/MDANSE/Src/MDANSE/Framework/Jobs/Eccentricity.py index e42c70f27c..113f955781 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Eccentricity.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Eccentricity.py @@ -79,10 +79,10 @@ def initialize(self): self._atoms = sorted_atoms( self.configuration["trajectory"]["instance"].chemical_system.atom_list ) - self._indexes = np.array( + self._indices = np.array( [ idx - for idxs in self._configuration["atom_selection"]["indexes"] + for idxs in self._configuration["atom_selection"]["indices"] for idx in idxs ] ) @@ -107,7 +107,7 @@ def run_step(self, index: int): conf = self.configuration["trajectory"]["instance"].configuration(frameIndex) conf = conf.contiguous_configuration() - series = conf["coordinates"][self._indexes, :] + series = conf["coordinates"][self._indices, :] com = center_of_mass(series, masses=self._selectionMasses) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py index 164a5b93ce..f96fda0465 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py @@ -151,8 +151,8 @@ def run_step(self, index): """ # get atom index - indexes = self.configuration["atom_selection"]["indexes"][index] - atoms = [self._atoms[idx] for idx in indexes] + indices = self.configuration["atom_selection"]["indices"][index] + atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( atoms, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py index 2fd0b0fe77..1f9f14fdf2 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py @@ -200,8 +200,8 @@ def run_step(self, index): """ # get atom index - indexes = self.configuration["atom_selection"]["indexes"][index] - atoms = [self._atoms[idx] for idx in indexes] + indices = self.configuration["atom_selection"]["indices"][index] + atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( atoms, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py index 79532e8728..cddda4c8d7 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py @@ -124,12 +124,12 @@ def run_step(self, index): #. atomicGACF (np.array): the calculated auto-correlation function for the index """ - indexes = self.configuration["atom_selection"]["indexes"][index] + indices = self.configuration["atom_selection"]["indices"][index] series = self.configuration["trajectory"][ "instance" ].read_configuration_trajectory( - indexes[0], + indices[0], first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py index b0cc366cf1..6dae984a8b 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py @@ -90,14 +90,14 @@ def initialize(self): self.configuration["trajectory"]["instance"].chemical_system.atom_list ) self._selected_atoms = [] - for indexes in self.configuration["atom_selection"]["indexes"]: - for idx in indexes: + for indices in self.configuration["atom_selection"]["indices"]: + for idx in indices: self._selected_atoms.append(atoms[idx]) self._selected_atoms = AtomGroup(self._selected_atoms) self._reference_atoms = [] - for indexes in self.configuration["reference_selection"]["indexes"]: - for idx in indexes: + for indices in self.configuration["reference_selection"]["indices"]: + for idx in indices: self._reference_atoms.append(atoms[idx]) self._reference_atoms = AtomGroup(self._reference_atoms) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py b/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py index 72696e8968..7612b05a16 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py @@ -148,20 +148,20 @@ def run_step(self, index): tuple: the result of the step """ - # get selected atom indexes sublist - indexes = self.configuration["atom_selection"]["indexes"][index] - if len(indexes) == 1: + # get selected atom indices sublist + indices = self.configuration["atom_selection"]["indices"][index] + if len(indices) == 1: series = self.configuration["trajectory"][ "instance" ].read_atomic_trajectory( - indexes[0], + indices[0], first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], ) else: - selected_atoms = [self._atoms[idx] for idx in indexes] + selected_atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( selected_atoms, first=self.configuration["frames"]["first"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/MolecularTrace.py b/MDANSE/Src/MDANSE/Framework/Jobs/MolecularTrace.py index 6a284c4816..cae1ed2420 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/MolecularTrace.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/MolecularTrace.py @@ -133,9 +133,9 @@ def initialize(self): main_result=True, ) - self._indexes = [ + self._indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] @@ -158,7 +158,7 @@ def run_step(self, index): resolution = self.configuration["spatial_resolution"]["value"] indices = np.floor( - (conf["coordinates"][self._indexes, :] - self.min.reshape((1, 3))) + (conf["coordinates"][self._indices, :] - self.min.reshape((1, 3))) / resolution ).astype(int) unique_indices, counts = np.unique(indices, return_counts=True, axis=0) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py index 5f6182915c..b1b4d984a9 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py @@ -131,8 +131,8 @@ def run_step(self, index): """ # get atom index - indexes = self.configuration["atom_selection"]["indexes"][index] - atoms = [self._atoms[idx] for idx in indexes] + indices = self.configuration["atom_selection"]["indices"][index] + atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( atoms, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py b/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py index eaa5eb2883..a2051dd42a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py @@ -173,8 +173,8 @@ def run_step(self, index): trajectory = self.configuration["trajectory"]["instance"] # get atom index - indexes = self.configuration["atom_selection"]["indexes"][index] - atoms = [self._atoms[idx] for idx in indexes] + indices = self.configuration["atom_selection"]["indices"][index] + atoms = [self._atoms[idx] for idx in indices] series = trajectory.read_com_trajectory( atoms, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RadiusOfGyration.py b/MDANSE/Src/MDANSE/Framework/Jobs/RadiusOfGyration.py index 00931c72f5..82a0333bab 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RadiusOfGyration.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RadiusOfGyration.py @@ -81,9 +81,9 @@ def initialize(self): main_result=True, ) - self._indexes = [ + self._indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] @@ -113,7 +113,7 @@ def run_step(self, index): conf = self.configuration["trajectory"]["instance"].configuration(frameIndex) rog = radius_of_gyration( - conf["coordinates"][self._indexes, :], masses=self._masses, root=True + conf["coordinates"][self._indices, :], masses=self._masses, root=True ) return index, rog diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py index 9835059271..5bc7f433a2 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py @@ -125,9 +125,9 @@ def initialize(self): self._groups = [] for i in range(self.configuration["atom_selection"]["selection_length"]): - indexes = self.configuration["atom_selection"]["indexes"][i] + indices = self.configuration["atom_selection"]["indices"][i] self._groups.append( - AtomCluster("", [atoms[idx] for idx in indexes], parentless=True) + AtomCluster("", [atoms[idx] for idx in indices], parentless=True) ) self.numberOfSteps = len(self._groups) @@ -140,8 +140,8 @@ def initialize(self): unitCell = trajectory.unit_cell(self.referenceFrame) selectedAtoms = [] - for indexes in self.configuration["atom_selection"]["indexes"]: - for idx in indexes: + for indices in self.configuration["atom_selection"]["indices"]: + for idx in indices: selectedAtoms.append(atoms[idx]) # Create trajectory @@ -260,7 +260,7 @@ def finalize(self): # Loop over the groups. for comp in range(self.configuration["atom_selection"]["selection_length"]): - aIndexes = self.configuration["atom_selection"]["indexes"][comp] + aIndexes = self.configuration["atom_selection"]["indices"][comp] outputFile.attrs["info"] += "Group %s: %s\n" % ( comp, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py index 3c59460640..a98b8e0da6 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py @@ -123,8 +123,8 @@ def run_step(self, index): @type index: int. """ - indexes = self.configuration["atom_selection"]["indexes"][index] - atoms = [self._atoms[idx] for idx in indexes] + indices = self.configuration["atom_selection"]["indices"][index] + atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( atoms, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py index f161da2b67..ae2991180d 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py @@ -71,17 +71,17 @@ def initialize(self): self.numberOfSteps = self.configuration["atom_selection"]["selection_length"] - # Will store the indexes. - indexes = [ + # Will store the indices. + indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] if self.configuration["grouping_level"]["value"] == "atom": - self._outputData.add("indexes", "LineOutputVariable", indexes) + self._outputData.add("indices", "LineOutputVariable", indices) else: self._outputData.add( - "indexes", + "indices", "LineOutputVariable", self.configuration["grouping_level"]["group_indices"], ) @@ -91,7 +91,7 @@ def initialize(self): "rmsf", "LineOutputVariable", (self.configuration["atom_selection"]["selection_length"],), - axis="indexes", + axis="indices", units="nm", main_result=True, ) @@ -111,8 +111,8 @@ def run_step(self, index): #. rmsf (np.array): the calculated root mean square fluctuation for atom index """ # read the particle trajectory - indexes = self.configuration["atom_selection"]["indexes"][index] - atoms = [self._atoms[idx] for idx in indexes] + indices = self.configuration["atom_selection"]["indices"][index] + atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( atoms, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py index 0e116da36a..5496c2c3ad 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py @@ -102,7 +102,7 @@ def initialize(self): # The solid angle increment used to convert the sas from a number of accessible point to a surface. self.solidAngleIncr = 4.0 * np.pi / len(self.spherePoints) - # A mapping between the atom indexes and covalent_radius radius for the whole universe. + # A mapping between the atom indices and covalent_radius radius for the whole universe. self.vdwRadii = dict( [ ( @@ -122,9 +122,9 @@ def initialize(self): for k, v in self.vdwRadii.items(): self.vdwRadii_list[k] = np.array([k, v])[:] - self._indexes = [ + self._indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] @@ -145,10 +145,10 @@ def run_step(self, index): # The configuration is made continuous. conf = conf.continuous_configuration() - # Loop over the indexes of the selected atoms for the sas calculation. + # Loop over the indices of the selected atoms for the sas calculation. sas = sas_fast_calc.sas( conf["coordinates"], - self._indexes, + self._indices, self.vdwRadii_list, self.spherePoints, self.configuration["probe_radius"]["value"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index 616da46f2c..54e0ac264c 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -110,20 +110,20 @@ def initialize(self): ) # The collection of atoms corresponding to the atoms selected for output. - indexes = [ + indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] - self._indices = indexes - self._selectedAtoms = [atoms[ind] for ind in indexes] + self._indices = indices + self._selectedAtoms = [atoms[ind] for ind in indices] elements = self.configuration["atom_selection"]["elements"] new_chemical_system = ChemicalSystem("Edited system") new_chemical_system.from_element_list([entry[0] for entry in elements]) if self.configuration["molecule_tolerance"]["use_it"]: tolerance = self.configuration["molecule_tolerance"]["value"] - conn = Connectivity(trajectory=self._input_trajectory, selection=indexes) + conn = Connectivity(trajectory=self._input_trajectory, selection=indices) conn.find_molecules(tolerance=tolerance) conn.add_bond_information() new_chemical_system.rebuild(conn._molecules) @@ -131,7 +131,7 @@ def initialize(self): self.configuration["frames"]["value"][0] ) conf = conf.contiguous_configuration() - coords = conf.coordinates[indexes] + coords = conf.coordinates[indices] if conf.is_periodic: com_conf = PeriodicRealConfiguration( new_chemical_system, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py index a9abb4765e..49c57ad6fa 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py @@ -67,13 +67,13 @@ def initialize(self): ) # The collection of atoms corresponding to the atoms selected for output. - indexes = [ + indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] - self._selectedAtoms = [atoms[ind] for ind in indexes] - self._selection_indices = indexes + self._selectedAtoms = [atoms[ind] for ind in indices] + self._selection_indices = indices # The output trajectory is opened for writing. self._outputTraj = TrajectoryWriter( @@ -86,7 +86,7 @@ def initialize(self): compression=self.configuration["output_files"]["compression"], initial_charges=[ self.configuration["trajectory"]["instance"].charges(0)[ind] - for ind in indexes + for ind in indices ], ) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py index acc6d3ac62..d2b529c247 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py @@ -175,13 +175,13 @@ def initialize(self): lut = atom_index_to_molecule_index( self.configuration["trajectory"]["instance"].chemical_system ) - self._indexes = [ + self._indices = [ idx - for idxs in self.configuration["atom_selection"]["indexes"] + for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] - self._indexes = np.array(self._indexes, dtype=np.int32) - self.indexToMolecule = np.array([lut[i] for i in self._indexes], dtype=np.int32) + self._indices = np.array(self._indices, dtype=np.int32) + self.indexToMolecule = np.array([lut[i] for i in self._indices], dtype=np.int32) self.indexToSymbol = np.array( [ self.selectedElements.index(name) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py index 5325ae42ef..e483d6f2e8 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py @@ -189,7 +189,7 @@ def run_step(self, atm_index: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: last = self.configuration["frames"]["last"] + 1 step = self.configuration["frames"]["step"] - idx = self.configuration["atom_selection"]["indexes"][atm_index][0] + idx = self.configuration["atom_selection"]["indices"][atm_index][0] series = self.configuration["trajectory"]["instance"].read_atomic_trajectory( idx, first=first, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py index 0ce2d9681e..68997fb241 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py @@ -158,11 +158,11 @@ def run_step(self, index): trajectory = self.configuration["trajectory"]["instance"] # get atom index - indexes = self.configuration["atom_selection"]["indexes"][index] + indices = self.configuration["atom_selection"]["indices"][index] if self.configuration["interpolation_order"]["value"] == 0: series = trajectory.read_configuration_trajectory( - indexes[0], + indices[0], first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], @@ -170,7 +170,7 @@ def run_step(self, index): ) else: series = trajectory.read_atomic_trajectory( - indexes[0], + indices[0], first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 4a1e6df67a..3f31f2c05e 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -16,7 +16,7 @@ from __future__ import annotations import abc import copy -from typing import Union, TYPE_CHECKING +from typing import Union, TYPE_CHECKING, List import numpy as np from numpy.typing import ArrayLike @@ -334,7 +334,7 @@ def to_real_configuration(self) -> PeriodicRealConfiguration: def atoms_in_shell( self, ref: int, mini: float = 0.0, maxi: float = 10.0 - ) -> list[Atom]: + ) -> List[int]: """ Returns all atoms found in a shell around a reference atom. The shell is a (hollow) sphere around the reference atom defined by parameters mini and maxi. All atoms within the sphere with radius maxi but not within that of @@ -355,15 +355,11 @@ def atoms_in_shell( :rtype: list """ - indexes = atoms_in_shell.atoms_in_shell_box( + indices = atoms_in_shell.atoms_in_shell_box( self._variables["coordinates"].astype(np.float64), ref, mini, maxi ) - atom_list = self._chemical_system.atom_list - - selected_atoms = [atom_list[idx] for idx in indexes] - - return selected_atoms + return indices def contiguous_configuration(self) -> PeriodicBoxConfiguration: """ @@ -373,21 +369,17 @@ def contiguous_configuration(self) -> PeriodicBoxConfiguration: :rtype: :class: `MDANSE.MolecularDynamics.Configuration.PeriodicBoxConfiguration` """ - indexes = [] - for ce in self._chemical_system.chemical_entities: - indexes.append([at.index for at in ce.atom_list]) + indices = self._chemical_system._atom_indices contiguous_coords = contiguous_coordinates.contiguous_coordinates_box( - self._variables["coordinates"], self._unit_cell.transposed_direct, indexes + self._variables["coordinates"], self._unit_cell.transposed_direct, indices ) conf = self.clone() conf._variables["coordinates"] = contiguous_coords return conf - def contiguous_offsets( - self, chemical_entities: list[_ChemicalEntity] = None - ) -> np.ndarray: + def contiguous_offsets(self, indices: list[int] = None) -> np.ndarray: """ Returns the contiguity offsets for a list of chemical entities. @@ -398,33 +390,15 @@ def contiguous_offsets( :return: the offsets :rtype: numpy.ndarray """ - - if chemical_entities is None: - chemical_entities = self._chemical_system.chemical_entities - else: - for i, ce in enumerate(chemical_entities): - root = ce.root_chemical_system - if root is not self._chemical_system: - raise ConfigurationError( - "All the entities provided in the chemical_entities parameter must belong " - "to the chemical system registered with this configuration, which is " - f"{self._chemical_system.name}. However, the entity at index {i}, " - f"{str(ce)}, is in chemical system " - f"{root.name if root is not None else None}.\nExpected chemical system: " - f"{repr(self._chemical_system)}\nActual chemical system: {repr(root)}\n" - f"Faulty chemical entity: {repr(ce)}" - ) - - indexes = [] - for ce in chemical_entities: - indexes.append([at.index for at in ce.atom_list]) + if indices is None: + indices = self._chemical_system._atom_indices offsets = contiguous_coordinates.contiguous_offsets_box( self._variables["coordinates"][ - [item for sublist in indexes for item in sublist] + [item for sublist in indices for item in sublist] ], self._unit_cell.transposed_direct, - indexes, + indices, ) return offsets @@ -474,7 +448,7 @@ def to_real_coordinates(self) -> np.ndarray: def atoms_in_shell( self, ref: int, mini: float = 0.0, maxi: float = 10.0 - ) -> list[Atom]: + ) -> list[int]: """ Returns all atoms found in a shell around a reference atom. The shell is a (hollow) sphere around the reference atom defined by parameters mini and maxi. All atoms within the sphere with radius maxi but not within that of @@ -491,11 +465,11 @@ def atoms_in_shell( :param maxi: the outer radius of the shell :type maxi: float - :return: list of atoms within the defined shell + :return: list of atom indices within the defined shell :rtype: list """ - indexes = atoms_in_shell.atoms_in_shell_real( + indices = atoms_in_shell.atoms_in_shell_real( self._variables["coordinates"].astype(np.float64), self._unit_cell.transposed_direct, self._unit_cell.transposed_inverse, @@ -504,11 +478,7 @@ def atoms_in_shell( maxi, ) - atom_list = self._chemical_system.atom_list - - selected_atoms = [atom_list[idx] for idx in indexes] - - return selected_atoms + return indices def contiguous_configuration(self) -> PeriodicRealConfiguration: """ @@ -518,15 +488,13 @@ def contiguous_configuration(self) -> PeriodicRealConfiguration: :rtype: :class: `MDANSE.MolecularDynamics.Configuration.PeriodicBoxConfiguration` """ - indexes = [] - for ce in self._chemical_system.chemical_entities: - indexes.append([at.index for at in ce.atom_list]) + indices = self._chemical_system._atom_indices contiguous_coords = contiguous_coordinates.contiguous_coordinates_real( self._variables["coordinates"], self._unit_cell.transposed_direct, self._unit_cell.transposed_inverse, - indexes, + indices, ) conf = self.clone() @@ -552,9 +520,7 @@ def continuous_configuration(self) -> PeriodicRealConfiguration: conf._variables["coordinates"] = contiguous_coords return conf - def contiguous_offsets( - self, chemical_entities: Union[None, list[_ChemicalEntity]] = None - ) -> np.ndarray: + def contiguous_offsets(self, indices: List[int] = None) -> np.ndarray: """ Returns the contiguity offsets for a list of chemical entities. @@ -566,32 +532,16 @@ def contiguous_offsets( :rtype: numpy.ndarray """ - if chemical_entities is None: - chemical_entities = self._chemical_system.chemical_entities - else: - for i, ce in enumerate(chemical_entities): - root = ce.root_chemical_system - if root is not self._chemical_system: - raise ConfigurationError( - "All the entities provided in the chemical_entities parameter must belong " - "to the chemical system registered with this configuration, which is " - f"{self._chemical_system.name}. However, the entity at index {i}, " - f"{str(ce)}, is in chemical system " - f"{root.name if root is not None else None}.\nExpected chemical system: " - f"{repr(self._chemical_system)}\nActual chemical system: {repr(root)}\n" - f"Faulty chemical entity: {repr(ce)}" - ) - indexes = [] - for ce in chemical_entities: - indexes.append([at.index for at in ce.atom_list]) + if indices is None: + indices = self._chemical_system._atom_indices offsets = contiguous_coordinates.contiguous_offsets_real( self._variables["coordinates"][ - [item for sublist in indexes for item in sublist] + [item for sublist in indices for item in sublist] ], self._unit_cell.transposed_direct, self._unit_cell.transposed_inverse, - indexes, + indices, ) return offsets @@ -643,7 +593,7 @@ def to_real_coordinates(self) -> np.ndarray: def atoms_in_shell( self, ref: int, mini: float = 0.0, maxi: float = 10.0 - ) -> list[Atom]: + ) -> List[int]: """ Returns all atoms found in a shell around a reference atom. The shell is a (hollow) sphere around the reference atom defined by parameters mini and maxi. All atoms within the sphere with radius maxi but not within that of @@ -664,15 +614,11 @@ def atoms_in_shell( :rtype: list """ - indexes = atoms_in_shell.atoms_in_shell_nopbc( + indices = atoms_in_shell.atoms_in_shell_nopbc( self._variables["coordinates"].astype(np.float64), ref, mini, maxi ) - atom_list = self._chemical_system.atom_list - - selected_atoms = [atom_list[idx] for idx in indexes] - - return selected_atoms + return indices def contiguous_configuration(self) -> RealConfiguration: """ @@ -692,9 +638,7 @@ def continuous_configuration(self) -> RealConfiguration: """ return self - def contiguous_offsets( - self, chemical_entities: Union[None, list[_ChemicalEntity]] = None - ) -> np.ndarray: + def contiguous_offsets(self, indices: List[int] = None) -> np.ndarray: """ Returns the contiguity offsets for a list of chemical entities, which are always zero for every atom. @@ -706,27 +650,10 @@ def contiguous_offsets( :rtype: numpy.ndarray """ - if chemical_entities is None: - chemical_entities = self._chemical_system.chemical_entities - else: - for j, ce in enumerate(chemical_entities): - root = ce.root_chemical_system - if root is not self._chemical_system: - raise ConfigurationError( - "All the entities provided in the chemical_entities parameter must belong " - "to the chemical system registered with this configuration, which is " - f"{self._chemical_system.name}. However, the entity at index {j}, " - f"{str(ce)}, is in chemical system " - f"{root.name if root is not None else None}.\nExpected chemical system: " - f"{repr(self._chemical_system)}\nActual chemical system: {repr(root)}\n" - f"Faulty chemical entity: {repr(ce)}" - ) - - number_of_particles = sum( - [ce.total_number_of_atoms for ce in chemical_entities] - ) + if indices is None: + indices = self._chemical_system._atom_indices - offsets = np.zeros((number_of_particles, 3)) + offsets = np.zeros((len(indices), 3)) return offsets @@ -736,8 +663,7 @@ def contiguous_offsets( n_atoms = 2 cs = ChemicalSystem() - for i in range(n_atoms): - cs.add_chemical_entity(Atom(symbol="H")) + cs.initialise_atoms(["H", "H"]) coordinates = np.empty((n_atoms, 3), dtype=float) coordinates[0, :] = [1, 1, 1] diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index 62b899706b..5a475c6e4b 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -346,7 +346,7 @@ def read_com_trajectory( if last is None: last = len(self) - indexes = [at.index for at in atoms] + indices = [at.index for at in atoms] masses = np.array( [ ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") @@ -355,7 +355,7 @@ def read_com_trajectory( ) frames = np.array([self.coordinates(fnum) for fnum in range(first, last, step)]) - coords = frames[:, indexes, :].astype(np.float64) + coords = frames[:, indices, :].astype(np.float64) if coords.ndim == 2: coords = coords[np.newaxis, :, :] @@ -377,7 +377,7 @@ def read_com_trajectory( top_lvl_chemical_entities = set( [at.top_level_chemical_entity for at in atoms] ) - top_lvl_chemical_entities_indexes = [ + top_lvl_chemical_entities_indices = [ [at.index for at in e.atom_list] for e in top_lvl_chemical_entities ] bonds = {} @@ -390,15 +390,15 @@ def read_com_trajectory( direct_cells, inverse_cells, masses, - top_lvl_chemical_entities_indexes, - indexes, + top_lvl_chemical_entities_indices, + indices, bonds, box_coordinates=box_coordinates, ) else: com_traj = np.sum( - coords[:, indexes, :] * masses[np.newaxis, :, np.newaxis], axis=1 + coords[:, indices, :] * masses[np.newaxis, :, np.newaxis], axis=1 ) com_traj /= np.sum(masses) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py index 9e8619abcb..5cc841e01d 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py @@ -129,7 +129,7 @@ def find_atoms_in_molecule( chemical_system: ChemicalSystem, entity_name: str, atom_names: list[str], - indexes: bool = False, + indices: bool = False, ) -> list[list[Union[Atom, int]]]: """ Finds all chemical entities of the provided name within the chemical system, and then retrieves all atoms from each @@ -148,10 +148,10 @@ def find_atoms_in_molecule( :param atom_names: the list of atom names to search :type atom_names: list - :param indexes: if True the indexes of the atoms will be returned otherwise the Atom instances will be returned - :type indexes: bool + :param indices: if True the indices of the atoms will be returned otherwise the Atom instances will be returned + :type indices: bool - :return: the list of indexes or atom instances found + :return: the list of indices or atom instances found :rtype: list :Example: @@ -173,7 +173,7 @@ def find_atoms_in_molecule( >>> # Searching for atoms that do not exist in the molecules of the specified name returns a list of empty lists >>> find_atoms_in_molecule(cs, 'water', ['INVALID']) [[], []] - >>> # Setting the indexes parameter to True causes indices to be returned instead of atom objects + >>> # Setting the indices parameter to True causes indices to be returned instead of atom objects >>> find_atoms_in_molecule(cs, 'water', ['HW2', 'HW1'], True) [[1, 2], [4, 5]] """ @@ -193,7 +193,7 @@ def find_atoms_in_molecule( except ValueError: match.append([]) - if indexes is True: + if indices is True: match = [[at.index for at in at_list] for at_list in match] return match @@ -249,7 +249,7 @@ def group_atoms( :param chemical_system: the chemical system whose atoms are to be grouped :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` - :param groups: the nested list of indexes, each sublist defining a group + :param groups: the nested list of indices, each sublist defining a group :type groups: list :return: list of atom groups as specified diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index 958020e790..ef2e59e9fb 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -347,7 +347,7 @@ def read_com_trajectory( if last is None: last = len(self) - indexes = [at.index for at in atoms] + indices = [at.index for at in atoms] try: masses = self._h5_file["/particles/all/mass/value"][:].astype(np.float64) except KeyError: @@ -392,7 +392,7 @@ def read_com_trajectory( top_lvl_chemical_entities = set( [at.top_level_chemical_entity for at in atoms] ) - top_lvl_chemical_entities_indexes = [ + top_lvl_chemical_entities_indices = [ [at.index for at in e.atom_list] for e in top_lvl_chemical_entities ] bonds = {} @@ -405,15 +405,15 @@ def read_com_trajectory( direct_cells, inverse_cells, masses, - top_lvl_chemical_entities_indexes, - indexes, + top_lvl_chemical_entities_indices, + indices, bonds, box_coordinates=box_coordinates, ) else: com_traj = np.sum( - coords[:, indexes, :] * masses[np.newaxis, :, np.newaxis], axis=1 + coords[:, indices, :] * masses[np.newaxis, :, np.newaxis], axis=1 ) com_traj /= np.sum(masses) diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 8a25061a31..663e06ef6f 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -264,7 +264,7 @@ def read_com_trajectory( if last is None: last = len(self) - indexes = [at.index for at in atoms] + indices = [at.index for at in atoms] try: masses = np.array( [self.get_atom_property(at.symbol, "atomic_weight") for at in atoms] @@ -290,7 +290,7 @@ def read_com_trajectory( top_lvl_chemical_entities = set( [at.top_level_chemical_entity for at in atoms] ) - top_lvl_chemical_entities_indexes = [ + top_lvl_chemical_entities_indices = [ [at.index for at in e.atom_list] for e in top_lvl_chemical_entities ] bonds = {} @@ -303,15 +303,15 @@ def read_com_trajectory( direct_cells, inverse_cells, masses, - top_lvl_chemical_entities_indexes, - indexes, + top_lvl_chemical_entities_indices, + indices, bonds, box_coordinates=box_coordinates, ) else: com_traj = np.sum( - coords[:, indexes, :] * masses[np.newaxis, :, np.newaxis], axis=1 + coords[:, indices, :] * masses[np.newaxis, :, np.newaxis], axis=1 ) com_traj /= np.sum(masses) From 2e2942b34b935687f388ebebb42d223e3920b3ab Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 26 Nov 2024 12:26:59 +0000 Subject: [PATCH 15/82] Remove Graph.py --- MDANSE/Extensions/contiguous_coordinates.pyx | 26 +--- .../Configurators/XTDFileConfigurator.py | 1 - MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 1 - .../Framework/Converters/ImprovedASE.py | 1 - .../Src/MDANSE/Framework/Converters/LAMMPS.py | 1 - MDANSE/Src/MDANSE/Mathematics/Graph.py | 104 -------------- .../MDANSE/MolecularDynamics/Configuration.py | 129 ++++-------------- MDANSE/Tests/UnitTests/test_configuration.py | 25 ---- MDANSE/setup.py | 5 - 9 files changed, 27 insertions(+), 266 deletions(-) delete mode 100644 MDANSE/Src/MDANSE/Mathematics/Graph.py diff --git a/MDANSE/Extensions/contiguous_coordinates.pyx b/MDANSE/Extensions/contiguous_coordinates.pyx index 92bb9aa539..a28b63890f 100644 --- a/MDANSE/Extensions/contiguous_coordinates.pyx +++ b/MDANSE/Extensions/contiguous_coordinates.pyx @@ -251,7 +251,7 @@ def continuous_coordinates( ndarray[np.float64_t, ndim=2] coords not None, ndarray[np.float64_t, ndim=2] cell not None, ndarray[np.float64_t, ndim=2] rcell not None, - chemical_system, + index_list, selected_indexes=None): cdef int ref_idx @@ -260,32 +260,10 @@ def continuous_coordinates( cdef np.ndarray[np.int8_t] processed = np.zeros((coords.shape[0],), dtype=np.int8) - old_recursionlimit = sys.getrecursionlimit() - sys.setrecursionlimit(100000) - - # Retrieve the top level chemical entities to which belong each of the selected atom - atoms = chemical_system.atom_list - if selected_indexes is None: - selected_indexes = [at.index for at in atoms] - - chemical_entities = set([atoms[idx].top_level_chemical_entity for idx in selected_indexes]) - - # Set the bond network for these chemical entities - bonds = {} - chemical_entities_indexes = [] - for ce in chemical_entities: - for at in ce.atom_list: - bonds[at.index] = [bat.index for bat in at.bonds] - chemical_entities_indexes.append(at.index) - - chemical_entities_indexes.sort() - - for idx in chemical_entities_indexes: + for idx in index_list: _recursive_contiguity(continuous_coords, cell, rcell, processed, bonds, idx) - sys.setrecursionlimit(old_recursionlimit) - return continuous_coords[selected_indexes,:] diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index 16261b9831..b2a6ff75be 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -25,7 +25,6 @@ RealConfiguration, ) from MDANSE.MolecularDynamics.UnitCell import UnitCell -from MDANSE.Mathematics.Graph import Graph from MDANSE.Framework.Configurators.FileWithAtomDataConfigurator import ( FileWithAtomDataConfigurator, ) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index 53af0833fd..e28b106afe 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -27,7 +27,6 @@ from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure -from MDANSE.Mathematics.Graph import Graph from MDANSE.MolecularDynamics.Configuration import ( PeriodicBoxConfiguration, PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py index 3e2e732e43..df6f701a22 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py @@ -23,7 +23,6 @@ from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure -from MDANSE.Mathematics.Graph import Graph from MDANSE.MolecularDynamics.Configuration import ( PeriodicBoxConfiguration, PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 85267bd353..3670b035de 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -22,7 +22,6 @@ from MDANSE.Core.Error import Error from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure -from MDANSE.Mathematics.Graph import Graph from MDANSE.MolecularDynamics.Configuration import ( PeriodicBoxConfiguration, PeriodicRealConfiguration, diff --git a/MDANSE/Src/MDANSE/Mathematics/Graph.py b/MDANSE/Src/MDANSE/Mathematics/Graph.py deleted file mode 100644 index 3f69613584..0000000000 --- a/MDANSE/Src/MDANSE/Mathematics/Graph.py +++ /dev/null @@ -1,104 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import collections - - -class Node(object): - def __init__(self, name, **kwargs): - self._name = name - self._links = set() - for k, v in list(kwargs.items()): - setattr(self, k, v) - - @property - def name(self): - return self._name - - @property - def links(self): - return self._links - - def add_link(self, other): - self._links.add(other) - other._links.add(self) - - -class Graph(object): - def __init__(self): - self._nodes = collections.OrderedDict() - - @property - def nodes(self): - return self._nodes - - def add_node(self, name, **kwargs): - self._nodes[name] = Node(name, **kwargs) - - def add_link(self, source, target): - self._nodes[source].add_link(self._nodes[target]) - - def build_connected_components(self): - # List of connected components found. The order is random. - result = [] - - # Make a copy of the set, so we can modify it. - nodes = [self._nodes[k] for k in sorted(self._nodes.keys())] - nodes.reverse() - - # Iterate while we still have nodes to process. - while nodes: - # Get a random node and remove it from the global set. - n = nodes.pop() - - # This set will contain the next group of nodes connected to each other. - group = set([n]) - - # Build a queue with this node in it. - queue = [n] - - # Iterate the queue. - # When it's empty, we finished visiting a group of connected nodes. - while queue: - # Consume the next item from the queue. - n = queue.pop(0) - - # Fetch the neighbors. - neighbors = n.links - - # Remove the neighbors we already visited. - neighbors.difference_update(group) - - # Remove the remaining nodes from the global set. - for neigh in neighbors: - if neigh in nodes: - nodes.remove(neigh) - - # Add them to the group of connected nodes. - group.update(neighbors) - - # Add them to the queue, so we visit them in the next iterations. - queue.extend(neighbors) - - # Sort the group - group = list(group) - group.sort(key=lambda n: n.name) - - # Add the group to the list of groups. - result.append(group) - - # Return the list of groups. - return result diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 3f31f2c05e..bb1bbc6cad 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -17,6 +17,7 @@ import abc import copy from typing import Union, TYPE_CHECKING, List +from functools import reduce import numpy as np from numpy.typing import ArrayLike @@ -25,7 +26,7 @@ from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Mathematics.Transformation import RigidBodyTransformation from MDANSE.MolecularDynamics.UnitCell import UnitCell -from MDANSE.Extensions import atoms_in_shell, contiguous_coordinates +from MDANSE.Extensions import contiguous_coordinates class ConfigurationError(Exception): @@ -332,35 +333,6 @@ def to_real_configuration(self) -> PeriodicRealConfiguration: return real_conf - def atoms_in_shell( - self, ref: int, mini: float = 0.0, maxi: float = 10.0 - ) -> List[int]: - """ - Returns all atoms found in a shell around a reference atom. The shell is a (hollow) sphere around the reference - atom defined by parameters mini and maxi. All atoms within the sphere with radius maxi but not within that of - radius mini are returned. Atoms that are exactly mini or maxi distance away from the reference atom ARE counted - For more details, see :func: `MDANSE.Extensions.atoms_in_shell.atoms_in_shell_box`, which is called under the - hood. - - :param ref: the index of the reference atom - :type ref: int - - :param mini: the inner radius of the shell - :type mini: float - - :param maxi: the outer radius of the shell - :type maxi: float - - :return: list of atoms within the defined shell - :rtype: list - """ - - indices = atoms_in_shell.atoms_in_shell_box( - self._variables["coordinates"].astype(np.float64), ref, mini, maxi - ) - - return indices - def contiguous_configuration(self) -> PeriodicBoxConfiguration: """ Return a configuration with chemical entities made contiguous. @@ -369,10 +341,14 @@ def contiguous_configuration(self) -> PeriodicBoxConfiguration: :rtype: :class: `MDANSE.MolecularDynamics.Configuration.PeriodicBoxConfiguration` """ - indices = self._chemical_system._atom_indices + indices_grouped = reduce( + list.__add__, self._chemical_system._clusters.values(), [] + ) contiguous_coords = contiguous_coordinates.contiguous_coordinates_box( - self._variables["coordinates"], self._unit_cell.transposed_direct, indices + self._variables["coordinates"], + self._unit_cell.transposed_direct, + indices_grouped, ) conf = self.clone() @@ -391,14 +367,16 @@ def contiguous_offsets(self, indices: list[int] = None) -> np.ndarray: :rtype: numpy.ndarray """ if indices is None: - indices = self._chemical_system._atom_indices + indices_grouped = reduce( + list.__add__, self._chemical_system._clusters.values(), [] + ) offsets = contiguous_coordinates.contiguous_offsets_box( self._variables["coordinates"][ [item for sublist in indices for item in sublist] ], self._unit_cell.transposed_direct, - indices, + indices_grouped, ) return offsets @@ -446,40 +424,6 @@ def to_real_coordinates(self) -> np.ndarray: """ return self._variables["coordinates"] - def atoms_in_shell( - self, ref: int, mini: float = 0.0, maxi: float = 10.0 - ) -> list[int]: - """ - Returns all atoms found in a shell around a reference atom. The shell is a (hollow) sphere around the reference - atom defined by parameters mini and maxi. All atoms within the sphere with radius maxi but not within that of - radius mini are returned. Atoms that are exactly mini or maxi distance away from the reference atom ARE counted - For more details, see :func: `MDANSE.Extensions.atoms_in_shell.atoms_in_shell_real`, which is called under the - hood. - - :param ref: the index of the reference atom - :type ref: int - - :param mini: the inner radius of the shell - :type mini: float - - :param maxi: the outer radius of the shell - :type maxi: float - - :return: list of atom indices within the defined shell - :rtype: list - """ - - indices = atoms_in_shell.atoms_in_shell_real( - self._variables["coordinates"].astype(np.float64), - self._unit_cell.transposed_direct, - self._unit_cell.transposed_inverse, - ref, - mini, - maxi, - ) - - return indices - def contiguous_configuration(self) -> PeriodicRealConfiguration: """ Return a configuration with chemical entities made contiguous. @@ -488,13 +432,15 @@ def contiguous_configuration(self) -> PeriodicRealConfiguration: :rtype: :class: `MDANSE.MolecularDynamics.Configuration.PeriodicBoxConfiguration` """ - indices = self._chemical_system._atom_indices + indices_grouped = reduce( + list.__add__, self._chemical_system._clusters.values(), [] + ) contiguous_coords = contiguous_coordinates.contiguous_coordinates_real( self._variables["coordinates"], self._unit_cell.transposed_direct, self._unit_cell.transposed_inverse, - indices, + indices_grouped, ) conf = self.clone() @@ -509,11 +455,15 @@ def continuous_configuration(self) -> PeriodicRealConfiguration: :rtype: :class: `MDANSE.MolecularDynamics.Configuration.PeriodicBoxConfiguration` """ + indices_grouped = reduce( + list.__add__, self._chemical_system._clusters.values(), [] + ) + contiguous_coords = contiguous_coordinates.continuous_coordinates( self._variables["coordinates"], self._unit_cell.transposed_direct, self._unit_cell.transposed_inverse, - self._chemical_system, + indices_grouped, ) conf = self.clone() @@ -533,7 +483,9 @@ def contiguous_offsets(self, indices: List[int] = None) -> np.ndarray: """ if indices is None: - indices = self._chemical_system._atom_indices + indices_grouped = reduce( + list.__add__, self._chemical_system._clusters.values(), [] + ) offsets = contiguous_coordinates.contiguous_offsets_real( self._variables["coordinates"][ @@ -541,7 +493,7 @@ def contiguous_offsets(self, indices: List[int] = None) -> np.ndarray: ], self._unit_cell.transposed_direct, self._unit_cell.transposed_inverse, - indices, + indices_grouped, ) return offsets @@ -591,35 +543,6 @@ def to_real_coordinates(self) -> np.ndarray: """ return self._variables["coordinates"] - def atoms_in_shell( - self, ref: int, mini: float = 0.0, maxi: float = 10.0 - ) -> List[int]: - """ - Returns all atoms found in a shell around a reference atom. The shell is a (hollow) sphere around the reference - atom defined by parameters mini and maxi. All atoms within the sphere with radius maxi but not within that of - radius mini are returned. Atoms that are exactly mini or maxi distance away from the reference atom ARE counted - For more details, see :func: `MDANSE.Extensions.atoms_in_shell.atoms_in_shell_nopbc`, which is called under the - hood. - - :param ref: the index of the reference atom - :type ref: int - - :param mini: the inner radius of the shell - :type mini: float - - :param maxi: the outer radius of the shell - :type maxi: float - - :return: list of atoms within the defined shell - :rtype: list - """ - - indices = atoms_in_shell.atoms_in_shell_nopbc( - self._variables["coordinates"].astype(np.float64), ref, mini, maxi - ) - - return indices - def contiguous_configuration(self) -> RealConfiguration: """ Return a configuration with chemical entities made contiguous, which is always itself. @@ -672,5 +595,3 @@ def contiguous_offsets(self, indices: List[int] = None) -> np.ndarray: uc = np.array([[10.0, 0.0, 0.0], [0.0, 10.0, 0.0], [0.0, 0.0, 10.0]]) conf = RealConfiguration(cs, coordinates) - - print(conf.atoms_in_shell(0, 0, 5)) diff --git a/MDANSE/Tests/UnitTests/test_configuration.py b/MDANSE/Tests/UnitTests/test_configuration.py index 712304b198..522bc60460 100644 --- a/MDANSE/Tests/UnitTests/test_configuration.py +++ b/MDANSE/Tests/UnitTests/test_configuration.py @@ -320,16 +320,6 @@ def test_to_real_configuration(self): ) self.assertEqual(unit_cell, real._unit_cell) - def test_atoms_in_shell(self): - unit_cell = UnitCell(np.array([[10, 0, 0], [0, 10, 0], [0, 0, 10]])) - coords = np.array( - ([0.1, 0.1, 0.1], [0.2, 0.1, 0.1], [0.5, 0.1, 0.1], [0.9, 0.1, 0.1]) - ) - conf = PeriodicBoxConfiguration(self.chem_system, coords, unit_cell) - atoms = conf.atoms_in_shell(0, 0.0, 0.3) - - self.assertEqual([1, 3], [at.index for at in atoms]) - def test_contiguous_configuration(self): unit_cell = UnitCell(np.array([[2, 1, 0], [-3, 2, 0], [2, 1, -4]])) coords = [[0.1, 0.1, 0.1], [0.3, 0.2, 0.4], [-1.3, -1.1, -1.3], [1.9, 1.5, 1.9]] @@ -516,14 +506,6 @@ def test_to_real_coordinates(self): real = conf.to_real_coordinates() self.assertTrue(np.allclose(coords, real), f"\nactual = {real}") - def test_atoms_in_shell(self): - coords = np.array([[1, 1, 1], [2, 1, 1], [5, 1, 1], [9, 1, 1]]) - unit_cell = UnitCell(np.array([[10, 0, 0], [0, 10, 0], [0, 0, 10]])) - conf = PeriodicRealConfiguration(self.chem_system, coords, unit_cell) - atoms = conf.atoms_in_shell(0, 0, 3) - - self.assertEqual([1, 3], [at.index for at in atoms]) - def test_contiguous_configuration(self): coords = np.array( [ @@ -727,13 +709,6 @@ def test_to_real_coordinates(self): self.assertTrue(np.allclose(coordinates, real), f"\nactual = {real}") - def test_atoms_in_shell(self): - coords = np.array([[1, 1, 1], [2, 1, 1], [5, 1, 1], [9, 1, 1]]) - conf = RealConfiguration(self.chem_system, coords) - atoms = conf.atoms_in_shell(0, 0, 5) - - self.assertEqual([1, 2], [at.index for at in atoms]) - def test_contiguous_configuration(self): coords = np.random.uniform(0, 1, (self._nAtoms, 3)) conf = RealConfiguration(self.chem_system, coords) diff --git a/MDANSE/setup.py b/MDANSE/setup.py index 9958bb922b..f5c588d667 100644 --- a/MDANSE/setup.py +++ b/MDANSE/setup.py @@ -243,11 +243,6 @@ class mdanse_build_api(mdanse_build_doc): ) EXTENSIONS = [ - Extension( - "MDANSE.Extensions.atoms_in_shell", - include_dirs=INCLUDE_DIR, - sources=[os.path.join("Extensions", "atoms_in_shell.pyx")], - ), Extension( "MDANSE.Extensions.com_trajectory", include_dirs=INCLUDE_DIR, From 01b2b607094d4cfa5e337f0fc44f27a432916c13 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 26 Nov 2024 13:21:12 +0000 Subject: [PATCH 16/82] Update TrajectoryUtils --- MDANSE/Src/MDANSE/Chemistry/Structrures.py | 6 +- .../GroupingLevelConfigurator.py | 3 +- MDANSE/Src/MDANSE/Framework/Converters/DCD.py | 3 - .../MDANSE/Framework/Jobs/AverageStructure.py | 7 +- .../Framework/Jobs/CroppedTrajectory.py | 5 +- MDANSE/Src/MDANSE/Framework/Jobs/Density.py | 8 +- .../MDANSE/Framework/Jobs/DensityOfStates.py | 7 +- .../Jobs/DynamicIncoherentStructureFactor.py | 7 +- .../Src/MDANSE/Framework/Jobs/Eccentricity.py | 7 +- .../Jobs/ElasticIncoherentStructureFactor.py | 7 +- ...aussianDynamicIncoherentStructureFactor.py | 7 +- .../Jobs/GlobalMotionFilteredTrajectory.py | 8 +- .../Framework/Jobs/McStasVirtualInstrument.py | 8 +- .../Framework/Jobs/MeanSquareDisplacement.py | 7 +- .../MDANSE/Framework/Jobs/MoleculeFinder.py | 184 ----------- .../Jobs/PositionAutoCorrelationFunction.py | 7 +- .../Framework/Jobs/PositionPowerSpectrum.py | 9 +- .../Framework/Jobs/RigidBodyTrajectory.py | 7 +- .../Framework/Jobs/RootMeanSquareDeviation.py | 7 +- .../Jobs/RootMeanSquareFluctuation.py | 7 +- .../Src/MDANSE/Framework/Jobs/Temperature.py | 7 +- .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 30 +- .../Framework/Jobs/UnfoldedTrajectory.py | 5 +- .../Jobs/VelocityAutoCorrelationFunction.py | 7 +- .../MDANSE/MolecularDynamics/Connectivity.py | 13 +- .../MDANSE/MolecularDynamics/Trajectory.py | 8 +- .../MolecularDynamics/TrajectoryUtils.py | 311 ++---------------- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 12 +- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 13 - 29 files changed, 104 insertions(+), 613 deletions(-) delete mode 100644 MDANSE/Src/MDANSE/Framework/Jobs/MoleculeFinder.py diff --git a/MDANSE/Src/MDANSE/Chemistry/Structrures.py b/MDANSE/Src/MDANSE/Chemistry/Structrures.py index aeba3a6d10..fb1ba1eb87 100644 --- a/MDANSE/Src/MDANSE/Chemistry/Structrures.py +++ b/MDANSE/Src/MDANSE/Chemistry/Structrures.py @@ -40,8 +40,8 @@ class MoleculeTester: a library that can identify molecules. """ - def __init__(self, chemical_entity, coordinates): - self.chemical_entity = chemical_entity + def __init__(self, atom_list, coordinates): + self.atom_list = atom_list self.coordinates = coordinates self.molecule_object = None self.molecule_string = None @@ -50,7 +50,7 @@ def identify_molecule(self, frame_num: int = 0) -> str: positions = self.coordinates buffer = DummyStringIO() temp_pdb = PDBFile(buffer, mode="w") - for natom, atom in enumerate(self.chemical_entity.atom_list): + for natom, atom in enumerate(self.atom_list): coords = positions[natom] * 10.0 atom_data = { "position": coords, diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py index d3224ba863..acec730384 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py @@ -20,7 +20,6 @@ from MDANSE.Framework.Configurators.SingleChoiceConfigurator import ( SingleChoiceConfigurator, ) -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms LEVELS = collections.OrderedDict() LEVELS["atom"] = { @@ -112,7 +111,7 @@ def configure(self, value): trajConfig = self._configurable[self._dependencies["trajectory"]] atomSelectionConfig = self._configurable[self._dependencies["atom_selection"]] - allAtoms = sorted_atoms(trajConfig["instance"].chemical_system.atom_list) + allAtoms = trajConfig["instance"].chemical_system.atom_list groups = collections.OrderedDict() for i in range(atomSelectionConfig["selection_length"]): diff --git a/MDANSE/Src/MDANSE/Framework/Converters/DCD.py b/MDANSE/Src/MDANSE/Framework/Converters/DCD.py index a9ea71e138..5e3e41aa29 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/DCD.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/DCD.py @@ -25,7 +25,6 @@ from MDANSE.Mathematics.Geometry import get_basis_vectors_from_cell_parameters from MDANSE.MolecularDynamics.Configuration import PeriodicRealConfiguration from MDANSE.MolecularDynamics.Trajectory import ( - resolve_undefined_molecules_name, TrajectoryWriter, ) from MDANSE.MolecularDynamics.UnitCell import UnitCell @@ -326,8 +325,6 @@ def initialize(self): pdb_reader = MinimalPDBReader(self.configuration["pdb_file"]["filename"]) self._chemical_system = pdb_reader._chemical_system - resolve_undefined_molecules_name(self._chemical_system) - # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py b/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py index 8daeaa8998..32b197f3f8 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py @@ -21,7 +21,6 @@ from ase.atoms import Atoms, Atom from MDANSE.Framework.Units import measure -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms from MDANSE.Framework.Jobs.IJob import IJob @@ -85,9 +84,9 @@ def initialize(self): self.numberOfSteps = self.configuration["atom_selection"]["selection_length"] - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list target_unit = self.configuration["output_units"]["value"] if target_unit == "Angstrom": diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py index 5d65a06e5c..e93a56e684 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py @@ -16,7 +16,6 @@ import collections from MDANSE.Framework.Jobs.IJob import IJob -from MDANSE.MolecularDynamics.Trajectory import sorted_atoms from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter @@ -59,9 +58,7 @@ def initialize(self): self.numberOfSteps = self.configuration["frames"]["number"] - atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + atoms = self.configuration["trajectory"]["instance"].chemical_system.atom_list # The collection of atoms corresponding to the atoms selected for output. indices = [ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Density.py b/MDANSE/Src/MDANSE/Framework/Jobs/Density.py index 89e4fd6a11..ac97da0fb0 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Density.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Density.py @@ -20,7 +20,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Framework.Units import measure -from MDANSE.MolecularDynamics.Trajectory import sorted_atoms NAVOGADRO = 6.02214129e23 @@ -66,10 +65,9 @@ def initialize(self): "instance" ].chemical_system.number_of_atoms - self._symbols = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list, - "symbol", - ) + self._symbols = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list # Will store the time. self._outputData.add( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py b/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py index ca60d6431a..5ae1dcc775 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py @@ -20,7 +20,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Arithmetic import weight from MDANSE.Mathematics.Signal import differentiate, get_spectrum -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms from MDANSE.MLogging import LOG @@ -159,9 +158,9 @@ def initialize(self): main_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py index 7293ec6975..b8fb94b477 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py @@ -22,7 +22,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Arithmetic import weight from MDANSE.Mathematics.Signal import get_spectrum -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class DynamicIncoherentStructureFactor(IJob): @@ -112,9 +111,9 @@ def initialize(self): self._instrResolution = self.configuration["instrument_resolution"] - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list self._nOmegas = self._instrResolution["n_omegas"] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Eccentricity.py b/MDANSE/Src/MDANSE/Framework/Jobs/Eccentricity.py index 113f955781..39b568f780 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Eccentricity.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Eccentricity.py @@ -19,7 +19,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Geometry import center_of_mass -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class Eccentricity(IJob): @@ -76,9 +75,9 @@ def initialize(self): main_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list self._indices = np.array( [ idx diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py index f96fda0465..f514a90904 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py @@ -20,7 +20,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Arithmetic import weight -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class ElasticIncoherentStructureFactor(IJob): @@ -135,9 +134,9 @@ def initialize(self): main_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py index 1f9f14fdf2..aac2700183 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py @@ -22,7 +22,6 @@ from MDANSE.Mathematics.Arithmetic import weight from MDANSE.Mathematics.Signal import get_spectrum from MDANSE.MolecularDynamics.Analysis import mean_square_displacement -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class GaussianDynamicIncoherentStructureFactor(IJob): @@ -184,9 +183,9 @@ def initialize(self): main_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py index 6dae984a8b..2d868d5467 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py @@ -23,7 +23,7 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.MolecularDynamics.Configuration import RealConfiguration -from MDANSE.MolecularDynamics.Trajectory import sorted_atoms, TrajectoryWriter +from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter class GlobalMotionFilteredTrajectory(IJob): @@ -86,20 +86,16 @@ def initialize(self): self.numberOfSteps = self.configuration["frames"]["number"] # The collection of atoms corresponding to the atoms selected for output. - atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + atoms = self.configuration["trajectory"]["instance"].chemical_system.atom_list self._selected_atoms = [] for indices in self.configuration["atom_selection"]["indices"]: for idx in indices: self._selected_atoms.append(atoms[idx]) - self._selected_atoms = AtomGroup(self._selected_atoms) self._reference_atoms = [] for indices in self.configuration["reference_selection"]["indices"]: for idx in indices: self._reference_atoms.append(atoms[idx]) - self._reference_atoms = AtomGroup(self._reference_atoms) self._output_trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py b/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py index 94743012fc..bd76af2a47 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py @@ -27,7 +27,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Framework.OutputVariables.IOutputVariable import IOutputVariable from MDANSE.Framework.Units import measure -from MDANSE.MolecularDynamics.Trajectory import sorted_atoms from MDANSE.MLogging import LOG MCSTAS_UNITS_LUT = { @@ -127,10 +126,9 @@ def initialize(self): # The number of steps is set to 1 as the job is defined as single McStas run. self.numberOfSteps = 1 - symbols = sorted_atoms( - self.configuration["trajectory"]["instance"]._chemical_system.atom_list, - "symbol", - ) + symbols = self.configuration["trajectory"][ + "instance" + ]._chemical_system.atom_list # Compute some parameters used for a proper McStas run self._mcStasPhysicalParameters = {"density": 0.0} diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py b/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py index 7612b05a16..8523a0b791 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py @@ -19,7 +19,6 @@ from MDANSE.MolecularDynamics.Analysis import mean_square_displacement from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Arithmetic import weight -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class MeanSquareDisplacement(IJob): @@ -133,9 +132,9 @@ def initialize(self): partial_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/MoleculeFinder.py b/MDANSE/Src/MDANSE/Framework/Jobs/MoleculeFinder.py deleted file mode 100644 index d3a5d7f1e2..0000000000 --- a/MDANSE/Src/MDANSE/Framework/Jobs/MoleculeFinder.py +++ /dev/null @@ -1,184 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import collections - -import numpy as np - -from MDANSE.Framework.Jobs.IJob import IJob -from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter -from MDANSE.MolecularDynamics.TrajectoryUtils import brute_formula -from MDANSE.MolecularDynamics.Connectivity import Connectivity -from MDANSE.Chemistry.Structrures import MoleculeTester -from MDANSE.MolecularDynamics.Configuration import ( - PeriodicRealConfiguration, - RealConfiguration, -) - - -class MoleculeFinder(IJob): - """ - Use this if your trajectory contains molecules, but MDANSE has not assigned - labels to them. MoleculeFinder will output a new trajectory in which bond - information is stored and groups of atoms connected by bonds are given labels - which are either InChI strings or chemical formulae of the groups. -

- THIS IS USABLE, BUT STILL AT AN EARLY STAGE AND NOT OPTIMISED -

- Finds potential molecules in the trajectory, based on - interatomic distances. -

- The tolerance is a fraction of expected bond length calculated from covalent radii. - This means that a pair of C and H atoms will be considered as connected by a bond - if they are at a distance smaller than (r_C + r_H) * (1 + tolerance). - """ - - label = "Molecule Finder" - - category = ( - "Analysis", - "Trajectory", - ) - - ancestor = ["hdf_trajectory", "molecular_viewer"] - - settings = collections.OrderedDict() - settings["trajectory"] = ("HDFTrajectoryConfigurator", {}) - settings["tolerance"] = ( - "FloatConfigurator", - {"default": 0.25}, - ) - settings["frames"] = ( - "FramesConfigurator", - {"dependencies": {"trajectory": "trajectory"}, "default": (0, -1, 1)}, - ) - settings["output_files"] = ( - "OutputTrajectoryConfigurator", - {"format": "MDTFormat"}, - ) - - def initialize(self): - """ - Initialize the input parameters and analysis self variables - """ - super().initialize() - - self.numberOfSteps = self.configuration["frames"]["number"] - self._input_trajectory = self.configuration["trajectory"]["instance"] - self._tolerance = self.configuration["tolerance"]["value"] - chemical_system = self._input_trajectory.chemical_system - - conn = Connectivity(trajectory=self._input_trajectory) - conn.find_molecules(tolerance=self._tolerance) - conn.add_bond_information() - chemical_system.rebuild(conn._molecules) - configuration = chemical_system.configuration - coords = configuration.contiguous_configuration().coordinates - for entity in chemical_system.chemical_entities: - if entity.number_of_atoms > 1: - moltester = MoleculeTester(entity, coords) - try: - inchistring = moltester.identify_molecule() - except: - inchistring = "" - if len(inchistring) > 0: - entity.name = inchistring - else: - entity.name = brute_formula(entity) - - # The output trajectory is opened for writing. - self._output_trajectory = TrajectoryWriter( - self.configuration["output_files"]["file"], - chemical_system, - self.numberOfSteps, - positions_dtype=self.configuration["output_files"]["dtype"], - chunking_limit=self.configuration["output_files"]["chunk_size"], - compression=self.configuration["output_files"]["compression"], - initial_charges=self.configuration["trajectory"]["instance"].charges(0), - ) - - def run_step(self, index): - """ - Runs a single step of the job.\n - - :Parameters: - #. index (int): The index of the step. - :Returns: - #. index (int): The index of the step. - #. None - """ - - # get the Frame index - frameIndex = self.configuration["frames"]["value"][index] - - n_coms = self._output_trajectory.chemical_system.number_of_atoms - - conf = self.configuration["trajectory"]["instance"].configuration(frameIndex) - conf = conf.contiguous_configuration() - - coords = conf.coordinates - - variables = {} - if self.configuration["trajectory"]["instance"].has_variable("velocities"): - variables = { - "velocities": self.configuration["trajectory"]["instance"] - .variable("velocities")[frameIndex, :, :] - .astype(np.float64) - } - - if conf.is_periodic: - com_conf = PeriodicRealConfiguration( - self._output_trajectory.chemical_system, - coords, - conf.unit_cell, - **variables, - ) - else: - com_conf = RealConfiguration( - self._output_trajectory.chemical_system, coords, **variables - ) - - # The times corresponding to the running index. - time = self.configuration["frames"]["time"][index] - - charge = self.configuration["trajectory"]["instance"].charges(index) - - self._output_trajectory.dump_configuration(com_conf, time) - - self._output_trajectory.write_charges(charge, index) - - return index, None - - def combine(self, index, x): - """ - Combines returned results of run_step.\n - :Parameters: - #. index (int): The index of the step.\n - #. x (any): The returned result(s) of run_step - """ - pass - - def finalize(self): - """ - Finalizes the calculations (e.g. averaging the total term, output files creations ...). - """ - - # The input trajectory is closed. - self.configuration["trajectory"]["instance"].close() - - # The output trajectory is closed. - self._output_trajectory.close() - super().finalize() diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py index b1b4d984a9..a6c7ff099f 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py @@ -21,7 +21,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Arithmetic import weight from MDANSE.Mathematics.Signal import normalize -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class PositionAutoCorrelationFunction(IJob): @@ -115,9 +114,9 @@ def initialize(self): partial_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py b/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py index a2051dd42a..d8dbd6ecd5 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py @@ -20,8 +20,7 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Arithmetic import weight -from MDANSE.Mathematics.Signal import differentiate, get_spectrum -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms +from MDANSE.Mathematics.Signal import get_spectrum from MDANSE.MLogging import LOG @@ -154,9 +153,9 @@ def initialize(self): main_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py index 5bc7f433a2..f4555cbe4a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py @@ -23,11 +23,10 @@ from MDANSE.Framework.Jobs.IJob import IJob, JobError from MDANSE.Mathematics.LinearAlgebra import Quaternion, Vector from MDANSE.Mathematics.Transformation import Translation -from MDANSE.MolecularDynamics.Configuration import _Configuration, RealConfiguration +from MDANSE.MolecularDynamics.Configuration import RealConfiguration from MDANSE.MolecularDynamics.Trajectory import ( RigidBodyTrajectoryGenerator, TrajectoryWriter, - sorted_atoms, ) @@ -118,9 +117,7 @@ def initialize(self): dtype=np.float64, ) - atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + atoms = self.configuration["trajectory"]["instance"].chemical_system.atom_list self._groups = [] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py index a98b8e0da6..5a3b55d19c 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py @@ -19,7 +19,6 @@ import numpy as np from MDANSE.Framework.Jobs.IJob import IJob -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class RootMeanSquareDeviation(IJob): @@ -111,9 +110,9 @@ def initialize(self): main_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py index ae2991180d..363a5f93c7 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py @@ -18,7 +18,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.MolecularDynamics.Analysis import mean_square_fluctuation -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class RootMeanSquareFluctuation(IJob): @@ -96,9 +95,9 @@ def initialize(self): main_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py b/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py index 59442f0c59..023297f4bd 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py @@ -21,7 +21,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Framework.Units import measure from MDANSE.Mathematics.Signal import differentiate -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms KB = measure(1.380649e-23, "kg m2/s2 K").toval("uma nm2/ps2 K") @@ -113,9 +112,9 @@ def initialize(self): units="K", ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index 54e0ac264c..2d5953737d 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -22,14 +22,11 @@ from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.UnitCell import UnitCell from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter -from MDANSE.MolecularDynamics.Trajectory import sorted_atoms from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, ) -from MDANSE.MolecularDynamics.TrajectoryUtils import brute_formula from MDANSE.MolecularDynamics.Connectivity import Connectivity -from MDANSE.Chemistry.Structrures import MoleculeTester class TrajectoryEditor(IJob): @@ -98,6 +95,9 @@ def initialize(self): self.numberOfSteps = self.configuration["frames"]["number"] self._input_trajectory = self.configuration["trajectory"]["instance"] + self._input_chemical_system = self.configuration["trajectory"][ + "instance" + ]._chemical_system if self.configuration["unit_cell"]["apply"]: self._new_unit_cell = UnitCell(self.configuration["unit_cell"]["value"]) @@ -105,10 +105,6 @@ def initialize(self): self._new_unit_cell for _ in range(len(self._input_trajectory)) ] - atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) - # The collection of atoms corresponding to the atoms selected for output. indices = [ idx @@ -116,17 +112,15 @@ def initialize(self): for idx in idxs ] self._indices = indices - self._selectedAtoms = [atoms[ind] for ind in indices] - elements = self.configuration["atom_selection"]["elements"] + self._selectedAtoms = self._input_chemical_system[indices].atom_list[indices] new_chemical_system = ChemicalSystem("Edited system") - new_chemical_system.from_element_list([entry[0] for entry in elements]) + new_chemical_system.initialise_atoms(self._selectedAtoms) if self.configuration["molecule_tolerance"]["use_it"]: tolerance = self.configuration["molecule_tolerance"]["value"] conn = Connectivity(trajectory=self._input_trajectory, selection=indices) conn.find_molecules(tolerance=tolerance) - conn.add_bond_information() - new_chemical_system.rebuild(conn._molecules) + conn.add_bond_information(new_chemical_system) conf = self.configuration["trajectory"]["instance"].configuration( self.configuration["frames"]["value"][0] ) @@ -143,19 +137,7 @@ def initialize(self): new_chemical_system, coords, ) - new_chemical_system.configuration = com_conf coords = com_conf.contiguous_configuration().coordinates - for entity in new_chemical_system.chemical_entities: - if entity.number_of_atoms > 1: - moltester = MoleculeTester(entity, coords) - try: - inchistring = moltester.identify_molecule() - except: - inchistring = "" - if len(inchistring) > 0: - entity.name = inchistring - else: - entity.name = brute_formula(entity) # The output trajectory is opened for writing. self._output_trajectory = TrajectoryWriter( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py index 49c57ad6fa..d40a73d1c0 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py @@ -18,7 +18,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class UnfoldedTrajectory(IJob): @@ -62,9 +61,7 @@ def initialize(self): self.numberOfSteps = self.configuration["frames"]["number"] - atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + atoms = self.configuration["trajectory"]["instance"].chemical_system.atom_list # The collection of atoms corresponding to the atoms selected for output. indices = [ diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py index 68997fb241..5a9edcf3b5 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py @@ -20,7 +20,6 @@ from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Arithmetic import weight from MDANSE.Mathematics.Signal import differentiate, normalize -from MDANSE.MolecularDynamics.TrajectoryUtils import sorted_atoms class VelocityAutoCorrelationFunction(IJob): @@ -139,9 +138,9 @@ def initialize(self): main_result=True, ) - self._atoms = sorted_atoms( - self.configuration["trajectory"]["instance"].chemical_system.atom_list - ) + self._atoms = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py index e7f067c70f..0a3238ae87 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py @@ -217,16 +217,9 @@ def find_molecules(self, tolerance: float = 0.2): molecules.append(molecule) self._molecules = molecules - def add_bond_information(self): - for bond in self._unique_bonds: - ind1, ind2 = bond - at1, at2 = ( - self._chemical_system.atoms[bond[0]], - self._chemical_system.atoms[bond[1]], - ) - at1.bonds.append(at2) - at2.bonds.append(at1) - self._chemical_system._bonds.append((ind1, ind2)) + def add_bond_information(self, new_chemical_system: ChemicalSystem): + new_chemical_system.add_bonds(self._bonds) + new_chemical_system.add_clusters(self._molecules) def add_point(self, index: int, point: np.ndarray, radius: float) -> bool: return True diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 7ccdb3f71c..8e11171914 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -32,10 +32,6 @@ from MDANSE.MolecularDynamics.Configuration import ( RealConfiguration, ) -from MDANSE.MolecularDynamics.TrajectoryUtils import ( - sorted_atoms, - resolve_undefined_molecules_name, -) available_formats = { @@ -385,7 +381,7 @@ def __init__( raise TrajectoryWriterError( "One or more atoms of the selection comes from a different chemical system" ) - self._selected_atoms = sorted_atoms(selected_atoms) + self._selected_atoms = selected_atoms self._selected_atoms = [at.index for at in self._selected_atoms] @@ -650,7 +646,7 @@ class RigidBodyTrajectoryGenerator: def __init__( self, trajectory, - chemical_entity: _ChemicalEntity, + chemical_entity: List[int], reference, first=0, last=None, diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py index 5cc841e01d..16f3268824 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py @@ -15,14 +15,13 @@ # import operator -from typing import Union, Iterable +from typing import Union, Iterable, List import numpy as np from MDANSE.Core.Error import Error from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem -from MDANSE.Extensions import fast_calculation class MolecularDynamicsError(Error): @@ -74,289 +73,51 @@ def atom_index_to_molecule_index(chemical_system: ChemicalSystem) -> dict[int, i """ lut = {} - for i, ce in enumerate(chemical_system.chemical_entities): - for at in ce.atom_list: - lut[at.index] = i + all_keys = list(chemical_system._atom_indices) + last_cluster = 0 + for cluster_name in chemical_system._clusters: + for cluster in chemical_system._clusters[cluster_name]: + for atom_index in cluster: + lut[atom_index] = last_cluster + all_keys.pop(all_keys.index(atom_index)) + last_cluster += 1 + for single_atom_index in all_keys: + lut[single_atom_index] = last_cluster + last_cluster += 1 return lut -def brute_formula( - chemical_entity: _ChemicalEntity, sep: str = "_", ignore_ones: bool = False -) -> str: - """ - Determine the molecular formula of a given chemical entity. - - :param chemical_entity: the chemical entity whose formula is to be determined - :type chemical_entity: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalEntity` - - :param sep: the separator used between elements, i.e. with the default separator a water molecule will return H2_O1 - :type sep: str - - :param ignore_ones: determines whether number 1 should be printed, i.e. whether water should be H2_O1 or H2_O - :type ignore_ones: bool - - :return: the molecular formula - :rtype: str - - :Example: - - >>> from MDANSE.Chemistry.ChemicalSystem import Molecule - >>> m = Molecule('WAT', 'water') - >>> - >>> brute_formula(m) - 'H2_O1' - >>> brute_formula(m, '') - 'H2O1' - >>> brute_formula(m, '', True) - 'H2O' - """ - - contents = {} - - for at in chemical_entity.atom_list: - contents[at.symbol] = str(int(contents.get(at.symbol, 0)) + 1) - - formula = sep.join(["".join(v) for v in sorted(contents.items())]) - - if ignore_ones: - return formula.replace("1", "") - else: - return formula - - def find_atoms_in_molecule( chemical_system: ChemicalSystem, entity_name: str, atom_names: list[str], indices: bool = False, -) -> list[list[Union[Atom, int]]]: - """ - Finds all chemical entities of the provided name within the chemical system, and then retrieves all atoms from each - of the found entities whose name matches one of the provided atom names. However, please note that only the chemical - entities directly registered in the chemical system are searched, i.e. the chemical_entities property of - :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem`. Therefore, for example, if a chemical system consists of a - Protein with name 'protein' which consists of 2 NucleotideChains 'chain1' and 'chain2', and this function is called - with the entity_name parameter set to 'chain1', an empty list will be returned. - - :param chemical_system: the chemical system to be searched - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` - - :param entity_name: the name of the chemical entity to match - :type entity_name: str - - :param atom_names: the list of atom names to search - :type atom_names: list - - :param indices: if True the indices of the atoms will be returned otherwise the Atom instances will be returned - :type indices: bool - - :return: the list of indices or atom instances found - :rtype: list - - :Example: - - >>> from MDANSE.Chemistry.ChemicalSystem import Molecule, ChemicalSystem - >>> - >>> cs = ChemicalSystem() - >>> - >>> molecules = [Molecule('WAT', 'water'), Molecule('WAT', 'water'), Molecule('WAT', 'totally not water')] - >>> for molecule in molecules: - >>> cs.add_chemical_entity(molecule) - >>> - >>> # Search for all hydrogen atoms in molecules called water - >>> find_atoms_in_molecule(cs, 'water', ['HW2', 'HW1']) - [[Atom(name='HW2'), Atom(name='HW1')], [Atom(name='HW2'), Atom(name='HW1')]] - >>> # Searching for atoms in molecules that do not exist returns an empty list - >>> find_atoms_in_molecule(cs, 'INVALID', ['HW1']) - [] - >>> # Searching for atoms that do not exist in the molecules of the specified name returns a list of empty lists - >>> find_atoms_in_molecule(cs, 'water', ['INVALID']) - [[], []] - >>> # Setting the indices parameter to True causes indices to be returned instead of atom objects - >>> find_atoms_in_molecule(cs, 'water', ['HW2', 'HW1'], True) - [[1, 2], [4, 5]] - """ - - # Loop over the chemical entities of the chemical entity and keep only those whose name match |ce_name| - chemical_entities = [] - for ce in chemical_system.chemical_entities: - if ce.name == entity_name: - chemical_entities.append(ce) - - match = [] - for ce in chemical_entities: - atoms = ce.atom_list - names = [at.name for at in atoms] - try: - match.append([atoms[names.index(at_name)] for at_name in atom_names]) - except ValueError: - match.append([]) - - if indices is True: - match = [[at.index for at in at_list] for at_list in match] - - return match - - -def get_chemical_objects_dict( - chemical_system: ChemicalSystem, -) -> dict[str, list[_ChemicalEntity]]: - """ - Maps all chemical entities in a chemical system to their names, and returns this as a dict. Please note that only - the top level chemical entities (those directly registered in chemical system) are mapped; children entities are not - mapped. - - :param chemical_system: the chemical system whose entities are to be retrieved - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` - - :return: a dict mapping the names of the entities in a chemical system to a list of entities with that name - :rtype: dict - - :Examples: - - >>> from MDANSE.Chemistry.ChemicalSystem import Molecule, ChemicalSystem - >>> - >>> compounds = [Molecule('WAT', 'water'), Molecule('WAT', 'water'), Molecule('WAT', 'dihydrogen monoxide'), Atom()] - >>> - >>> cs = ChemicalSystem() - >>> for compound in compounds: - >>> cs.add_chemical_entity(compound) - >>> - >>> # The atoms that are part of molecules (and so not registered with the chemical system directly) are not mapped - >>> get_chemical_objects_dict(cs) - {'water': [Molecule(name='water'), Molecule(name='water')], - 'dihydrogen monoxide': [Molecule(name='dihydrogen monoxide')], '': [Atom(name='')]} - """ - - d = {} - for ce in chemical_system.chemical_entities: - d.setdefault(ce.name, []).append(ce) - - return d - - -def group_atoms( - chemical_system: ChemicalSystem, groups: list[list[int]] -) -> list[AtomGroup]: - """ - Groups select atoms into :class: `MDANSE.Chemistry.ChemicalSystem.AtomGroup` objects according to the instructions - in the 'groups' argument. Please note, however, that the groups are created strictly according to this parameter, - meaning that not all atoms are necessarily placed into a group and that some atoms may be placed into multiple - groups, depending on the instructions. The only exception to this is if one of the lists in the 'groups' parameters - is empty, in which case no group is created for that list, the instruction silently ignored. - - :param chemical_system: the chemical system whose atoms are to be grouped - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` - - :param groups: the nested list of indices, each sublist defining a group - :type groups: list - - :return: list of atom groups as specified - :rtype: list - - :Example: - - >>> from MDANSE.Chemistry.ChemicalSystem import Atom, Molecule, ChemicalSystem - >>> - >>> compounds = [Atom(), Molecule('WAT', ''), Molecule('WAT', ''), Molecule('WAT', '')] - >>> - >>> cs = ChemicalSystem() - >>> for compound in compounds: - >>> cs.add_chemical_entity(compound) - >>> - >>> # An atom group is created for each non-empty list in the provided list of lists - >>> groups = group_atoms(cs, [[0, 2], [], [3], [5, 7, 9]]) - >>> groups - [AtomGroup(), AtomGroup(), AtomGroup()] - >>> groups[0].atom_list - [Atom(name=''), Atom(name='HW2')] - >>> groups[1].atom_list - [Atom(name='HW1')] - >>> groups[2].atom_list - [Atom(name='HW2'), Atom(name='OW'), Atom(name='HW1')] - """ - atoms = chemical_system.atom_list +) -> list[list[int]]: + + if entity_name not in chemical_system._clusters: + return [] + + result = [] + for index_list in chemical_system._clusters[entity_name]: + if indices: + result.append( + [ + chemical_system._atom_indices[index] + for index in index_list + if chemical_system.atom_list[index] in atom_names + ] + ) + else: + result.append( + [ + chemical_system.atom_list[index] + for index in index_list + if chemical_system.atom_list[index] in atom_names + ] + ) - groups = [AtomGroup([atoms[index] for index in gr]) for gr in groups if gr] - - return groups - - -def resolve_undefined_molecules_name(chemical_system: ChemicalSystem) -> None: - """ - Changes the names of all top-level chemical entities (those directly registered with a chemical system) that have no - name to their molecular formulae. To be considered to have no name, the molecule's name must be an empty string or a - string that consists of only spaces. The molecular formula is determined through - :func: `MDANSE.MolecularDynamics.TrajectoryUtils.resolve_undefined_molecules_name`. - - :param chemical_system: the chemical system - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` - - :return: None - - :Example: - - >>> from MDANSE.Chemistry.ChemicalSystem import Atom, Molecule, ChemicalSystem - >>> - >>> compounds = [Molecule('WAT', ''), Molecule('WAT', ' water '), Molecule('WAT', ' '), Atom()] - >>> - >>> # Alter the name of one of the atoms in a molecule to see that it will not be changed - >>> compounds[0]['OW'].name = '' - >>> - >>> cs = ChemicalSystem() - >>> for compound in compounds: - >>> cs.add_chemical_entity(compound) - >>> - >>> resolve_undefined_molecules_name(cs) - >>> cs.chemical_entities - [Molecule(name='H2O1'), Molecule(name=' water '), Molecule(name='H2O1'), Atom(name='H1')] - >>> compounds[0]['OW'].name - '' - """ - # Is it okay to not do this for children? - for ce in chemical_system.chemical_entities: - if not ce.name.strip(): - ce.name = brute_formula(ce, sep="") - - -def sorted_atoms( - atoms: list[Atom], attribute: str = None -) -> list[Union[Atom, float, int, str, list]]: - """ - Sort a list of atoms according to their index, and returns either the sorted list of atoms or the values of the - specified attribute. - - :param atoms: the atom list to be sorted - :type atoms: list - - :param attribute: if not None, return the attribute of the atom instead of the atom instance - :type attribute: str - - :return: the sorted atoms or the value of their specified attributes - :rtype: list - - :Example: - - >>> from MDANSE.Chemistry.ChemicalSystem import Atom - >>> - >>> atoms = [Atom() for _ in range(4)] - >>> for i, atom in enumerate(atoms): - >>> atom.index = i - >>> atom.name = f'atom{i}' - >>> - >>> sorted_atoms([atoms[0], atoms[3], atoms[2], atoms[1]]) - [Atom(name='atom0'), Atom(name='atom3'), Atom(name='atom2'), Atom(name='atom1')] - >>> sorted_atoms([atoms[0], atoms[3], atoms[2], atoms[1]], 'name') - ['atom0', 'atom3', 'atom2', 'atom1'] - """ - - atoms = sorted(atoms, key=operator.attrgetter("index")) - - if attribute is None: - return atoms - else: - return [getattr(at, attribute) for at in atoms] + return result def atomic_trajectory(config, cell, rcell, box_coordinates=False): diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index ef2e59e9fb..c12b26b8ae 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -30,7 +30,6 @@ RealConfiguration, ) from MDANSE.MolecularDynamics.TrajectoryUtils import ( - resolve_undefined_molecules_name, atomic_trajectory, ) from MDANSE.MolecularDynamics.UnitCell import UnitCell @@ -63,7 +62,7 @@ def __init__(self, h5_filename): self._chemical_system = ChemicalSystem( os.path.splitext(os.path.basename(self._h5_filename))[0] ) - self._chemical_system.from_element_list(chemical_elements) + self._chemical_system.initialise_atoms(chemical_elements) # Load all the unit cells self._load_unit_cells() @@ -79,15 +78,6 @@ def __init__(self, h5_filename): pos_unit = "ang" conv_factor = measure(1.0, pos_unit).toval("nm") coords *= conv_factor - if self._unit_cells: - unit_cell = self._unit_cells[0] - conf = PeriodicRealConfiguration(self._chemical_system, coords, unit_cell) - else: - conf = RealConfiguration(self._chemical_system, coords) - self._chemical_system.configuration = conf - - # Define a default name for all chemical entities which have no name - resolve_undefined_molecules_name(self._chemical_system) self._variables_to_skip = [] diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 663e06ef6f..b84c32dc27 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -28,7 +28,6 @@ RealConfiguration, ) from MDANSE.MolecularDynamics.TrajectoryUtils import ( - resolve_undefined_molecules_name, atomic_trajectory, ) from MDANSE.MolecularDynamics.UnitCell import UnitCell @@ -60,18 +59,6 @@ def __init__(self, h5_filename): # Load all the unit cells self._load_unit_cells() - # Load the first configuration - coords = self._h5_file["/configuration/coordinates"][0, :, :] - if self._unit_cells: - unit_cell = self._unit_cells[0] - conf = PeriodicRealConfiguration(self._chemical_system, coords, unit_cell) - else: - conf = RealConfiguration(self._chemical_system, coords) - self._chemical_system.configuration = conf - - # Define a default name for all chemical entities which have no name - resolve_undefined_molecules_name(self._chemical_system) - @classmethod def file_is_right(self, filename): result = True From 7586dc85aa20fab93f72be9ebd39d1d797945af9 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 26 Nov 2024 14:53:43 +0000 Subject: [PATCH 17/82] Correct some tests --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 34 +++- MDANSE/Src/MDANSE/Chemistry/Structrures.py | 130 ------------- .../GroupingLevelConfigurator.py | 2 +- .../Src/MDANSE/Framework/Converters/LAMMPS.py | 6 +- .../MDANSE/Framework/Converters/MDAnalysis.py | 6 +- .../Jobs/CenterOfMassesTrajectory.py | 49 +++-- .../Jobs/DipoleAutoCorrelationFunction.py | 21 +- MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py | 21 +- .../Framework/Jobs/RigidBodyTrajectory.py | 3 +- MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 16 +- .../MDANSE/MolecularDynamics/Trajectory.py | 4 +- .../Tests/UnitTests/Data/.md.xtc_offsets.lock | 0 .../Tests/UnitTests/Data/.md.xtc_offsets.npz | Bin 0 -> 1188 bytes MDANSE/Tests/UnitTests/test_HDF5Trajectory.py | 8 +- MDANSE/Tests/UnitTests/test_configuration.py | 180 +++--------------- MDANSE/Tests/UnitTests/test_short.py | 65 +++++++ .../Tests/UnitTests/test_trajectory_utils.py | 93 --------- 17 files changed, 205 insertions(+), 433 deletions(-) delete mode 100644 MDANSE/Src/MDANSE/Chemistry/Structrures.py create mode 100644 MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.lock create mode 100644 MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.npz create mode 100644 MDANSE/Tests/UnitTests/test_short.py diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 50bf9b933b..22a2e7438c 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -22,6 +22,7 @@ import numpy as np from rdkit import Chem from MDANSE.MLogging import LOG +from MDANSE.Chemistry import ATOMS_DATABASE if TYPE_CHECKING: from MDANSE.MolecularDynamics.Trajectory import Trajectory @@ -44,7 +45,9 @@ def __init__(self, name: str = "", trajectory=None): """ self._name = name - self._trajectory = trajectory + self._database = ATOMS_DATABASE + if trajectory is not None: + self._database = trajectory self._atom_types = [] self._atom_indices = [] @@ -71,7 +74,7 @@ def __str__(self): def initialise_atoms(self, element_list: List[str]): self._atom_indices = [ - self.add_atom(self._trajectory.get_atom_property(symbol, "atomic_number")) + self.add_atom(self._database.get_atom_property(symbol, "atomic_number")) for symbol in element_list ] self._atom_types = element_list @@ -86,7 +89,9 @@ def add_atom(self, atm_num: int) -> int: def add_bonds(self, pair_list: List[Tuple[int]]): self._bonds += pair_list for pair in pair_list: - self.rdkit_mol.AddBond(pair[0], pair[1], Chem.rdchem.BondType.UNSPECIFIED) + self.rdkit_mol.AddBond( + int(pair[0]), int(pair[1]), Chem.rdchem.BondType.UNSPECIFIED + ) def add_labels(self, label_dict: Dict[str, List[int]]): for key, item in label_dict.items(): @@ -154,6 +159,21 @@ def atom_list(self) -> list[str]: """List of all non-ghost atoms in the ChemicalSystem.""" return self._atom_types + def grouping_level(self, index: int) -> int: + """Temporarily, there is no grouping test. + + Parameters + ---------- + index : int + atom index + + Returns + ------- + int + grouping level for the GroupingLevelConfigurator + """ + return 0 + def copy(self) -> "ChemicalSystem": """ Copies the instance of ChemicalSystem into a new, identical instance. @@ -208,7 +228,13 @@ def serialize(self, h5_file: h5py.File) -> None: grp = h5_file.create_group("/composition") grp.attrs["name"] = self._name - grp.create_dataset("atom_types", data=self._atom_types, dtype=string_dt) + try: + grp.create_dataset("atom_types", data=self._atom_types, dtype=string_dt) + except TypeError: + print(f"Bad array: {self._atom_types}") + import sys + + sys.exit(1) grp.create_dataset("atom_indices", data=self._atom_indices) grp.create_dataset("bonds", data=np.array(self._bonds)) diff --git a/MDANSE/Src/MDANSE/Chemistry/Structrures.py b/MDANSE/Src/MDANSE/Chemistry/Structrures.py deleted file mode 100644 index fb1ba1eb87..0000000000 --- a/MDANSE/Src/MDANSE/Chemistry/Structrures.py +++ /dev/null @@ -1,130 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# -from io import StringIO - -from rdkit.Chem.inchi import MolToInchi -from rdkit.Chem.rdmolfiles import MolFromPDBBlock -from rdkit.Chem import rdDetermineBonds - - -from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem -from MDANSE.MolecularDynamics.Trajectory import Trajectory -from MDANSE.IO.PDB import PDBFile -from MDANSE.MLogging import LOG - - -class DummyStringIO(StringIO): - def close(self): - pass - - def _close(self): - super(DummyStringIO, self).close() - - -class MoleculeTester: - """This is a wrapper that can be attached to an MDANSE ChemicalEntity - in order to convert it into a PDB string buffer and feed it into - a library that can identify molecules. - """ - - def __init__(self, atom_list, coordinates): - self.atom_list = atom_list - self.coordinates = coordinates - self.molecule_object = None - self.molecule_string = None - - def identify_molecule(self, frame_num: int = 0) -> str: - positions = self.coordinates - buffer = DummyStringIO() - temp_pdb = PDBFile(buffer, mode="w") - for natom, atom in enumerate(self.atom_list): - coords = positions[natom] * 10.0 - atom_data = { - "position": coords, - "serial_number": atom.index, - "name": atom.name, - "occupancy": 1.0, - "element": atom.symbol, - "charge": "", # putting a number here makes it fail! - } - try: - temp_pdb.writeLine("ATOM", atom_data) - except: - LOG.warning(atom_data) - temp_pdb.close() - mol_object = MolFromPDBBlock(buffer.getvalue()) - buffer._close() - if mol_object is None: - return "" - try: - rdDetermineBonds.DetermineBonds(mol_object, charge=0) - except ValueError: - self.molecule_string = "" - else: - self.molecule_string = MolToInchi(mol_object) - self.molecule_object = mol_object - return self.molecule_string - - -class Topology: - def __init__( - self, trajectory: Trajectory = None, chem_system: ChemicalSystem = None - ) -> None: - self._trajectory = trajectory - self._chem_system = chem_system - - def scan_trajectory_frame(self, frame_num: int = 0): - unit_cell = self._chem_system.configuration.unit_cell - temp = unit_cell.abc_and_angles - abc = temp[0:3] # lattice constants in nm - angles = temp[3:6] # lattice angles in degrees - lattice_data = { - "a": round(abc[0] * 10.0, 3), - "b": round(abc[1] * 10.0, 3), - "c": round(abc[2] * 10.0, 3), - "alpha": round(angles[0], 3), - "beta": round(angles[1], 3), - "gamma": round(angles[2], 3), - "space_group": "", - "z": "", - } - buffer = DummyStringIO() - temp_pdb = PDBFile(buffer, mode="w") - # temp_pdb.writeLine('TITLE') - # temp_pdb.writeLine('AUTHOR') - temp_pdb.writeLine("CRYST1", lattice_data) - positions = ( - self._trajectory.trajectory.coordinates(frame_num) * 10.0 - ) # Angstroms, not nm - atoms = self._chem_system.atom_list - for natom in range(self._chem_system._total_number_of_atoms): - atom = atoms[natom] - atom_data = { - "position": positions[natom], - "serial_number": atom.index, - "name": atom.name, - "occupancy": 1.0, - "element": atom.symbol, - "charge": "", # putting a number here makes it fail! - } - try: - temp_pdb.writeLine("ATOM", atom_data) - except: - LOG.warning(atom_data) - temp_pdb.close() - mol_object = MolFromPDBBlock(buffer.getvalue()) - buffer._close() - return mol_object diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py index acec730384..e4c26d4fc0 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py @@ -119,7 +119,7 @@ def configure(self, value): el = atomSelectionConfig["elements"][i][0] mass = atomSelectionConfig["masses"][i][0] at = allAtoms[idx] - lvl = LEVELS[value][at.top_level_chemical_entity.__class__.__name__.lower()] + lvl = trajConfig["instance"].chemical_system.grouping_level(idx) parent = self.find_parent(at, lvl) d = groups.setdefault(parent, {}) d.setdefault("indices", []).append(idx) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 3670b035de..084035c237 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -227,7 +227,7 @@ def parse_first_step(self, aliases, config): self._rankToName[i] = name else: self._rankToName[temp_index - 1] = name - element = get_element_from_mapping(aliases, label, mass) + element = get_element_from_mapping(aliases, label, mass=mass) element_list.append(element) chemical_system.initialise_atoms(element_list) @@ -464,7 +464,7 @@ def parse_first_step(self, aliases, config): mass = str(config["elements"][ty][1]) name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx) self._rankToName[idx] = name - element_list.append(get_element_from_mapping(aliases, label, mass)) + element_list.append(get_element_from_mapping(aliases, label, mass=mass)) chemical_system.initialise_atoms(element_list) if config["n_bonds"] is not None: @@ -571,7 +571,7 @@ def parse_first_step(self, aliases, config): mass = str(config["elements"][ty][1]) name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx) self._rankToName[idx] = name - element_list.append(get_element_from_mapping(aliases, label, mass)) + element_list.append(get_element_from_mapping(aliases, label, mass=mass)) chemical_system.initialise_atoms(element_list) if config["n_bonds"] is not None: diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py index f9c24ef2fb..711e430f99 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py @@ -134,11 +134,11 @@ def initialize(self): (k, main_label) = next(iter(kwargs.items())) # label_list will be populated too if "resname" in kwargs: - tag = kwargs("resname") + tag = kwargs["resname"] elif "type" in kwargs: - tag = kwargs("type") + tag = kwargs["type"] elif "name" in kwargs: - tag = kwargs("name") + tag = kwargs["name"] else: tag = None if tag: diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index acf0ade421..17cf36853c 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -18,7 +18,7 @@ import numpy as np - +from MDANSE.Mathematics.Geometry import center_of_mass from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.MolecularDynamics.Configuration import ( @@ -26,7 +26,6 @@ RealConfiguration, ) from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter -from MDANSE.MolecularDynamics.TrajectoryUtils import group_atoms class CenterOfMassesTrajectory(IJob): @@ -79,27 +78,30 @@ def initialize(self): super().initialize() self.numberOfSteps = self.configuration["frames"]["number"] - - chemical_system = ChemicalSystem() - for i in range(len(self.configuration["atom_selection"]["indices"])): - at = Atom(symbol="H", name="com_{:d}".format(i)) - chemical_system.add_chemical_entity(at) + chemical_system = self.configuration["trajectory"]["instance"].chemical_system + + new_element_list = [] + used_up_atoms = set() + new_chemical_system = ChemicalSystem() + for cluster_name in chemical_system._clusters.keys(): + for cluster in chemical_system._clusters[cluster_name]: + new_element_list.append(cluster_name) + used_up_atoms.update(set(cluster)) + for index in chemical_system._atom_indices: + if index not in used_up_atoms: + new_element_list.append(chemical_system.atom_list[index]) + self._used_up_atoms = used_up_atoms # The output trajectory is opened for writing. self._output_trajectory = TrajectoryWriter( self.configuration["output_files"]["file"], - chemical_system, + new_chemical_system, self.numberOfSteps, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], compression=self.configuration["output_files"]["compression"], ) - self._grouped_atoms = group_atoms( - self.configuration["trajectory"]["instance"].chemical_system, - self.configuration["atom_selection"]["indices"], - ) - def run_step(self, index): """ Runs a single step of the job.\n @@ -113,6 +115,8 @@ def run_step(self, index): # get the Frame index frameIndex = self.configuration["frames"]["value"][index] + chemical_system = self.configuration["trajectory"]["instance"].chemical_system + atom_database = self.configuration["trajectory"]["instance"] n_coms = self._output_trajectory.chemical_system.number_of_atoms @@ -120,8 +124,23 @@ def run_step(self, index): conf = conf.contiguous_configuration() com_coords = np.empty((n_coms, 3), dtype=np.float64) - for i, group in enumerate(self._grouped_atoms): - com_coords[i, :] = group.center_of_mass(conf) + mol_index = 0 + for cluster_name in chemical_system._clusters.keys(): + for cluster in chemical_system._clusters[cluster_name]: + masses = [ + atom_database.get_atom_property( + chemical_system.atom_list[index], "atomic_weight" + ) + for index in cluster + ] + com_coords[mol_index] = center_of_mass( + conf.coordinates[cluster], masses + ) + mol_index += 1 + for index in chemical_system._atom_indices: + if index not in self._used_up_atoms: + com_coords[mol_index] = conf.coordinates[index] + mol_index += 1 if conf.is_periodic: com_conf = PeriodicRealConfiguration( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py index 4dd3207c51..b067dd8e45 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py @@ -18,6 +18,7 @@ import numpy as np from scipy.signal import correlate +from MDANSE.Mathematics.Geometry import center_of_mass from MDANSE.Framework.Jobs.IJob import IJob @@ -65,13 +66,12 @@ def initialize(self): """Initialize the input parameters and analysis self variables.""" super().initialize() - ce_list = self.configuration["trajectory"][ + self.chemical_system = self.configuration["trajectory"][ "instance" - ].chemical_system.chemical_entities - self.molecules = [ - ce - for ce in ce_list - if ce.name == self.configuration["molecule_name"]["value"] + ].chemical_system + + self.molecules = self.chemical_system._clusters[ + self.configuration["molecule_name"]["value"] ] self.numberOfSteps = len(self.molecules) @@ -120,9 +120,16 @@ def run_step(self, index) -> tuple[int, np.ndarray]: configuration = self.configuration["trajectory"]["instance"].configuration( frame_index ) + masses = [ + self.configuration["trajectory"]["instance"].get_atom_property( + self.chemical_system.atom_list[index], "atomic_weight" + ) + for index in molecule + ] charges = self.configuration["trajectory"]["instance"].charges(frame_index) contiguous_configuration = configuration.contiguous_configuration() - com = molecule.center_of_mass(contiguous_configuration) + coords = contiguous_configuration[molecule] + com = center_of_mass(coords, masses) for atm in molecule.atom_list: idx = atm.index diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py b/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py index 52d6eaecb5..ae26f05576 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py @@ -18,6 +18,7 @@ import numpy as np from scipy.signal import correlate +from MDANSE.Mathematics.Geometry import center_of_mass from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Signal import differentiate, get_spectrum @@ -73,13 +74,12 @@ class Infrared(IJob): def initialize(self): super().initialize() - ce_list = self.configuration["trajectory"][ + self.chemical_system = self.configuration["trajectory"][ "instance" - ].chemical_system.chemical_entities - self.molecules = [ - ce - for ce in ce_list - if ce.name == self.configuration["molecule_name"]["value"] + ].chemical_system + + self.molecules = self.chemical_system._clusters[ + self.configuration["molecule_name"]["value"] ] self.numberOfSteps = len(self.molecules) @@ -155,9 +155,16 @@ def run_step(self, index: int) -> tuple[int, np.ndarray]: configuration = self.configuration["trajectory"]["instance"].configuration( frame_index ) + masses = [ + self.configuration["trajectory"]["instance"].get_atom_property( + self.chemical_system.atom_list[index], "atomic_weight" + ) + for index in molecule + ] charges = self.configuration["trajectory"]["instance"].charges(frame_index) contiguous_configuration = configuration.contiguous_configuration() - com = molecule.center_of_mass(contiguous_configuration) + coords = contiguous_configuration[molecule] + com = center_of_mass(coords, masses) for atm in molecule.atom_list: idx = atm.index diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py index f4555cbe4a..1aa6682aed 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py @@ -20,6 +20,7 @@ import h5py +from MDANSE.Mathematics.Geometry import center_of_mass from MDANSE.Framework.Jobs.IJob import IJob, JobError from MDANSE.Mathematics.LinearAlgebra import Quaternion, Vector from MDANSE.Mathematics.Transformation import Translation @@ -189,7 +190,7 @@ def finalize(self): """ """ group_coms = [ - group.center_of_mass(self._reference_configuration) + center_of_mass(self._reference_configuration[group]) for group in self._groups ] diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index e1ce1d76ff..6d57330c61 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -130,6 +130,8 @@ def build_chemical_system(self, atom_lines: List[str]): posz_slice = atom_line_slice("pos_z") pos_scaling = measure(1.0, "ang").toval("nm") + element_list = [] + for atom_line in atom_lines: chemical_element = atom_line[element_slice].strip() atom_name = atom_line[name_slice] @@ -149,19 +151,19 @@ def build_chemical_system(self, atom_lines: List[str]): else: backup_element3 = "fail" if backup_element in ATOMS_DATABASE.atoms: - atom = Atom(symbol=backup_element, name=atom_name) + element_list.append(backup_element) elif backup_element2 in ATOMS_DATABASE.atoms: - atom = Atom(symbol=backup_element2, name=atom_name) + element_list.append(backup_element2) elif backup_element3 in ATOMS_DATABASE.atoms: - atom = Atom(symbol=backup_element3, name=atom_name) + element_list.append(backup_element3) elif chemical_element in ATOMS_DATABASE.atoms: - atom = Atom(symbol=chemical_element, name=atom_name) + element_list.append(chemical_element) elif processed_atom_name in ATOMS_DATABASE.atoms: - atom = Atom(symbol=processed_atom_name, name=atom_name) + element_list.append(processed_atom_name) else: LOG.warning(f"Dummy atom introduce from line {atom_line}") - atom = Atom(symbol="Du", name=atom_name) - self._chemical_system.add_chemical_entity(atom) + element_list.append("Du") + self._chemical_system.initialise_atoms(element_list) x, y, z = ( atom_line[posx_slice], atom_line[posy_slice], diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 8e11171914..2746cf24a2 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -371,7 +371,7 @@ def __init__( self._chemical_system = chemical_system if selected_atoms is None: - self._selected_atoms = self._chemical_system.atom_list + self._selected_atoms = self._chemical_system._atom_indices else: for at in selected_atoms: if at.root_chemical_system != chemical_system: @@ -383,8 +383,6 @@ def __init__( ) self._selected_atoms = selected_atoms - self._selected_atoms = [at.index for at in self._selected_atoms] - all_atoms = self._chemical_system.atom_list for idx in self._selected_atoms: all_atoms[idx] = False diff --git a/MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.lock b/MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.lock new file mode 100644 index 0000000000..e69de29bb2 diff --git a/MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.npz b/MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.npz new file mode 100644 index 0000000000000000000000000000000000000000..76292a8d9b24c83aee5923c93cf315d13a0fb7d0 GIT binary patch literal 1188 zcmWIWW@gc4fB;2?O9Bt<{zCybg9t-@T3T^xNwHpDK_w%D0D}f2L?Mix>=)`A5Xs0; z#!#)El3JWxq;934Zj))DuA`uymS0p-l$aNvUzCyx5_e0?DNY577iT0EqyqUGMus|? zItsN4P-h0yQ%qREG>;Q2n7-r32BD+b!E{Il2bj(&v&oLQ9$3*ip1dIkm*B7NG{3D zCD99M#3d3cc;U;|XdkU9Hyu$U!APSc7v=>}O3#Z=EXmJ>r*v5O!{~vIhjdR!!U*tY zWYT3u&9I={2*Qvw3sKhq&Jal17hNML5rRAi!WS7_m9K!>kb*wIn-!cxSr}Lt?gNcp56;H`#%AU@ literal 0 HcmV?d00001 diff --git a/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py b/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py index 32e4b1a79c..d6bb100974 100644 --- a/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py +++ b/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py @@ -19,7 +19,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalSystem import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.Configuration import RealConfiguration from MDANSE.MolecularDynamics.Trajectory import Trajectory, TrajectoryWriter @@ -31,8 +31,7 @@ def chemical_system(): temp = ChemicalSystem("Dummy test system") nAtoms = N_ATOMS - for i in range(nAtoms): - temp.add_chemical_entity(Atom(symbol="H")) + temp.initialise_atoms(nAtoms * ["H"]) return temp @@ -92,8 +91,7 @@ def lzffed_trajectory(chemical_system, sample_configuration): def test_identity(chemical_system): temp = ChemicalSystem("Dummy test system") nAtoms = N_ATOMS - for i in range(nAtoms): - temp.add_chemical_entity(Atom(symbol="H")) + temp.initialise_atoms(nAtoms * ["H"]) # assert(temp == chemical_system) assert chemical_system == chemical_system diff --git a/MDANSE/Tests/UnitTests/test_configuration.py b/MDANSE/Tests/UnitTests/test_configuration.py index 522bc60460..70aaa71860 100644 --- a/MDANSE/Tests/UnitTests/test_configuration.py +++ b/MDANSE/Tests/UnitTests/test_configuration.py @@ -17,7 +17,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalSystem import Atom, AtomCluster, ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Mathematics.Transformation import Translation, Rotation from MDANSE.Mathematics.LinearAlgebra import Vector from MDANSE.MolecularDynamics.Configuration import ( @@ -40,11 +40,12 @@ def setUp(self): self._nAtoms = 4 atoms = [] + cluster = [] for i in range(self._nAtoms): - atoms.append(Atom(symbol="H")) - ac = AtomCluster("", atoms) - - self.chem_system.add_chemical_entity(ac) + atoms.append("H") + cluster.append(i) + self.chem_system.initialise_atoms(atoms) + self.chem_system.add_clusters([cluster]) def test_dunder_init_valid(self): coords = np.random.uniform(0, 1, (self._nAtoms, 3)) @@ -182,11 +183,12 @@ def setUp(self): self._nAtoms = 4 atoms = [] + cluster = [] for i in range(self._nAtoms): - atoms.append(Atom(symbol="H")) - ac = AtomCluster("", atoms) - - self.chem_system.add_chemical_entity(ac) + atoms.append("H") + cluster.append(i) + self.chem_system.initialise_atoms(atoms) + self.chem_system.add_clusters([cluster]) self.coords = np.random.uniform(0, 1, (self._nAtoms, 3)) self.unit_cell = UnitCell(np.random.uniform(0, 1, (3, 3))) @@ -229,11 +231,12 @@ def setUp(self): self._nAtoms = 4 atoms = [] + cluster = [] for i in range(self._nAtoms): - atoms.append(Atom(symbol="H")) - ac = AtomCluster("", atoms) - - self.chem_system.add_chemical_entity(ac) + atoms.append("H") + cluster.append(i) + self.chem_system.initialise_atoms(atoms) + self.chem_system.add_clusters([cluster]) def test_fold_coordinates(self): coords = np.array( @@ -342,67 +345,6 @@ def test_contiguous_configuration(self): f'\nactual = {contiguous_conf["coordinates"]}', ) - def test_contiguous_offsets_valid_no_input(self): - self.chem_system.add_chemical_entity(AtomCluster("2", [Atom(), Atom()])) - - unit_cell = UnitCell(np.array([[2, 1, 0], [-3, 2, 0], [2, 1, -4]])) - coords = [ - [0.1, 0.1, 0.1], - [0.3, 0.2, 0.4], - [-1.3, -1.1, -1.3], - [1.9, 1.5, 1.9], - [1, 1.5, 1], - [0.1, 1.5, 1.1], - ] - conf = PeriodicBoxConfiguration(self.chem_system, coords, unit_cell) - offsets = conf.contiguous_offsets() - - self.assertTrue( - np.allclose( - [ - [0, 0, 0], - [0, 0, 0], - [1, 1, 1], - [-2, -1, -2], - [0, 0, 0], - [1, 0, 0], - ], - offsets, - ), - f"\nactual = {offsets}", - ) - - def test_contiguous_offsets_valid_specified_list(self): - self.chem_system.add_chemical_entity(AtomCluster("2", [Atom(), Atom()])) - - unit_cell = UnitCell(np.array([[2, 1, 0], [-3, 2, 0], [2, 1, -4]])) - coords = [ - [0.1, 0.1, 0.1], - [0.3, 0.2, 0.4], - [-1.3, -1.1, -1.3], - [1.9, 1.5, 1.9], - [1, 1.5, 1], - [0.1, 1.5, 1.1], - ] - conf = PeriodicBoxConfiguration(self.chem_system, coords, unit_cell) - offsets = conf.contiguous_offsets([self.chem_system.chemical_entities[0]]) - - self.assertTrue( - np.allclose( - [[0, 0, 0], [0, 0, 0], [1, 1, 1], [-2, -1, -2]], - offsets, - ), - f"\nactual = {offsets}", - ) - - def test_contiguous_offsets_invalid(self): - unit_cell = UnitCell(np.array([[2, 1, 0], [-3, 2, 0], [2, 1, -4]])) - coords = [[0.1, 0.1, 0.1], [0.3, 0.2, 0.4], [-1.3, -1.1, -1.3], [1.9, 1.5, 1.9]] - conf = PeriodicBoxConfiguration(self.chem_system, coords, unit_cell) - - with self.assertRaises(ConfigurationError): - conf.contiguous_offsets([Atom(parent=ChemicalSystem())]) - class TestPeriodicRealConfiguration(unittest.TestCase): def setUp(self): @@ -410,11 +352,12 @@ def setUp(self): self._nAtoms = 4 atoms = [] + cluster = [] for i in range(self._nAtoms): - atoms.append(Atom(symbol="H")) - ac = AtomCluster("", atoms) - - self.chem_system.add_chemical_entity(ac) + atoms.append("H") + cluster.append(i) + self.chem_system.initialise_atoms(atoms) + self.chem_system.add_clusters([cluster]) def test_fold_coordinates(self): coords = np.array( @@ -598,55 +541,6 @@ def test_contiguous_offsets_valid_no_input(self): f"\nactual = {offsets}", ) - def test_contiguous_offsets_valid_specified_list(self): - self.chem_system.add_chemical_entity(AtomCluster("2", [Atom(), Atom()])) - - coords = np.array( - [ - [14.0, 3.0, 6.0], - [32.0, 9.0, 15.0], - [50.0, 15.0, 24.0], - [68.0, 21.0, 33.0], - [15.0, 15.0, 15.0], - [10.0, 10.0, 10.0], - ] - ) - unit_cell = UnitCell( - np.array([[1.0, 2.0, 1.0], [2.0, -1.0, 1.0], [3.0, 1.0, 1.0]]) - ) - conf = PeriodicRealConfiguration(self.chem_system, coords, unit_cell) - - offsets = conf.contiguous_offsets([self.chem_system.chemical_entities[0]]) - self.assertTrue( - np.allclose( - [ - [0.0, 0.0, 0.0], - [-3.0, -3.0, -3.0], - [-6.0, -6.0, -6.0], - [-9.0, -9.0, -9.0], - ], - offsets, - ), - f"\nactual = {offsets}", - ) - - def test_contiguous_offsets_invalid(self): - coords = np.array( - [ - [14.0, 3.0, 6.0], - [32.0, 9.0, 15.0], - [50.0, 15.0, 24.0], - [68.0, 21.0, 33.0], - ] - ) - unit_cell = UnitCell( - np.array([[1.0, 2.0, 1.0], [2.0, -1.0, 1.0], [3.0, 1.0, 1.0]]) - ) - conf = PeriodicRealConfiguration(self.chem_system, coords, unit_cell) - - with self.assertRaises(ConfigurationError): - conf.contiguous_offsets([Atom(parent=ChemicalSystem())]) - class TestRealConfiguration(unittest.TestCase): def setUp(self): @@ -654,11 +548,12 @@ def setUp(self): self._nAtoms = 4 atoms = [] + cluster = [] for i in range(self._nAtoms): - atoms.append(Atom(symbol="H")) - ac = AtomCluster("", atoms) - - self.chem_system.add_chemical_entity(ac) + atoms.append("H") + cluster.append(i) + self.chem_system.initialise_atoms(atoms) + self.chem_system.add_clusters([cluster]) def test_clone_valid_no_input(self): coordinates = np.random.uniform(0, 1, (self._nAtoms, 3)) @@ -720,26 +615,3 @@ def test_continuous_configuration(self): conf = RealConfiguration(self.chem_system, coords) self.assertEqual(conf, conf.continuous_configuration()) - - def test_contiguous_offsets_valid_none(self): - self.chem_system.add_chemical_entity(AtomCluster("", [Atom(), Atom()])) - coords = np.random.uniform(0, 1, (self._nAtoms + 2, 3)) - conf = RealConfiguration(self.chem_system, coords) - - offsets = conf.contiguous_offsets() - self.assertTrue(np.allclose(np.zeros((6, 3)), offsets), f"\nactual = {offsets}") - - def test_contiguous_offsets_valid_system_input(self): - self.chem_system.add_chemical_entity(AtomCluster("", [Atom(), Atom()])) - coords = np.random.uniform(0, 1, (self._nAtoms + 2, 3)) - conf = RealConfiguration(self.chem_system, coords) - - offsets = conf.contiguous_offsets(self.chem_system.chemical_entities[0]) - self.assertTrue(np.allclose(np.zeros((4, 3)), offsets), f"\nactual = {offsets}") - - def test_contiguous_offsets_invalid_system(self): - coords = np.random.uniform(0, 1, (self._nAtoms, 3)) - conf = RealConfiguration(self.chem_system, coords) - - with self.assertRaises(ConfigurationError): - conf.contiguous_offsets([Atom(parent=ChemicalSystem())]) diff --git a/MDANSE/Tests/UnitTests/test_short.py b/MDANSE/Tests/UnitTests/test_short.py new file mode 100644 index 0000000000..e38ac6aa62 --- /dev/null +++ b/MDANSE/Tests/UnitTests/test_short.py @@ -0,0 +1,65 @@ +import os +import tempfile +import pytest + +from MDANSE.Framework.Converters.Converter import Converter +from MDANSE.Framework.Configurators.HDFTrajectoryConfigurator import ( + HDFTrajectoryConfigurator, +) + + +file_wd = os.path.dirname(os.path.realpath(__file__)) + +lammps_config = os.path.join(file_wd, "Data", "lammps_test.config") +lammps_lammps = os.path.join(file_wd, "Data", "lammps_test.lammps") +lammps_moly = os.path.join(file_wd, "Data", "structure_moly.lammps") +lammps_custom = os.path.join(file_wd, "Data", "lammps_moly_custom.txt") +lammps_xyz = os.path.join(file_wd, "Data", "lammps_moly_xyz.txt") +lammps_h5md = os.path.join(file_wd, "Data", "lammps_moly_h5md.h5") +vasp_xdatcar = os.path.join(file_wd, "Data", "XDATCAR_version5") +discover_his = os.path.join(file_wd, "Data", "sushi.his") +discover_xtd = os.path.join(file_wd, "Data", "sushi.xtd") +cp2k_pos = os.path.join(file_wd, "Data", "CO2GAS-pos-1.xyz") +cp2k_vel = os.path.join(file_wd, "Data", "CO2GAS-vel-1.xyz") +cp2k_cell = os.path.join(file_wd, "Data", "CO2GAS-1.cell") +hem_cam_pdb = os.path.join(file_wd, "Data", "hem-cam.pdb") +hem_cam_dcd = os.path.join(file_wd, "Data", "hem-cam.dcd") +ase_traj = os.path.join(file_wd, "Data", "Cu_5steps_ASEformat.traj") +xyz_traj = os.path.join(file_wd, "Data", "traj-100K-npt-1000-res.xyz") +dlp_field_v2 = os.path.join(file_wd, "Data", "FIELD_Water") +dlp_history_v2 = os.path.join(file_wd, "Data", "HISTORY_Water") +dlp_field_v4 = os.path.join(file_wd, "Data", "FIELD4") +dlp_history_v4 = os.path.join(file_wd, "Data", "HISTORY4") +apoferritin_dcd = os.path.join(file_wd, "Data", "apoferritin.dcd") +apoferritin_pdb = os.path.join(file_wd, "Data", "apoferritin.pdb") +pbanew_md = os.path.join(file_wd, "Data", "PBAnew.md") +h2o_trj = os.path.join(file_wd, "Data", "H2O.trj") +h2o_xtd = os.path.join(file_wd, "Data", "H2O.xtd") +md_pdb = os.path.join(file_wd, "Data", "md.pdb") +md_xtc = os.path.join(file_wd, "Data", "md.xtc") + + +@pytest.mark.parametrize("compression", ["none", "gzip", "lzf"]) +def test_lammps_mdt_conversion_file_exists_and_loads_up_successfully(compression): + temp_name = tempfile.mktemp() + + parameters = {} + parameters["config_file"] = lammps_config + parameters["mass_tolerance"] = 0.05 + parameters["n_steps"] = 0 + parameters["output_files"] = (temp_name, 64, 128, compression, "INFO") + parameters["smart_mass_association"] = True + parameters["time_step"] = 1.0 + parameters["trajectory_file"] = lammps_lammps + + lammps = Converter.create("LAMMPS") + lammps.run(parameters, status=True) + + HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + + assert os.path.exists(temp_name + ".mdt") + assert os.path.isfile(temp_name + ".mdt") + os.remove(temp_name + ".mdt") + assert os.path.exists(temp_name + ".log") + assert os.path.isfile(temp_name + ".log") + os.remove(temp_name + ".log") diff --git a/MDANSE/Tests/UnitTests/test_trajectory_utils.py b/MDANSE/Tests/UnitTests/test_trajectory_utils.py index 39a6333e3d..8145f85714 100644 --- a/MDANSE/Tests/UnitTests/test_trajectory_utils.py +++ b/MDANSE/Tests/UnitTests/test_trajectory_utils.py @@ -16,12 +16,6 @@ def test_atom_index_to_molecule_index(self): result = atom_index_to_molecule_index(cs) self.assertDictEqual({0: 0, 1: 0, 2: 0, 3: 1, 4: 1, 5: 1}, result) - def test_brute_formula(self): - m = Molecule("WAT", "w1") - self.assertEqual("H2_O1", brute_formula(m)) - self.assertEqual("H2O1", brute_formula(m, "")) - self.assertEqual("H2O", brute_formula(m, "", True)) - def test_find_atoms_in_molecule(self): m1 = Molecule("WAT", "water") m2 = Molecule("WAT", "water") @@ -49,50 +43,6 @@ def test_find_atoms_in_molecule(self): self.assertEqual([[], []], empty2) self.assertEqual([[1, 2], [4, 5]], water_hydrogen_indices) - def test_get_chemical_objects_dict(self): - m1 = Molecule("WAT", "water") - m2 = Molecule("WAT", "water") - m4 = Molecule("WAT", "dihydrogen oxide") - - m3 = Molecule("WAT", "water") - p = Protein("protein") - p.set_peptide_chains([m3]) - - cs = ChemicalSystem() - for ce in [m1, m2, m4, p]: - cs.add_chemical_entity(ce) - - self.assertDictEqual( - {"water": [m1, m2], "dihydrogen oxide": [m4], "protein": [p]}, - get_chemical_objects_dict(cs), - ) - - def test_group_atoms(self): - atoms = [Atom() for _ in range(10)] - molecules = [Molecule("WAT", "") for _ in range(5)] - atoms.extend(molecules) - - cs = ChemicalSystem() - for ce in atoms: - cs.add_chemical_entity(ce) - - groups = group_atoms(cs, [[0, 1, 2], [], [1, 5], [10], [11, 12, 13, 11, 20]]) - - self.assertEqual(4, len(groups)) - self.assertEqual([atoms[0], atoms[1], atoms[2]], groups[0]._atoms) - self.assertEqual([atoms[1], atoms[5]], groups[1]._atoms) - self.assertEqual([molecules[0]["OW"]], groups[2]._atoms) - self.assertEqual( - [ - molecules[0]["HW2"], - molecules[0]["HW1"], - molecules[1]["OW"], - molecules[0]["HW2"], - molecules[3]["HW2"], - ], - groups[3]._atoms, - ) - def test_resolve_undefined_molecules_name(self): m1 = Molecule("WAT", "") m2 = Molecule("WAT", " water ") @@ -113,46 +63,3 @@ def test_resolve_undefined_molecules_name(self): self.assertEqual("H2O1", m4.name) self.assertEqual("", m3.name) self.assertEqual("protein", p.name) - - def test_sorted_atoms_normal(self): - atoms = [Atom() for _ in range(10)] - for i, atom in enumerate(atoms): - atom.index = i - - result = sorted_atoms( - [ - atoms[1], - atoms[2], - atoms[5], - atoms[9], - atoms[0], - atoms[3], - atoms[8], - atoms[4], - atoms[7], - atoms[6], - ] - ) - self.assertEqual(atoms, result) - - def test_sorted_atoms_return_names(self): - atoms = [Atom() for _ in range(10)] - for i, atom in enumerate(atoms): - atom.index = i - - result = sorted_atoms( - [ - atoms[1], - atoms[2], - atoms[5], - atoms[9], - atoms[0], - atoms[3], - atoms[8], - atoms[4], - atoms[7], - atoms[6], - ], - "name", - ) - self.assertEqual([at.name for at in atoms], result) From 98ae0eb364b180e67043b8c96867919372633d3b Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 27 Nov 2024 09:38:08 +0000 Subject: [PATCH 18/82] Make converter tests pass --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 26 ++++--- .../Configurators/XTDFileConfigurator.py | 14 ++-- MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 10 +-- .../MDANSE/Framework/Converters/Discover.py | 10 +-- .../Framework/Converters/ImprovedASE.py | 4 -- .../Src/MDANSE/Framework/Converters/LAMMPS.py | 6 +- .../MDANSE/Framework/Jobs/AverageStructure.py | 3 +- .../Jobs/DynamicIncoherentStructureFactor.py | 3 +- .../Jobs/ElasticIncoherentStructureFactor.py | 3 +- ...aussianDynamicIncoherentStructureFactor.py | 3 +- .../Framework/Jobs/MeanSquareDisplacement.py | 3 +- .../Jobs/PositionAutoCorrelationFunction.py | 3 +- .../Framework/Jobs/PositionPowerSpectrum.py | 3 +- .../Framework/Jobs/RootMeanSquareDeviation.py | 3 +- .../Jobs/RootMeanSquareFluctuation.py | 3 +- MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 4 +- .../MDANSE/MolecularDynamics/Trajectory.py | 36 +++++----- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 19 ++--- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 4 +- .../Tests/UnitTests/Data/.md.xtc_offsets.lock | 0 .../Tests/UnitTests/Data/.md.xtc_offsets.npz | Bin 1188 -> 0 bytes MDANSE/Tests/UnitTests/test_trajectory.py | 6 +- .../Tests/UnitTests/test_trajectory_utils.py | 65 ------------------ 23 files changed, 70 insertions(+), 161 deletions(-) delete mode 100644 MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.lock delete mode 100644 MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.npz delete mode 100644 MDANSE/Tests/UnitTests/test_trajectory_utils.py diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 22a2e7438c..7d136fab21 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -15,7 +15,7 @@ # from __future__ import annotations -from typing import TYPE_CHECKING, List, Tuple, Dict +from typing import TYPE_CHECKING, List, Tuple, Dict, Any import copy import h5py @@ -58,16 +58,7 @@ def __init__(self, name: str = "", trajectory=None): self._clusters = {} self.rdkit_mol = Chem.RWMol() - - def __repr__(self): - contents = [] - for key, value in self.__dict__.items(): - if key == "rdkit_mol": - continue - contents.append(f'{key[1:] if key[0] == "_" else key}={repr(value)}') - - contents = ", ".join(contents) - return f"MDANSE.MolecularDynamics.ChemicalEntity.ChemicalSystem({contents})" + self._unique_elements = set() def __str__(self): return f"ChemicalSystem {self._name} consisting of {len(self._atom_types)} atoms in {len(self._clusters)} molecules" @@ -79,6 +70,7 @@ def initialise_atoms(self, element_list: List[str]): ] self._atom_types = element_list self._total_number_of_atoms = len(self._atom_indices) + self._unique_elements.update(set(element_list)) def add_atom(self, atm_num: int) -> int: rdkit_atm = Chem.Atom(atm_num) @@ -159,6 +151,13 @@ def atom_list(self) -> list[str]: """List of all non-ghost atoms in the ChemicalSystem.""" return self._atom_types + def atom_property(self, property: str) -> list[Any]: + """List of a specific property, for all atoms in the system""" + lookup = {} + for atom in self._unique_elements: + lookup[atom] = self._database.get_atom_property(atom, property) + return [lookup[atom] for atom in self.atom_list] + def grouping_level(self, index: int) -> int: """Temporarily, there is no grouping test. @@ -246,10 +245,9 @@ def serialize(self, h5_file: h5py.File) -> None: for key, value in self._clusters.items(): clusters_group.create_dataset(key, data=value) - def load(self, trajectory_instance: "Trajectory"): + def load(self, trajectory_filename: str): - source = trajectory_instance.file - self._trajectory = trajectory_instance + source = h5py.File(trajectory_filename) self.rdkit_mol = Chem.RWMol() grp = source["/composition"] diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index b2a6ff75be..6c1ab1e982 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -140,7 +140,9 @@ def parse(self): atomsMapping[int(v)] for v in node.attrib["Connects"].split(",") ] idx1, idx2 = bondsMapping[idx] - self._bonds.append((idx1, idx2)) + self._bonds.append( + (self._atoms[idx1]["index"], self._atoms[idx2]["index"]) + ) self._atoms[idx1]["bonded_to"].add(idx2) self._atoms[idx2]["bonded_to"].add(idx1) @@ -148,13 +150,11 @@ def build_chemical_system(self, aliases): self._chemical_system = ChemicalSystem() coordinates = np.empty((self._nAtoms, 3), dtype=np.float64) - element_list = [self._atoms[index]["element"] for index in range(self._nAtoms)] - unique_labels = set( - [self._atoms[index]["atom_name"] for index in range(self._nAtoms)] - ) + element_list = [atom["element"] for atom in self._atoms.values()] + unique_labels = set([atom["atom_name"] for atom in self._atoms.values()]) label_dict = {label: [] for label in unique_labels} - for atom in self._atoms: - label_dict[atom["atom_name"]].append(atom["index"]) + for temp_index, atom in enumerate(self._atoms.values()): + label_dict[atom["atom_name"]].append(temp_index) self._chemical_system.initialise_atoms(element_list) self._chemical_system.add_bonds(self._bonds) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index e28b106afe..7a821efbc8 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -133,10 +133,6 @@ def initialize(self): initial_charges=self._initial_charges, ) - self._nameToIndex = dict( - [(at.name, at.index) for at in self._trajectory.chemical_system.atom_list] - ) - LOG.info(f"total steps: {self.numberOfSteps}") def run_step(self, index): @@ -184,9 +180,9 @@ def run_step(self, index): if self._initial_masses is not None: velocities = momenta / self._initial_masses.reshape((len(momenta), 1)) else: - velocities = momenta / np.array(self._chemical_system.masses).reshape( - (len(momenta), 1) - ) + velocities = momenta / np.array( + self._chemical_system.atom_property("atomic_weight") + ).reshape((len(momenta), 1)) variables["velocities"] = velocities * measure(1.0, "ang/fs").toval("nm/ps") if self._isPeriodic: diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Discover.py b/MDANSE/Src/MDANSE/Framework/Converters/Discover.py index 4eda16850b..6718523dff 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/Discover.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/Discover.py @@ -299,6 +299,8 @@ def initialize(self): self._xtdfile.build_chemical_system(self._atomicAliases) + self._atom_config = self._xtdfile._configuration + self._chemical_system = self._xtdfile.chemicalSystem self._hisfile = HisFile(self.configuration["his_file"]["filename"]) @@ -310,11 +312,11 @@ def initialize(self): variables["velocities"] = self._hisfile["initial_velocities"] if np.all(self._hisfile["initial_cell"] < 0.11): - self._chemical_system.configuration.is_periodic = False + self._atom_config.is_periodic = False real_conf = RealConfiguration( self._chemical_system, self._hisfile["initial_coordinates"], **variables ) - elif self._chemical_system.configuration.is_periodic: + elif self._atom_config.is_periodic: unitCell = UnitCell(self._hisfile["initial_cell"]) real_conf = PeriodicRealConfiguration( self._chemical_system, @@ -330,7 +332,7 @@ def initialize(self): if self.configuration["fold"]["value"]: real_conf.fold_coordinates() - self._chemical_system.configuration = real_conf + self._atom_config = real_conf # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( @@ -354,7 +356,7 @@ def run_step(self, index): time, cell, config, vel = self._hisfile.read_step(index) - conf = self._trajectory.chemical_system.configuration + conf = self._atom_config if conf.is_periodic: conf.unit_cell = UnitCell(cell) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py index df6f701a22..1b87541144 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ImprovedASE.py @@ -138,10 +138,6 @@ def initialize(self): compression=self.configuration["output_files"]["compression"], ) - self._nameToIndex = dict( - [(at.name, at.index) for at in self._trajectory.chemical_system.atom_list] - ) - LOG.info(f"total steps: {self.numberOfSteps}") def run_step(self, index): diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 084035c237..017e0a2784 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -341,7 +341,7 @@ def run_step(self, index): except ValueError: idx = i else: - idx = self._nameToIndex[self._rankToName[temp_index - 1]] + idx = self._trajectory.chemical_system._atom_indices[i] coords[idx, :] = np.array( [temp[self._x], temp[self._y], temp[self._z]], dtype=np.float64 ) @@ -756,10 +756,6 @@ def initialize(self): initial_charges=charges, ) - self._reader._nameToIndex = dict( - [(at.name, at.index) for at in self._trajectory.chemical_system.atom_list] - ) - self._start = 0 self._reader.open_file(self.configuration["trajectory_file"]["value"]) self._reader.set_output(self._trajectory) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py b/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py index 32b197f3f8..4d8fb672df 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AverageStructure.py @@ -140,9 +140,8 @@ def run_step(self, index): ) else: - selected_atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( - selected_atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py index b8fb94b477..ef6d2ceb7a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py @@ -209,9 +209,8 @@ def run_step(self, index): ) else: - selected_atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( - selected_atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py index f514a90904..755c1a55b4 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/ElasticIncoherentStructureFactor.py @@ -151,10 +151,9 @@ def run_step(self, index): # get atom index indices = self.configuration["atom_selection"]["indices"][index] - atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( - atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py index aac2700183..5e8ce62d09 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GaussianDynamicIncoherentStructureFactor.py @@ -200,10 +200,9 @@ def run_step(self, index): # get atom index indices = self.configuration["atom_selection"]["indices"][index] - atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( - atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py b/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py index 8523a0b791..b59d04729d 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/MeanSquareDisplacement.py @@ -160,9 +160,8 @@ def run_step(self, index): ) else: - selected_atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( - selected_atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py index a6c7ff099f..1143f0f3ff 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PositionAutoCorrelationFunction.py @@ -131,10 +131,9 @@ def run_step(self, index): # get atom index indices = self.configuration["atom_selection"]["indices"][index] - atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( - atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py b/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py index d8dbd6ecd5..28989ade79 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PositionPowerSpectrum.py @@ -173,10 +173,9 @@ def run_step(self, index): # get atom index indices = self.configuration["atom_selection"]["indices"][index] - atoms = [self._atoms[idx] for idx in indices] series = trajectory.read_com_trajectory( - atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py index 5a3b55d19c..1ceeb2001f 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareDeviation.py @@ -123,10 +123,9 @@ def run_step(self, index): """ indices = self.configuration["atom_selection"]["indices"][index] - atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( - atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py index 363a5f93c7..5b8f3f190f 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RootMeanSquareFluctuation.py @@ -111,10 +111,9 @@ def run_step(self, index): """ # read the particle trajectory indices = self.configuration["atom_selection"]["indices"][index] - atoms = [self._atoms[idx] for idx in indices] series = self.configuration["trajectory"]["instance"].read_com_trajectory( - atoms, + indices, first=self.configuration["frames"]["first"], last=self.configuration["frames"]["last"] + 1, step=self.configuration["frames"]["step"], diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index 6d57330c61..2fea59c097 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -109,7 +109,7 @@ def find_atoms(self, filename: str, frame_number: int = 0): result.append(line) elif "HETATM" in line[0:6]: result.append(line) - if "ENDMDL" in line[0:6]: + if "END" in line[0:3]: fail_count += 1 if fail_count > 0: break @@ -163,13 +163,13 @@ def build_chemical_system(self, atom_lines: List[str]): else: LOG.warning(f"Dummy atom introduce from line {atom_line}") element_list.append("Du") - self._chemical_system.initialise_atoms(element_list) x, y, z = ( atom_line[posx_slice], atom_line[posy_slice], atom_line[posz_slice], ) coordinates.append([float(aaa) for aaa in [x, y, z]]) + self._chemical_system.initialise_atoms(element_list) coordinates = np.array(coordinates) coordinates *= pos_scaling diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 2746cf24a2..1ada1f5295 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -54,6 +54,7 @@ def __init__(self, filename, trajectory_format=None): self._trajectory = self.open_trajectory(self._format) self._min_span = np.zeros(3) self._max_span = np.zeros(3) + self._atom_cache = {} def guess_correct_format(self): """This is a placeholder for now. As the number of @@ -175,7 +176,7 @@ def min_span(self): return self._min_span def read_com_trajectory( - self, atoms, first=0, last=None, step=1, box_coordinates=False + self, atom_indices, first=0, last=None, step=1, box_coordinates=False ): """Build the trajectory of the center of mass of a set of atoms. @@ -194,7 +195,11 @@ def read_com_trajectory( :rtype: ndarray """ return self._trajectory.read_com_trajectory( - atoms, first=first, last=last, step=step, box_coordinates=box_coordinates + atom_indices, + first=first, + last=last, + step=step, + box_coordinates=box_coordinates, ) def to_real_coordinates(self, box_coordinates, first, last, step): @@ -278,7 +283,11 @@ def has_variable(self, variable: str) -> bool: return self._trajectory.has_variable(variable) def get_atom_property(self, atom_symbol: str, property: str): - return self._trajectory.get_atom_property(atom_symbol, property) + if (atom_symbol, property) not in self._atom_cache.keys(): + self._atom_cache[(atom_symbol, property)] = ( + self._trajectory.get_atom_property(atom_symbol, property) + ) + return self._atom_cache[(atom_symbol, property)] @property def atoms_in_database(self) -> List[str]: @@ -369,21 +378,14 @@ def __init__( self._h5_file = h5py.File(self._h5_filename, "w") self._chemical_system = chemical_system + self._last_configuration = None if selected_atoms is None: - self._selected_atoms = self._chemical_system._atom_indices + self._selected_atoms = list(self._chemical_system._atom_indices) else: - for at in selected_atoms: - if at.root_chemical_system != chemical_system: - LOG.error( - f"atom.chemical_system={at.root_chemical_system} and traj.chemical_system={chemical_system}" - ) - raise TrajectoryWriterError( - "One or more atoms of the selection comes from a different chemical system" - ) self._selected_atoms = selected_atoms - all_atoms = self._chemical_system.atom_list + all_atoms = list(self._chemical_system.atom_list) for idx in self._selected_atoms: all_atoms[idx] = False @@ -474,7 +476,7 @@ def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): self.write_atom_properties(atom_symbol, property_dict, database._properties) def write_standard_atom_database(self): - symbols = list(np.unique([at.symbol for at in self._chemical_system.atom_list])) + symbols = list(np.unique(self._chemical_system.atom_list)) database = ATOMS_DATABASE for atom_symbol in symbols: property_dict = database.get_property_dict(atom_symbol) @@ -493,11 +495,10 @@ def close(self): """Close the trajectory file""" self.validate_charges() - configuration = self._chemical_system.configuration n_atoms = self._chemical_system.total_number_of_atoms - if configuration is not None: + if self._last_configuration is not None: configuration_grp = self._h5_file["/configuration"] - for k, v in configuration.variables.items(): + for k, v in self._last_configuration.variables.items(): dset = configuration_grp.get(k, None) dset.resize((self._current_index, n_atoms, 3)) try: @@ -629,6 +630,7 @@ def dump_configuration(self, configuration, time, units=None): time_dset[self._current_index] = time self._current_index += 1 + self._last_configuration = configuration class RigidBodyTrajectoryGenerator: diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index c12b26b8ae..50a2c33f0a 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -315,7 +315,7 @@ def __len__(self): return grp.shape[0] def read_com_trajectory( - self, atoms, first=0, last=None, step=1, box_coordinates=False + self, atom_indices, first=0, last=None, step=1, box_coordinates=False ): """Build the trajectory of the center of mass of a set of atoms. @@ -337,7 +337,8 @@ def read_com_trajectory( if last is None: last = len(self) - indices = [at.index for at in atoms] + atoms = [self.chemical_system.atom_list[index] for index in atom_indices] + try: masses = self._h5_file["/particles/all/mass/value"][:].astype(np.float64) except KeyError: @@ -346,7 +347,7 @@ def read_com_trajectory( except KeyError: masses = np.array( [ - ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") + ATOMS_DATABASE.get_atom_property(at, "atomic_weight") for at in atoms ] ) @@ -379,16 +380,10 @@ def read_com_trajectory( ] ) - top_lvl_chemical_entities = set( - [at.top_level_chemical_entity for at in atoms] - ) top_lvl_chemical_entities_indices = [ - [at.index for at in e.atom_list] for e in top_lvl_chemical_entities + cluster_indices for cluster_indices in self.chemical_system._clusters ] bonds = {} - for e in top_lvl_chemical_entities: - for at in e.atom_list: - bonds[at.index] = [other_at.index for other_at in at.bonds] com_traj = com_trajectory.com_trajectory( coords, @@ -396,14 +391,14 @@ def read_com_trajectory( inverse_cells, masses, top_lvl_chemical_entities_indices, - indices, + atom_indices, bonds, box_coordinates=box_coordinates, ) else: com_traj = np.sum( - coords[:, indices, :] * masses[np.newaxis, :, np.newaxis], axis=1 + coords[:, atom_indices, :] * masses[np.newaxis, :, np.newaxis], axis=1 ) com_traj /= np.sum(masses) diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index b84c32dc27..ef6e4b2372 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -52,7 +52,7 @@ def __init__(self, h5_filename): # Load the chemical system self._chemical_system = ChemicalSystem( - os.path.splitext(os.path.basename(self._h5_filename))[0] + os.path.splitext(os.path.basename(self._h5_filename))[0], self ) self._chemical_system.load(self._h5_filename) @@ -63,7 +63,7 @@ def __init__(self, h5_filename): def file_is_right(self, filename): result = True try: - temp = h5py.File(filename) + _ = h5py.File(filename) except: result = False else: diff --git a/MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.lock b/MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.lock deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.npz b/MDANSE/Tests/UnitTests/Data/.md.xtc_offsets.npz deleted file mode 100644 index 76292a8d9b24c83aee5923c93cf315d13a0fb7d0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 1188 zcmWIWW@gc4fB;2?O9Bt<{zCybg9t-@T3T^xNwHpDK_w%D0D}f2L?Mix>=)`A5Xs0; z#!#)El3JWxq;934Zj))DuA`uymS0p-l$aNvUzCyx5_e0?DNY577iT0EqyqUGMus|? zItsN4P-h0yQ%qREG>;Q2n7-r32BD+b!E{Il2bj(&v&oLQ9$3*ip1dIkm*B7NG{3D zCD99M#3d3cc;U;|XdkU9Hyu$U!APSc7v=>}O3#Z=EXmJ>r*v5O!{~vIhjdR!!U*tY zWYT3u&9I={2*Qvw3sKhq&Jal17hNML5rRAi!WS7_m9K!>kb*wIn-!cxSr}Lt?gNcp56;H`#%AU@ diff --git a/MDANSE/Tests/UnitTests/test_trajectory.py b/MDANSE/Tests/UnitTests/test_trajectory.py index 341e772974..b3f9ec8fe7 100644 --- a/MDANSE/Tests/UnitTests/test_trajectory.py +++ b/MDANSE/Tests/UnitTests/test_trajectory.py @@ -16,7 +16,7 @@ import tempfile import unittest import numpy as np -from MDANSE.Chemistry.ChemicalSystem import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.Configuration import PeriodicRealConfiguration from MDANSE.MolecularDynamics.Trajectory import Trajectory, TrajectoryWriter from MDANSE.MolecularDynamics.UnitCell import UnitCell @@ -28,9 +28,7 @@ class TestTrajectory(unittest.TestCase): def setUp(self): self._chemical_system = ChemicalSystem() self._nAtoms = 4 - - for i in range(self._nAtoms): - self._chemical_system.add_chemical_entity(Atom(symbol="H")) + self._chemical_system.initialise_atoms(self._nAtoms * ["H"]) def test_write_trajectory(self): tf = tempfile.NamedTemporaryFile().name diff --git a/MDANSE/Tests/UnitTests/test_trajectory_utils.py b/MDANSE/Tests/UnitTests/test_trajectory_utils.py deleted file mode 100644 index 8145f85714..0000000000 --- a/MDANSE/Tests/UnitTests/test_trajectory_utils.py +++ /dev/null @@ -1,65 +0,0 @@ -import unittest - -from MDANSE.Chemistry.ChemicalSystem import Molecule, Protein, ChemicalSystem -from MDANSE.MolecularDynamics.Configuration import RealConfiguration -from MDANSE.MolecularDynamics.TrajectoryUtils import * - - -class TestTrajectoryUtils(unittest.TestCase): - def test_atom_index_to_molecule_index(self): - m1 = Molecule("WAT", "w1") - m2 = Molecule("WAT", "w2") - cs = ChemicalSystem() - cs.add_chemical_entity(m1) - cs.add_chemical_entity(m2) - - result = atom_index_to_molecule_index(cs) - self.assertDictEqual({0: 0, 1: 0, 2: 0, 3: 1, 4: 1, 5: 1}, result) - - def test_find_atoms_in_molecule(self): - m1 = Molecule("WAT", "water") - m2 = Molecule("WAT", "water") - m3 = Molecule("WAT", "water") - p = Protein("protein") - p.set_peptide_chains([m3]) - - cs = ChemicalSystem() - for ce in [m1, m2, p]: - cs.add_chemical_entity(ce) - - water_hydrogens = find_atoms_in_molecule(cs, "water", ["HW2", "HW1"]) - protein_oxygens = find_atoms_in_molecule(cs, "protein", ["OW"]) - empty = find_atoms_in_molecule(cs, "INVALID", ["OW"]) - empty2 = find_atoms_in_molecule(cs, "water", ["INVALID"]) - water_hydrogen_indices = find_atoms_in_molecule( - cs, "water", ["HW2", "HW1"], True - ) - - self.assertEqual( - [[m1["HW2"], m1["HW1"]], [m2["HW2"], m2["HW1"]]], water_hydrogens - ) - self.assertEqual([[m3["OW"]]], protein_oxygens) - self.assertEqual([], empty) - self.assertEqual([[], []], empty2) - self.assertEqual([[1, 2], [4, 5]], water_hydrogen_indices) - - def test_resolve_undefined_molecules_name(self): - m1 = Molecule("WAT", "") - m2 = Molecule("WAT", " water ") - m4 = Molecule("WAT", " ") - - m3 = Molecule("WAT", "") - p = Protein("protein") - p.set_peptide_chains([m3]) - - cs = ChemicalSystem() - for ce in [m1, m2, m4, p]: - cs.add_chemical_entity(ce) - - resolve_undefined_molecules_name(cs) - - self.assertEqual("H2O1", m1.name) - self.assertEqual(" water ", m2.name) - self.assertEqual("H2O1", m4.name) - self.assertEqual("", m3.name) - self.assertEqual("protein", p.name) From 3b2d1fb7f757e4fd9dff58558d5737072abb3f4a Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 27 Nov 2024 10:22:45 +0000 Subject: [PATCH 19/82] Enable loading old trajectories --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 50 ++++++++++++++++++- .../Configurators/QVectorsConfigurator.py | 2 +- .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 2 +- .../MDANSE/Framework/QVectors/IQVectors.py | 4 +- .../Framework/QVectors/LatticeQVectors.py | 16 +++--- .../MDANSE/MolecularDynamics/Connectivity.py | 37 +++----------- .../MolecularViewer/readers/hdf5wrapper.py | 15 ++++-- .../Tabs/Visualisers/PlotDataInfo.py | 17 ++++--- 8 files changed, 86 insertions(+), 57 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 7d136fab21..71e96ecaa4 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -17,10 +17,12 @@ from __future__ import annotations from typing import TYPE_CHECKING, List, Tuple, Dict, Any import copy +from functools import reduce import h5py import numpy as np from rdkit import Chem +import networkx as nx from MDANSE.MLogging import LOG from MDANSE.Chemistry import ATOMS_DATABASE @@ -99,9 +101,12 @@ def add_clusters(self, group_list: List[List[int]]): name = " ".join( [str(unique_atoms[n]) + str(counts[n]) for n in range(len(counts))] ) + sorted_group = tuple(sorted(group)) if name not in self._clusters: - self._clusters[name] = [] - self._clusters[name].append(group) + self._clusters[name] = [sorted_group] + else: + if sorted_group not in self._clusters[name]: + self._clusters[name].append(group) def has_substructure_match(self, smarts: str) -> bool: """Check if there is a substructure match. @@ -194,6 +199,23 @@ def copy(self) -> "ChemicalSystem": return cs + def find_clusters_from_bonds(self): + molecules = [] + atom_pool = list(range(len(self._elements))) + + total_graph = nx.Graph() + total_graph.add_nodes_from(atom_pool) + total_graph.add_edges_from(self._unique_bonds) + while len(atom_pool) > 0: + last_atom = atom_pool.pop() + temp_dict = nx.dfs_successors(total_graph, last_atom) + others = reduce(list.__add__, temp_dict.values(), []) + for atom in others: + atom_pool.pop(atom_pool.index(atom)) + molecule = [last_atom] + others + molecules.append(sorted(molecule)) + self.add_clusters(molecules) + def unique_molecules(self) -> List[str]: """Returns the list of unique names in the chemical system""" return list[self._clusters.keys()] @@ -248,6 +270,10 @@ def serialize(self, h5_file: h5py.File) -> None: def load(self, trajectory_filename: str): source = h5py.File(trajectory_filename) + if "composition" not in source.keys(): + source.close() + self.legacy_load(trajectory_filename) + self.rdkit_mol = Chem.RWMol() grp = source["/composition"] @@ -269,3 +295,23 @@ def load(self, trajectory_filename: str): self._clusters[str(cluster)] = [ [int(x) for x in line] for line in grp[f"clusters/{cluster}"] ] + source.close() + + def legacy_load(self, trajectory_filename: str): + + source = h5py.File(trajectory_filename) + self.rdkit_mol = Chem.RWMol() + + grp = source["/chemical_system"] + self._name = grp.attrs["name"] + atoms = grp["atoms"] + element_list = [line[0].decode("utf-8").strip("'") for line in atoms] + self.initialise_atoms(element_list) + + bonds = grp["bonds"] + bond_list = bonds[:] + self.add_bonds([[int(pair[0]), int(pair[1])] for pair in bond_list]) + + source.close() + + self.find_clusters_from_bonds() diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/QVectorsConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/QVectorsConfigurator.py index 5d4c468a69..cd8a7c8ef0 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/QVectorsConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/QVectorsConfigurator.py @@ -63,7 +63,7 @@ def configure(self, value): self.error_status = f"Invalid q vectors settings {value}" return generator = IQVectors.create( - generator, trajConfig["instance"].chemical_system + generator, trajConfig["instance"].configuration(0) ) try: generator.setup(parameters) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index 2d5953737d..2d0689390b 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -119,7 +119,7 @@ def initialize(self): if self.configuration["molecule_tolerance"]["use_it"]: tolerance = self.configuration["molecule_tolerance"]["value"] conn = Connectivity(trajectory=self._input_trajectory, selection=indices) - conn.find_molecules(tolerance=tolerance) + conn.find_bonds(tolerance=tolerance) conn.add_bond_information(new_chemical_system) conf = self.configuration["trajectory"]["instance"].configuration( self.configuration["frames"]["value"][0] diff --git a/MDANSE/Src/MDANSE/Framework/QVectors/IQVectors.py b/MDANSE/Src/MDANSE/Framework/QVectors/IQVectors.py index 47588cabd3..573c1be92e 100644 --- a/MDANSE/Src/MDANSE/Framework/QVectors/IQVectors.py +++ b/MDANSE/Src/MDANSE/Framework/QVectors/IQVectors.py @@ -28,10 +28,10 @@ class QVectorsError(Error): class IQVectors(Configurable, metaclass=SubclassFactory): is_lattice = False - def __init__(self, chemical_system, status=None): + def __init__(self, atom_configuration, status=None): Configurable.__init__(self) - self._chemical_system = chemical_system + self._atom_configuration = atom_configuration self._status = status diff --git a/MDANSE/Src/MDANSE/Framework/QVectors/LatticeQVectors.py b/MDANSE/Src/MDANSE/Framework/QVectors/LatticeQVectors.py index 2a4da68fe1..537f545156 100644 --- a/MDANSE/Src/MDANSE/Framework/QVectors/LatticeQVectors.py +++ b/MDANSE/Src/MDANSE/Framework/QVectors/LatticeQVectors.py @@ -22,21 +22,17 @@ class LatticeQVectors(IQVectors): is_lattice = True - def __init__(self, chemical_system, status=None): - super(LatticeQVectors, self).__init__(chemical_system, status) + def __init__(self, atom_configuration, status=None): + super(LatticeQVectors, self).__init__(atom_configuration, status) - if self._chemical_system.configuration is None: + if atom_configuration is None: raise QVectorsError("No configuration set for the chemical system") - if not self._chemical_system.configuration.is_periodic: + if not atom_configuration.is_periodic: raise QVectorsError( "The universe must be periodic for building lattice-based Q vectors" ) - self._inverseUnitCell = ( - 2.0 * np.pi * self._chemical_system.configuration.unit_cell.inverse - ) + self._inverseUnitCell = 2.0 * np.pi * atom_configuration.unit_cell.inverse - self._directUnitCell = ( - 2.0 * np.pi * self._chemical_system.configuration.unit_cell.direct - ) + self._directUnitCell = 2.0 * np.pi * atom_configuration.unit_cell.direct diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py index 0a3238ae87..053f9ef726 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py @@ -41,10 +41,11 @@ def __init__( **kwargs, ): self._chemical_system = trajectory.chemical_system + self._input_trajectory = trajectory self._selection = selection self._frames = trajectory - self._unit_cell = self._chemical_system.configuration - self._periodic = self._chemical_system.configuration.is_periodic + self._unit_cell = self._input_trajectory.configuration(0) + self._periodic = self._input_trajectory.configuration(0).is_periodic self.check_composition(self._chemical_system) self._bonds = None self._bond_mapping = None @@ -59,11 +60,9 @@ def check_composition(self, chemical: ChemicalSystem): chemical -- ChemicalSystem instance connected to the trajectory. """ if self._selection is not None: - atom_elements = [ - atom.symbol for atom in chemical.atoms if atom.index in self._selection - ] + atom_elements = self._chemical_system.atom_list[self._selection] else: - atom_elements = [atom.symbol for atom in chemical.atoms] + atom_elements = self._chemical_system.atom_list unique_elements = np.unique(atom_elements) radii = { element: ATOMS_DATABASE.get_atom_property(element, "covalent_radius") @@ -128,7 +127,7 @@ def periodic_distances( NDArray -- an (N,N) array of squared distances between all the atom pairs, one for each combination of the unit cell vectors. """ - unit_cell = self._chemical_system.configuration.unit_cell + unit_cell = self._input_trajectory.configuration(frame_number).unit_cell vector_a, vector_b, vector_c = ( unit_cell.a_vector, unit_cell.b_vector, @@ -195,31 +194,9 @@ def find_bonds(self, frames: List[int] = None, tolerance: float = 0.2): self._bond_mapping = bond_mapping self._unique_bonds = np.unique(np.sort(bonds, axis=1), axis=0) - def find_molecules(self, tolerance: float = 0.2): - """Uses the internal list of bonds to find atoms that belong to the same - molecules. The grouping of atoms is saved internally. - """ - if self._bond_mapping is None: - self.find_bonds(tolerance=tolerance) - molecules = [] - atom_pool = list(range(len(self._elements))) - - total_graph = nx.Graph() - total_graph.add_nodes_from(atom_pool) - total_graph.add_edges_from(self._unique_bonds) - while len(atom_pool) > 0: - last_atom = atom_pool.pop() - temp_dict = nx.dfs_successors(total_graph, last_atom) - others = reduce(list.__add__, temp_dict.values(), []) - for atom in others: - atom_pool.pop(atom_pool.index(atom)) - molecule = [last_atom] + others - molecules.append(molecule) - self._molecules = molecules - def add_bond_information(self, new_chemical_system: ChemicalSystem): new_chemical_system.add_bonds(self._bonds) - new_chemical_system.add_clusters(self._molecules) + new_chemical_system.find_clusters_from_bonds() def add_point(self, index: int, point: np.ndarray, radius: float) -> bool: return True diff --git a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/hdf5wrapper.py b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/hdf5wrapper.py index c0c403c915..c6069b478d 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/hdf5wrapper.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/hdf5wrapper.py @@ -14,26 +14,31 @@ # along with this program. If not, see . # +import typing import numpy as np from MDANSE.MolecularDynamics.UnitCell import UnitCell +if typing.TYPE_CHECKING: + from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem + from MDANSE.MolecularDynamics.Trajectory import Trajectory + from MDANSE_GUI.MolecularViewer.readers.i_reader import IReader class HDF5Wrapper(IReader): - def __init__(self, fname, trajectory, chemical): + def __init__(self, fname, trajectory: "Trajectory", chemical: "ChemicalSystem"): super(HDF5Wrapper, self).__init__(fname) self._n_atoms = chemical._number_of_atoms self._n_frames = len(trajectory) self._trajectory = trajectory self._chemical_system = chemical self._filename = fname - self._atom_ids = [atom.index for atom in chemical.atoms] - self._atom_types = [atom.symbol for atom in chemical.atoms] + self._atom_ids = chemical._atom_indices + self._atom_types = chemical.atom_list self._atom_names = [ - "_".join([str(x) for x in [atom.symbol, atom.index]]) - for atom in chemical.atoms + str(element) + "_" + str(index) + for element, index in zip(chemical.atom_list, chemical._atom_indices) ] def read_frame(self, frame: int) -> "np.array": diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/PlotDataInfo.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/PlotDataInfo.py index 36df9d6a4b..e8bac120ac 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/PlotDataInfo.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/PlotDataInfo.py @@ -14,10 +14,15 @@ # along with this program. If not, see . # from collections import defaultdict +from typing import TYPE_CHECKING +import numpy as np from qtpy.QtCore import Slot, Signal from qtpy.QtWidgets import QTextBrowser +if TYPE_CHECKING: + from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem + class PlotDataInfo(QTextBrowser): error = Signal(str) @@ -37,13 +42,13 @@ def update_panel(self, input_text): filtered = self.filter(text) self.setHtml(filtered) - def summarise_chemical_system(self, cs): + def summarise_chemical_system(self, cs: "ChemicalSystem"): text = "\n ==== Chemical System summary ==== \n" - counter = defaultdict(int) - for atom in cs.atom_list: - counter[(atom.full_name, atom.symbol)] += 1 - for key, value in counter.items(): - text += f"Full Name: {key[0]}; Element: {key[1]}; Count: {value}\n" + atoms, counts = np.unique(cs.atom_list, return_counts=True) + for ind in range(len(atoms)): + text += f"Element: {atoms[ind]}; Count: {counts[ind]}\n" + for molname, mollist in cs._clusters.items(): + text += f"Molecule: {molname}; Count: {len(mollist)}" text += " ===== \n" return text From 8264962b7b077d44d293808a3de688155ee6a2f8 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 27 Nov 2024 11:46:09 +0000 Subject: [PATCH 20/82] Make GUI jobs executable --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 9 +++-- .../Framework/AtomSelector/all_selector.py | 2 +- .../Framework/AtomSelector/atom_selectors.py | 33 +++++++++++++------ .../MDANSE/Framework/AtomSelector/selector.py | 8 ++--- .../AtomSelectionConfigurator.py | 9 ++--- .../AtomTransmutationConfigurator.py | 6 ++-- .../AxisSelectionConfigurator.py | 4 +-- .../PartialChargeConfigurator.py | 6 ++-- .../InputData/HDFTrajectoryInputData.py | 7 ++-- .../Framework/Jobs/McStasVirtualInstrument.py | 9 ++--- .../Jobs/SolventAccessibleSurface.py | 12 ++++--- .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 6 ++-- .../MDANSE/MolecularDynamics/Connectivity.py | 6 ++-- .../MDANSE/MolecularDynamics/Trajectory.py | 10 ++---- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 11 ++----- .../InputWidgets/AtomSelectionWidget.py | 2 +- .../InputWidgets/AtomTransmutationWidget.py | 4 +-- .../InputWidgets/PartialChargeWidget.py | 2 +- .../MolecularViewer/readers/hdf5wrapper.py | 2 +- .../Tabs/Visualisers/TrajectoryInfo.py | 19 +++++++---- 20 files changed, 89 insertions(+), 78 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 71e96ecaa4..7fb209a478 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -96,12 +96,14 @@ def add_labels(self, label_dict: Dict[str, List[int]]): def add_clusters(self, group_list: List[List[int]]): for group in group_list: + sorted_group = tuple(sorted(set(group))) + if len(sorted_group) < 2: + continue atom_list = [self._atom_types[index] for index in group] unique_atoms, counts = np.unique(atom_list, return_counts=True) name = " ".join( [str(unique_atoms[n]) + str(counts[n]) for n in range(len(counts))] ) - sorted_group = tuple(sorted(group)) if name not in self._clusters: self._clusters[name] = [sorted_group] else: @@ -201,11 +203,11 @@ def copy(self) -> "ChemicalSystem": def find_clusters_from_bonds(self): molecules = [] - atom_pool = list(range(len(self._elements))) + atom_pool = list(self._atom_indices) total_graph = nx.Graph() total_graph.add_nodes_from(atom_pool) - total_graph.add_edges_from(self._unique_bonds) + total_graph.add_edges_from(self._bonds) while len(atom_pool) > 0: last_atom = atom_pool.pop() temp_dict = nx.dfs_successors(total_graph, last_atom) @@ -273,6 +275,7 @@ def load(self, trajectory_filename: str): if "composition" not in source.keys(): source.close() self.legacy_load(trajectory_filename) + return self.rdkit_mol = Chem.RWMol() diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py index 35ca322003..d59502860d 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py @@ -40,4 +40,4 @@ def select_all( if check_exists: return True else: - return set([at.index for at in system.atom_list if at.element != "dummy"]) + return set(system._atom_indices) diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py index cb9bd46cee..73976de128 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py @@ -73,13 +73,20 @@ def select_dummy( All dummy atom indices or a bool if checking match. """ system = trajectory.chemical_system + dummy_list = ["Du", "dummy"] if check_exists: for atm in system.atom_list: - if atm.element == "dummy": + if atm in dummy_list: return True return False else: - return set([at.index for at in system.atom_list if at.element == "dummy"]) + return set( + [ + index + for index, element in enumerate(system.atom_list) + if element in dummy_list + ] + ) def select_atom_name( @@ -103,12 +110,13 @@ def select_atom_name( """ system = trajectory.chemical_system if check_exists: - for atm in system.atom_list: - if atm.name == name: - return True + if name in system.atom_list: + return True return False else: - return set([at.index for at in system.atom_list if at.name == name]) + return set( + [index for index, element in enumerate(system.atom_list) if element == name] + ) def select_atom_fullname( @@ -132,12 +140,17 @@ def select_atom_fullname( """ system = trajectory.chemical_system if check_exists: - for atm in system.atom_list: - if atm.full_name == fullname: - return True + if fullname in system.atom_list: + return True return False else: - return set([at.index for at in system.atom_list if at.full_name == fullname]) + return set( + [ + index + for index, element in enumerate(system.atom_list) + if element == fullname + ] + ) def select_hs_on_element( diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py index 5b6e44bebc..734479ed33 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py @@ -93,10 +93,10 @@ def __init__(self, trajectory: Trajectory) -> None: system = trajectory.chemical_system self.system = system self.trajectory = trajectory - self.all_idxs = set([at.index for at in system.atom_list]) + self.all_idxs = set(system._atom_indices) self.settings = copy.deepcopy(self._default) - symbols = set([at.symbol for at in system.atom_list]) + symbols = set(system.atom_list) # all possible values for the system self._kwarg_vals = { "element": symbols, @@ -107,8 +107,8 @@ def __init__(self, trajectory: Trajectory) -> None: if select_hs_on_element(trajectory, symbol, check_exists=True) ] ), - "name": set([at.name for at in system.atom_list]), - "fullname": set([at.full_name for at in system.atom_list]), + "name": set(system.atom_list), + "fullname": set(system.atom_list), "index": self.all_idxs, } diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py index 1a67690d45..752c3aa77a 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py @@ -62,17 +62,14 @@ def configure(self, value: str) -> None: trajConfig = self._configurable[self._dependencies["trajectory"]] - atoms = sorted( - trajConfig["instance"].chemical_system.atom_list, - key=operator.attrgetter("index"), - ) + atoms = trajConfig["instance"].chemical_system.atom_list selectedAtoms = [atoms[idx] for idx in self["flatten_indices"]] self["selection_length"] = len(self["flatten_indices"]) self["indices"] = [[idx] for idx in self["flatten_indices"]] - self["elements"] = [[at.symbol] for at in selectedAtoms] - self["names"] = [at.symbol for at in selectedAtoms] + self["elements"] = [[at] for at in selectedAtoms] + self["names"] = [at for at in selectedAtoms] self["unique_names"] = sorted(set(self["names"])) self["masses"] = [ [trajConfig["instance"].get_atom_property(n, "atomic_weight")] diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py index 0b198a9cdf..6ec3f36fee 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomTransmutationConfigurator.py @@ -36,8 +36,8 @@ def __init__(self, trajectory: Trajectory) -> None: """ self.selector = Selector(trajectory) self._original_map = {} - for at in trajectory.chemical_system.atom_list: - self._original_map[at.index] = at.symbol + for number, element in enumerate(trajectory.chemical_system.atom_list): + self._original_map[number] = element self._new_map = {} def apply_transmutation( @@ -138,7 +138,7 @@ def configure(self, value: str): traj_config = self._configurable[self._dependencies["trajectory"]] system = traj_config["instance"].chemical_system - idxs = [at.index for at in system.atom_list] + idxs = system._atom_indices self._nTransmutedAtoms = 0 for idx, element in value.items(): diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AxisSelectionConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AxisSelectionConfigurator.py index 49c30772b5..c49ee605a5 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AxisSelectionConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AxisSelectionConfigurator.py @@ -60,13 +60,13 @@ def configure(self, value): self.update(value) e1 = find_atoms_in_molecule( - trajConfig["instance"]._chemical_system, + trajConfig["instance"].chemical_system, self["molecule"], self["endpoint1"], True, ) e2 = find_atoms_in_molecule( - trajConfig["instance"]._chemical_system, + trajConfig["instance"].chemical_system, self["molecule"], self["endpoint2"], True, diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py index 7d40a3f181..5222728afb 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/PartialChargeConfigurator.py @@ -39,9 +39,9 @@ def __init__(self, trajectory: Trajectory) -> None: self._original_map = {} for at_num, at in enumerate(system.atom_list): try: - self._original_map[at.index] = charges[at_num] + self._original_map[at_num] = charges[at_num] except: - self._original_map[at.index] = 0.0 + self._original_map[at_num] = 0.0 self._new_map = {} def update_charges( @@ -145,7 +145,7 @@ def configure(self, value): traj_config = self._configurable[self._dependencies["trajectory"]] system = traj_config["instance"].chemical_system - idxs = [at.index for at in system.atom_list] + idxs = system._atom_indices if any([int(i) not in idxs for i in value.keys()]): self.error_status = "Inputted setting not valid - atom index not found in the current system." diff --git a/MDANSE/Src/MDANSE/Framework/InputData/HDFTrajectoryInputData.py b/MDANSE/Src/MDANSE/Framework/InputData/HDFTrajectoryInputData.py index 42e66c4602..715213aa36 100644 --- a/MDANSE/Src/MDANSE/Framework/InputData/HDFTrajectoryInputData.py +++ b/MDANSE/Src/MDANSE/Framework/InputData/HDFTrajectoryInputData.py @@ -87,11 +87,8 @@ def info(self): mol_types = {} val.append("\nMolecular types found:") - for ce in self._data.chemical_system.chemical_entities: - if ce.__class__.__name__ in mol_types: - mol_types[ce.__class__.__name__] += 1 - else: - mol_types[ce.__class__.__name__] = 1 + for molname, mollist in self._data.chemical_system._clusters.items(): + val.append(f"Molecule: {molname}; Count: {len(mollist)}") for k, v in mol_types.items(): val.append("\t- {:d} {}".format(v, k)) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py b/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py index bd76af2a47..8ef6dc5fdd 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py @@ -126,9 +126,7 @@ def initialize(self): # The number of steps is set to 1 as the job is defined as single McStas run. self.numberOfSteps = 1 - symbols = self.configuration["trajectory"][ - "instance" - ]._chemical_system.atom_list + symbols = self.configuration["trajectory"]["instance"].chemical_system.atom_list # Compute some parameters used for a proper McStas run self._mcStasPhysicalParameters = {"density": 0.0} @@ -183,7 +181,10 @@ def initialize(self): self._mcStasPhysicalParameters["weight"] / cellVolume ) self._mcStasPhysicalParameters["V_rho"] += ( - configuration._chemical_system.number_of_atoms / cellVolume + self.configuration["trajectory"][ + "instance" + ].chemical_system.number_of_atoms + / cellVolume ) self._mcStasPhysicalParameters["density"] /= self.configuration["frames"][ "n_frames" diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py index 5496c2c3ad..5addbb3743 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py @@ -106,14 +106,16 @@ def initialize(self): self.vdwRadii = dict( [ ( - at.index, + number, self.configuration["trajectory"]["instance"].get_atom_property( - at.symbol, "covalent_radius" + element, "covalent_radius" ), ) - for at in self.configuration["trajectory"][ - "instance" - ].chemical_system.atom_list + for number, element in enumerate( + self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_list + ) ] ) self.vdwRadii_list = np.zeros( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index 2d0689390b..60c6f58085 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -97,7 +97,7 @@ def initialize(self): self._input_trajectory = self.configuration["trajectory"]["instance"] self._input_chemical_system = self.configuration["trajectory"][ "instance" - ]._chemical_system + ].chemical_system if self.configuration["unit_cell"]["apply"]: self._new_unit_cell = UnitCell(self.configuration["unit_cell"]["value"]) @@ -112,7 +112,9 @@ def initialize(self): for idx in idxs ] self._indices = indices - self._selectedAtoms = self._input_chemical_system[indices].atom_list[indices] + self._selectedAtoms = [ + self._input_chemical_system.atom_list[ind] for ind in indices + ] new_chemical_system = ChemicalSystem("Edited system") new_chemical_system.initialise_atoms(self._selectedAtoms) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py index 053f9ef726..e9b2ae2181 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py @@ -60,7 +60,9 @@ def check_composition(self, chemical: ChemicalSystem): chemical -- ChemicalSystem instance connected to the trajectory. """ if self._selection is not None: - atom_elements = self._chemical_system.atom_list[self._selection] + atom_elements = [ + self._chemical_system.atom_list[index] for index in self._selection + ] else: atom_elements = self._chemical_system.atom_list unique_elements = np.unique(atom_elements) @@ -195,7 +197,7 @@ def find_bonds(self, frames: List[int] = None, tolerance: float = 0.2): self._unique_bonds = np.unique(np.sort(bonds, axis=1), axis=0) def add_bond_information(self, new_chemical_system: ChemicalSystem): - new_chemical_system.add_bonds(self._bonds) + new_chemical_system.add_bonds(self._unique_bonds) new_chemical_system.find_clusters_from_bonds() def add_point(self, index: int, point: np.ndarray, radius: float) -> bool: diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 1ada1f5295..b401fd86d1 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -675,9 +675,7 @@ def __init__( atoms = chemical_entity.atom_list - masses = [ - ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") for at in atoms - ] + masses = [ATOMS_DATABASE.get_atom_property(at, "atomic_weight") for at in atoms] mass = sum(masses) @@ -695,7 +693,7 @@ def __init__( # relative coords of the CONTIGUOUS reference r_ref = np.zeros((len(atoms), 3), np.float64) for i, at in enumerate(atoms): - r_ref[i] = reference["coordinates"][at.index, :] - ref_com + r_ref[i] = reference["coordinates"][i, :] - ref_com unit_cells, inverse_unit_cells = self._trajectory.get_unit_cells() if unit_cells is not None: @@ -703,9 +701,7 @@ def __init__( inverse_unit_cells = inverse_unit_cells[first:last:step, :, :] for i, at in enumerate(atoms): - r = self._trajectory.read_atomic_trajectory( - at.index, first, last, step, True - ) + r = self._trajectory.read_atomic_trajectory(i, first, last, step, True) r = r - rcms r = r[:, np.newaxis, :] diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index ef6e4b2372..f60b45dae9 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -251,17 +251,12 @@ def read_com_trajectory( if last is None: last = len(self) - indices = [at.index for at in atoms] + indices = [number for number, _ in enumerate(atoms)] try: - masses = np.array( - [self.get_atom_property(at.symbol, "atomic_weight") for at in atoms] - ) + masses = self.chemical_system.atom_property("atomic_weight") except KeyError: masses = np.array( - [ - ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") - for at in atoms - ] + [ATOMS_DATABASE.get_atom_property(at, "atomic_weight") for at in atoms] ) grp = self._h5_file["/configuration"] diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AtomSelectionWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AtomSelectionWidget.py index d39f62e713..af9ed4a9ad 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AtomSelectionWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AtomSelectionWidget.py @@ -304,7 +304,7 @@ def update_selection_textbox(self, idxs: set[int]) -> None: text = [f"Number of atoms selected:\n{num_sel}\n\nSelected atoms:\n"] atoms = self.selector.system.atom_list for idx in idxs: - text.append(f"{idx} ({atoms[idx].full_name})\n") + text.append(f"{idx} ({atoms[idx]})\n") self.selection_textbox.setText("".join(text)) def apply(self) -> None: diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AtomTransmutationWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AtomTransmutationWidget.py index bc2bf1dc53..f2d90f21e1 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AtomTransmutationWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AtomTransmutationWidget.py @@ -139,9 +139,7 @@ def update_transmutation_textbox(self) -> None: text = [f"Number of atoms transmuted:\n{len(map)}\n\nTransmuted atoms:\n"] atoms = self.selector.system.atom_list for idx, symbol in map.items(): - text.append( - f"{idx} ({atoms[idx].full_name}): {atoms[idx].symbol} -> {symbol}\n" - ) + text.append(f"{idx} {atoms[idx]} -> {symbol}\n") self.transmutation_textbox.setText("".join(text)) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/PartialChargeWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/PartialChargeWidget.py index cb16b85b93..5381778733 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/PartialChargeWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/PartialChargeWidget.py @@ -134,7 +134,7 @@ def update_charge_textbox(self) -> None: text = [f"Partial charge mapping:\n"] atoms = self.selector.system.atom_list for idx, charge in map.items(): - text.append(f"{idx} ({atoms[idx].full_name}) -> {charge}\n") + text.append(f"{idx} ({atoms[idx]}) -> {charge}\n") self.charge_textbox.setText("".join(text)) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/hdf5wrapper.py b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/hdf5wrapper.py index c6069b478d..4d352801dc 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/hdf5wrapper.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/hdf5wrapper.py @@ -29,7 +29,7 @@ class HDF5Wrapper(IReader): def __init__(self, fname, trajectory: "Trajectory", chemical: "ChemicalSystem"): super(HDF5Wrapper, self).__init__(fname) - self._n_atoms = chemical._number_of_atoms + self._n_atoms = chemical.number_of_atoms self._n_frames = len(trajectory) self._trajectory = trajectory self._chemical_system = chemical diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py index 765e30023f..46c89ed8b2 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py @@ -13,11 +13,16 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from collections import defaultdict +from typing import TYPE_CHECKING + +import numpy as np from qtpy.QtCore import Slot, Signal from qtpy.QtWidgets import QTextBrowser +if TYPE_CHECKING: + from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem + class TrajectoryInfo(QTextBrowser): error = Signal(str) @@ -46,13 +51,13 @@ def update_panel(self, data: tuple): filtered = self.filter(text) self.setHtml(filtered) - def summarise_chemical_system(self, cs): + def summarise_chemical_system(self, cs: "ChemicalSystem"): text = "\n ==== Chemical System summary ==== \n" - counter = defaultdict(int) - for atom in cs.atom_list: - counter[(atom.full_name, atom.symbol)] += 1 - for key, value in counter.items(): - text += f"Full Name: {key[0]}; Element: {key[1]}; Count: {value}\n" + atoms, counts = np.unique(cs.atom_list, return_counts=True) + for ind in range(len(atoms)): + text += f"Element: {atoms[ind]}; Count: {counts[ind]}\n" + for molname, mollist in cs._clusters.items(): + text += f"Molecule: {molname}; Count: {len(mollist)}" text += " ===== \n" return text From 5a373a5daf03826d054307c3c24e4397c7c9f8d7 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 27 Nov 2024 11:53:58 +0000 Subject: [PATCH 21/82] Remove unused Cython code --- MDANSE/Extensions/atoms_in_shell.pyx | 162 ------------------------- MDANSE/Extensions/fast_calculation.pyx | 121 ------------------ 2 files changed, 283 deletions(-) delete mode 100644 MDANSE/Extensions/atoms_in_shell.pyx delete mode 100644 MDANSE/Extensions/fast_calculation.pyx diff --git a/MDANSE/Extensions/atoms_in_shell.pyx b/MDANSE/Extensions/atoms_in_shell.pyx deleted file mode 100644 index 126987314d..0000000000 --- a/MDANSE/Extensions/atoms_in_shell.pyx +++ /dev/null @@ -1,162 +0,0 @@ - -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import cython -import numpy as np -cimport numpy as np -from numpy cimport ndarray - -cdef extern from "math.h": - - double floor(double x) - double ceil(double x) - double sqrt(double x) - -cdef inline double round(double r): - return floor(r + 0.5) if (r > 0.0) else ceil(r - 0.5) - -def atoms_in_shell_real(ndarray[np.float64_t, ndim=2] config not None, - ndarray[np.float64_t, ndim=2] cell not None, - ndarray[np.float64_t, ndim=2] rcell not None, - int refIndex, - float mini, - float maxi): - - cdef double x, y, z, refx, refy, refz, refsx, refsy, refsz, sdx, sdy, sdz, rx, ry, rz, r2 - - cdef int i - - cdef ndarray[np.float64_t, ndim=2] scaleconfig = np.empty((config.shape[0], 3), dtype=np.float64) - - cdef double mini2 = mini**2 - cdef double maxi2 = maxi**2 - - refx = config[refIndex, 0] - refy = config[refIndex, 1] - refz = config[refIndex, 2] - - for 0 <= i < config.shape[0]: - - x = config[i, 0] - y = config[i, 1] - z = config[i, 2] - - scaleconfig[i, 0] = x*rcell[0, 0] + y*rcell[0, 1] + z*rcell[0, 2] - scaleconfig[i, 1] = x*rcell[1, 0] + y*rcell[1, 1] + z*rcell[1, 2] - scaleconfig[i, 2] = x*rcell[2, 0] + y*rcell[2, 1] + z*rcell[2, 2] - - refsx = scaleconfig[refIndex, 0] - refsy = scaleconfig[refIndex, 1] - refsz = scaleconfig[refIndex, 2] - - indexes = [] - - for 0 <= i < config.shape[0]: - - if i == refIndex: - continue - - sdx = scaleconfig[i, 0] - refsx - sdy = scaleconfig[i, 1] - refsy - sdz = scaleconfig[i, 2] - refsz - - sdx -= round(sdx) - sdy -= round(sdy) - sdz -= round(sdz) - - rx = sdx*cell[0, 0] + sdy*cell[0, 1] + sdz*cell[0, 2] - ry = sdx*cell[1, 0] + sdy*cell[1, 1] + sdz*cell[1, 2] - rz = sdx*cell[2, 0] + sdy*cell[2, 1] + sdz*cell[2, 2] - - r2 = rx*rx + ry*ry + rz*rz - - if r2 >= mini2 and r2 <= maxi2: - indexes.append(i) - - return indexes - -def atoms_in_shell_nopbc(ndarray[np.float64_t, ndim=2] config not None, - int refIndex, - float mini, - float maxi): - - cdef double x, y, z, refx, refy, refz, sdx, sdy, sdz, rx, ry, rz, r2 - - cdef int i - - refx = config[refIndex,0] - refy = config[refIndex,1] - refz = config[refIndex,2] - - cdef double mini2 = mini**2 - cdef double maxi2 = maxi**2 - - indexes = [] - - for 0 <= i < config.shape[0]: - - if i == refIndex: - continue - - rx = config[i,0] - refx - ry = config[i,1] - refy - rz = config[i,2] - refz - - r2 = rx*rx + ry*ry + rz*rz - - if r2 >= mini2 and r2 <= maxi2: - indexes.append(i) - - return indexes - -def atoms_in_shell_box(ndarray[np.float64_t, ndim=2] config not None, - int refIndex, - float mini, - float maxi): - - cdef double x, y, z, refx, refy, refz, sdx, sdy, sdz, r2 - - cdef int i - - cdef double mini2 = mini**2 - cdef double maxi2 = maxi**2 - - refx = config[refIndex,0] - refy = config[refIndex,1] - refz = config[refIndex,2] - - indexes = [] - - for 0 <= i < config.shape[0]: - - if i == refIndex: - continue - - sdx = config[i,0] - refx - sdy = config[i,1] - refy - sdz = config[i,2] - refz - - sdx -= round(sdx) - sdy -= round(sdy) - sdz -= round(sdz) - - r2 = sdx*sdx + sdy*sdy + sdz*sdz - - if r2 >= mini2 and r2 <= maxi2: - indexes.append(i) - - return indexes diff --git a/MDANSE/Extensions/fast_calculation.pyx b/MDANSE/Extensions/fast_calculation.pyx deleted file mode 100644 index 4933c57643..0000000000 --- a/MDANSE/Extensions/fast_calculation.pyx +++ /dev/null @@ -1,121 +0,0 @@ - -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import cython -import numpy as np -cimport numpy as np - - -cdef extern from "math.h": - - double floor(double x) - double ceil(double x) - double sqrt(double x) - - -cdef inline double round(double r): - return floor(r + 0.5) if (r > 0.0) else ceil(r - 0.5) - - -@cython.cdivision(True) -@cython.boundscheck(False) -@cython.wraparound(False) -def cpt_cluster_connectivity_nopbc( - np.ndarray[np.float64_t, ndim=2] coords, - np.ndarray[np.float64_t, ndim=1] covRadii, - np.float32_t tolerance): - - ''' - Compute the connectivity of an atom cluster. - ''' - bonds = [] - cdef int i, j, nbat - cdef float radius, distance - - nbat = len(covRadii) - - for i in range(nbat-1): - radiusi = covRadii[i] + tolerance - for j in range(i+1,nbat): - radius = radiusi + covRadii[j] - distance = (coords[i,0] - coords[j,0])**2 + (coords[i,1] - coords[j,1])**2 + (coords[i,2] - coords[j,2])**2 - if distance <= (radius*radius): - bonds.append([i,j]) - return bonds - - -@cython.cdivision(True) -@cython.boundscheck(False) -@cython.wraparound(False) -def cpt_cluster_connectivity_pbc( - np.ndarray[np.float64_t, ndim=2] coords, - np.ndarray[np.float64_t, ndim=2] cell not None, - np.ndarray[np.float64_t, ndim=2] rcell not None, - np.ndarray[np.float64_t, ndim=1] covRadii, - np.float32_t tolerance, - bonds): - - ''' - Compute the connectivity of an atom cluster. - ''' - - cdef int i, j, nbat - - cdef float radius, distance, sdx, sdy, sdz, rx, ry, rz, r - - nbat = len(covRadii) - - cdef np.ndarray[np.float64_t, ndim=2] scaleconfig = np.empty((coords.shape[0],3),dtype=np.float64) - - for 0 <= i < coords.shape[0]: - - x = coords[i,0] - y = coords[i,1] - z = coords[i,2] - - scaleconfig[i,0] = x*rcell[0,0] + y*rcell[0,1] + z*rcell[0,2] - scaleconfig[i,1] = x*rcell[1,0] + y*rcell[1,1] + z*rcell[1,2] - scaleconfig[i,2] = x*rcell[2,0] + y*rcell[2,1] + z*rcell[2,2] - - for i in range(nbat-1): - - radiusi = covRadii[i] + tolerance - - for j in range(i+1,nbat): - radius = radiusi + covRadii[j] - - sdx = scaleconfig[j,0] - scaleconfig[i,0] - sdy = scaleconfig[j,1] - scaleconfig[i,1] - sdz = scaleconfig[j,2] - scaleconfig[i,2] - - sdx -= round(sdx) - sdy -= round(sdy) - sdz -= round(sdz) - - rx = sdx*cell[0,0] + sdy*cell[0,1] + sdz*cell[0,2] - ry = sdx*cell[1,0] + sdy*cell[1,1] + sdz*cell[1,2] - rz = sdx*cell[2,0] + sdy*cell[2,1] + sdz*cell[2,2] - - r = rx*rx + ry*ry + rz*rz - - if r <= (radius*radius): - bonds.append([i,j]) - - return bonds - - - From 840001e4d25a85583c4156b32781387e62d98b83 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 27 Nov 2024 15:47:23 +0000 Subject: [PATCH 22/82] Replace contiguous_coordinates.pyx with Python code --- MDANSE/Extensions/contiguous_coordinates.pyx | 62 ------ MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 1 + .../MDANSE/MolecularDynamics/Configuration.py | 197 +++++++++++------- MDANSE/Tests/UnitTests/test_configuration.py | 28 --- MDANSE/setup.py | 5 - 5 files changed, 118 insertions(+), 175 deletions(-) diff --git a/MDANSE/Extensions/contiguous_coordinates.pyx b/MDANSE/Extensions/contiguous_coordinates.pyx index a28b63890f..8b498992f6 100644 --- a/MDANSE/Extensions/contiguous_coordinates.pyx +++ b/MDANSE/Extensions/contiguous_coordinates.pyx @@ -124,68 +124,6 @@ def contiguous_coordinates_box(ndarray[np.float64_t, ndim=2] coords not None, return contiguous_coords -def contiguous_offsets_real(ndarray[np.float64_t, ndim=2] coords not None, - ndarray[np.float64_t, ndim=2] cell not None, - ndarray[np.float64_t, ndim=2] rcell not None, - indexes): - - cdef double x, y, z, sdx, sdy, sdz - - cdef int i - - cdef ndarray[np.float64_t, ndim=2] scaleconfig = np.empty((coords.shape[0],3),dtype=np.float64) - - cdef ndarray[np.float64_t, ndim=2] offsets = np.zeros((coords.shape[0],3),dtype=np.float64) - - for 0 <= i < coords.shape[0]: - - x = coords[i,0] - y = coords[i,1] - z = coords[i,2] - - scaleconfig[i,0] = x*rcell[0,0] + y*rcell[0,1] + z*rcell[0,2] - scaleconfig[i,1] = x*rcell[1,0] + y*rcell[1,1] + z*rcell[1,2] - scaleconfig[i,2] = x*rcell[2,0] + y*rcell[2,1] + z*rcell[2,2] - - for idxs in indexes: - if len(idxs) == 1: - continue - - for idx in idxs[1:]: - - sdx = scaleconfig[idx,0] - scaleconfig[idxs[0],0] - sdy = scaleconfig[idx,1] - scaleconfig[idxs[0],1] - sdz = scaleconfig[idx,2] - scaleconfig[idxs[0],2] - - offsets[idx,0] = -round(sdx) - offsets[idx,1] = -round(sdy) - offsets[idx,2] = -round(sdz) - - return offsets - -def contiguous_offsets_box(ndarray[np.float64_t, ndim=2] coords not None, - ndarray[np.float64_t, ndim=2] cell not None, - indexes): - - cdef double sdx, sdy, sdz - - cdef ndarray[np.float64_t, ndim=2] offsets = np.zeros((coords.shape[0], 3), dtype=np.float64) - - for idxs in indexes: - if len(idxs) == 1: - continue - - for idx in idxs[1:]: - - sdx = coords[idx, 0] - coords[idxs[0], 0] - sdy = coords[idx, 1] - coords[idxs[0], 1] - sdz = coords[idx, 2] - coords[idxs[0], 2] - - offsets[idx, 0] = -round(sdx) - offsets[idx, 1] = -round(sdy) - offsets[idx, 2] = -round(sdz) - - return offsets def _recursive_contiguity( ndarray[np.float64_t, ndim=2] contiguous_coords, diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 7fb209a478..027916997a 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -51,6 +51,7 @@ def __init__(self, name: str = "", trajectory=None): if trajectory is not None: self._database = trajectory + self._total_number_of_atoms = 0 self._atom_types = [] self._atom_indices = [] self._labels = {} # arbitrary tag attached to atoms (e.g. residue name) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index bb1bbc6cad..b44387ebea 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -16,17 +16,122 @@ from __future__ import annotations import abc import copy -from typing import Union, TYPE_CHECKING, List +from typing import Union, TYPE_CHECKING, List, Tuple from functools import reduce import numpy as np +import networkx as nx from numpy.typing import ArrayLike +from scipy.spatial import KDTree if TYPE_CHECKING: from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Mathematics.Transformation import RigidBodyTransformation from MDANSE.MolecularDynamics.UnitCell import UnitCell -from MDANSE.Extensions import contiguous_coordinates + + +def contiguous_coordinates_real( + coords: np.ndarray, cell: np.ndarray, rcell: np.ndarray, indexes: List[Tuple[int]] +): + + contiguous_coords = coords.copy() + + scaleconfig = np.matmul(coords, rcell) + + for tupleidxs in indexes: + + if len(tupleidxs) < 2: + continue + + idxs = list(tupleidxs) + sdx = scaleconfig[idxs[1:]] - scaleconfig[idxs[0]] + scaleconfig -= np.round(sdx) + newconfig = np.matmul(scaleconfig, cell) + contiguous_coords[idxs[1:]] = newconfig + + return contiguous_coords + + +def contiguous_coordinates_box( + coords: np.ndarray, cell: np.ndarray, indexes: List[Tuple[int]] +): + + contiguous_coords = coords.copy() + + for tupleidxs in indexes: + + if len(tupleidxs) < 2: + continue + + idxs = list(tupleidxs) + sdx = coords[idxs[1:]] - coords[idxs[0]] + sdx -= np.round(sdx) + newx = coords[idxs[0]] + sdx + contiguous_coords[idxs[1:]] = np.matmul(newx, cell) + + return contiguous_coords + + +def continuous_coordinates( + coords: np.ndarray, + cell: np.ndarray, + rcell: np.ndarray, + index_list: List[List[int]], + max_cutoff: float, +): + + new_coords = coords.copy() + for idx in index_list: + print(f"indices of a single group: {idx}") + new_coords[list(idx)] = shift_segments( + new_coords[list(idx)], cell, rcell, max_cutoff + ) + + return new_coords + + +def shift_segments( + coords: np.ndarray, cell: np.ndarray, rcell: np.ndarray, max_cutoff: float = 0.5 +): + atom_pool = list(range(len(coords))) + tree = KDTree(coords) + distances = tree.sparse_distance_matrix(tree, max_distance=max_cutoff) + bonds = np.unique( + [ + tuple(sorted([key[0], key[1]])) + for key, distance in distances.items() + if distance > 1e-5 + ] + ) + total_graph = nx.Graph() + total_graph.add_nodes_from(atom_pool) + total_graph.add_edges_from(bonds) + segments = [] + while len(atom_pool) > 0: + last_atom = atom_pool.pop() + temp_dict = nx.dfs_successors(total_graph, last_atom) + others = reduce(list.__add__, temp_dict.values(), []) + for atom in others: + atom_pool.pop(atom_pool.index(atom)) + segment = [last_atom] + others + segments.append(sorted(segment)) + if len(segments) < 2: + return coords + new_coords = coords.copy() + frac_coords = np.matmul(coords, rcell) + sizes = [len(segment) for segment in segments] + max_size = max(sizes) + for index, segment in enumerate(segments): + if len(segment) == max_size: + main_segment = segments.pop(index) + break + main_pos = frac_coords[main_segment].mean(axis=0) + for other_segment in segments: + other_pos = frac_coords[other_segment].mean(axis=0) + shift_amplitude = np.round(main_pos - other_pos).astype(int) + shifted_frac = frac_coords[other_segment] + shift_amplitude.reshape((1, 3)) + new_coords[other_segment] = np.matmul(shifted_frac, cell) + return new_coords class ConfigurationError(Exception): @@ -345,9 +450,9 @@ def contiguous_configuration(self) -> PeriodicBoxConfiguration: list.__add__, self._chemical_system._clusters.values(), [] ) - contiguous_coords = contiguous_coordinates.contiguous_coordinates_box( + contiguous_coords = contiguous_coordinates_box( self._variables["coordinates"], - self._unit_cell.transposed_direct, + self.unit_cell.transposed_direct, indices_grouped, ) @@ -355,32 +460,6 @@ def contiguous_configuration(self) -> PeriodicBoxConfiguration: conf._variables["coordinates"] = contiguous_coords return conf - def contiguous_offsets(self, indices: list[int] = None) -> np.ndarray: - """ - Returns the contiguity offsets for a list of chemical entities. - - :param chemical_entities: the list of chemical entities whose offsets are to be calculated or None for all - entities in the chemical system - :type chemical_entities: list - - :return: the offsets - :rtype: numpy.ndarray - """ - if indices is None: - indices_grouped = reduce( - list.__add__, self._chemical_system._clusters.values(), [] - ) - - offsets = contiguous_coordinates.contiguous_offsets_box( - self._variables["coordinates"][ - [item for sublist in indices for item in sublist] - ], - self._unit_cell.transposed_direct, - indices_grouped, - ) - - return offsets - class PeriodicRealConfiguration(_PeriodicConfiguration): is_periodic = True @@ -436,7 +515,7 @@ def contiguous_configuration(self) -> PeriodicRealConfiguration: list.__add__, self._chemical_system._clusters.values(), [] ) - contiguous_coords = contiguous_coordinates.contiguous_coordinates_real( + contiguous_coords = contiguous_coordinates_real( self._variables["coordinates"], self._unit_cell.transposed_direct, self._unit_cell.transposed_inverse, @@ -459,45 +538,22 @@ def continuous_configuration(self) -> PeriodicRealConfiguration: list.__add__, self._chemical_system._clusters.values(), [] ) - contiguous_coords = contiguous_coordinates.continuous_coordinates( + max_cutoff = ( + np.max(self._chemical_system.atom_property("covalent_radius")) * 2.5 + ) + + continuous_coords = continuous_coordinates( self._variables["coordinates"], self._unit_cell.transposed_direct, self._unit_cell.transposed_inverse, indices_grouped, + max_cutoff, ) conf = self.clone() - conf._variables["coordinates"] = contiguous_coords + conf._variables["coordinates"] = continuous_coords return conf - def contiguous_offsets(self, indices: List[int] = None) -> np.ndarray: - """ - Returns the contiguity offsets for a list of chemical entities. - - :param chemical_entities: the list of chemical entities whose offsets are to be calculated or None for all - entities in the chemical system - :type chemical_entities: list - - :return: the offsets - :rtype: numpy.ndarray - """ - - if indices is None: - indices_grouped = reduce( - list.__add__, self._chemical_system._clusters.values(), [] - ) - - offsets = contiguous_coordinates.contiguous_offsets_real( - self._variables["coordinates"][ - [item for sublist in indices for item in sublist] - ], - self._unit_cell.transposed_direct, - self._unit_cell.transposed_inverse, - indices_grouped, - ) - - return offsets - class RealConfiguration(_Configuration): is_periodic = False @@ -561,25 +617,6 @@ def continuous_configuration(self) -> RealConfiguration: """ return self - def contiguous_offsets(self, indices: List[int] = None) -> np.ndarray: - """ - Returns the contiguity offsets for a list of chemical entities, which are always zero for every atom. - - :param chemical_entities: the list of chemical entities whose offsets are to be calculated or None for all - entities in the chemical system - :type chemical_entities: list - - :return: the offsets - :rtype: numpy.ndarray - """ - - if indices is None: - indices = self._chemical_system._atom_indices - - offsets = np.zeros((len(indices), 3)) - - return offsets - if __name__ == "__main__": np.random.seed(1) diff --git a/MDANSE/Tests/UnitTests/test_configuration.py b/MDANSE/Tests/UnitTests/test_configuration.py index 70aaa71860..3b17394e71 100644 --- a/MDANSE/Tests/UnitTests/test_configuration.py +++ b/MDANSE/Tests/UnitTests/test_configuration.py @@ -513,34 +513,6 @@ def test_continuous_configuration(self): ) self.assertEqual(unit_cell, result._unit_cell) - def test_contiguous_offsets_valid_no_input(self): - coords = np.array( - [ - [14.0, 3.0, 6.0], - [32.0, 9.0, 15.0], - [50.0, 15.0, 24.0], - [68.0, 21.0, 33.0], - ] - ) - unit_cell = UnitCell( - np.array([[1.0, 2.0, 1.0], [2.0, -1.0, 1.0], [3.0, 1.0, 1.0]]) - ) - conf = PeriodicRealConfiguration(self.chem_system, coords, unit_cell) - - offsets = conf.contiguous_offsets() - self.assertTrue( - np.allclose( - [ - [0.0, 0.0, 0.0], - [-3.0, -3.0, -3.0], - [-6.0, -6.0, -6.0], - [-9.0, -9.0, -9.0], - ], - offsets, - ), - f"\nactual = {offsets}", - ) - class TestRealConfiguration(unittest.TestCase): def setUp(self): diff --git a/MDANSE/setup.py b/MDANSE/setup.py index f5c588d667..860496060f 100644 --- a/MDANSE/setup.py +++ b/MDANSE/setup.py @@ -258,11 +258,6 @@ class mdanse_build_api(mdanse_build_doc): include_dirs=INCLUDE_DIR, sources=[os.path.join("Extensions", "van_hove.pyx")], ), - Extension( - "MDANSE.Extensions.fast_calculation", - include_dirs=INCLUDE_DIR, - sources=[os.path.join("Extensions", "fast_calculation.pyx")], - ), Extension( "MDANSE.Extensions.sas_fast_calc", include_dirs=INCLUDE_DIR, From 745799baeace29b978b7c14a9a39aeb6e485b161 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 28 Nov 2024 10:28:11 +0000 Subject: [PATCH 23/82] Make configuration unit tests pass --- MDANSE/Extensions/contiguous_coordinates.pyx | 214 ------------------ .../MDANSE/MolecularDynamics/Configuration.py | 133 +++++++---- MDANSE/Tests/UnitTests/test_configuration.py | 35 ++- 3 files changed, 121 insertions(+), 261 deletions(-) delete mode 100644 MDANSE/Extensions/contiguous_coordinates.pyx diff --git a/MDANSE/Extensions/contiguous_coordinates.pyx b/MDANSE/Extensions/contiguous_coordinates.pyx deleted file mode 100644 index 8b498992f6..0000000000 --- a/MDANSE/Extensions/contiguous_coordinates.pyx +++ /dev/null @@ -1,214 +0,0 @@ - -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import sys - -import cython -import numpy as np -cimport numpy as np -from numpy cimport ndarray - - -cdef extern from "math.h": - - double floor(double x) - double ceil(double x) - double sqrt(double x) - -cdef inline double round(double r): - return floor(r + 0.5) if (r > 0.0) else ceil(r - 0.5) - -def contiguous_coordinates_real(ndarray[np.float64_t, ndim=2] coords not None, - ndarray[np.float64_t, ndim=2] cell not None, - ndarray[np.float64_t, ndim=2] rcell not None, - indexes): - - cdef double x, y, z, sdx, sdy, sdz, newx, newy, newz - - cdef int i - - - cdef ndarray[np.float64_t, ndim=2] contiguous_coords = np.empty((coords.shape[0],3),dtype=np.float64) - - cdef ndarray[np.float64_t, ndim=2] scaleconfig = np.empty((coords.shape[0],3),dtype=np.float64) - - for 0 <= i < coords.shape[0]: - - x = coords[i,0] - y = coords[i,1] - z = coords[i,2] - - scaleconfig[i,0] = x*rcell[0,0] + y*rcell[0,1] + z*rcell[0,2] - scaleconfig[i,1] = x*rcell[1,0] + y*rcell[1,1] + z*rcell[1,2] - scaleconfig[i,2] = x*rcell[2,0] + y*rcell[2,1] + z*rcell[2,2] - - for idxs in indexes: - - if not idxs: - continue - - contiguous_coords[idxs[0],0] = coords[idxs[0],0] - contiguous_coords[idxs[0],1] = coords[idxs[0],1] - contiguous_coords[idxs[0],2] = coords[idxs[0],2] - - if len(idxs) == 1: - continue - - for idx in idxs[1:]: - - sdx = scaleconfig[idx,0] - scaleconfig[idxs[0],0] - sdy = scaleconfig[idx,1] - scaleconfig[idxs[0],1] - sdz = scaleconfig[idx,2] - scaleconfig[idxs[0],2] - - sdx -= round(sdx) - sdy -= round(sdy) - sdz -= round(sdz) - - newx = scaleconfig[idxs[0],0] + sdx - newy = scaleconfig[idxs[0],1] + sdy - newz = scaleconfig[idxs[0],2] + sdz - - contiguous_coords[idx,0] = newx*cell[0,0] + newy*cell[0,1] + newz*cell[0,2] - contiguous_coords[idx,1] = newx*cell[1,0] + newy*cell[1,1] + newz*cell[1,2] - contiguous_coords[idx,2] = newx*cell[2,0] + newy*cell[2,1] + newz*cell[2,2] - - return contiguous_coords - -def contiguous_coordinates_box(ndarray[np.float64_t, ndim=2] coords not None, - ndarray[np.float64_t, ndim=2] cell not None, - indexes): - - cdef double sdx, sdy, sdz, newx, newy, newz - - cdef ndarray[np.float64_t, ndim=2] contiguous_coords = np.empty((coords.shape[0], 3), dtype=np.float64) - - for idxs in indexes: - contiguous_coords[idxs[0], 0] = coords[idxs[0], 0] - contiguous_coords[idxs[0], 1] = coords[idxs[0], 1] - contiguous_coords[idxs[0], 2] = coords[idxs[0], 2] - - if len(idxs) == 1: - continue - - for idx in idxs[1:]: - - sdx = coords[idx, 0] - coords[idxs[0], 0] - sdy = coords[idx, 1] - coords[idxs[0], 1] - sdz = coords[idx, 2] - coords[idxs[0], 2] - - sdx -= round(sdx) - sdy -= round(sdy) - sdz -= round(sdz) - - newx = coords[idxs[0], 0] + sdx - newy = coords[idxs[0], 1] + sdy - newz = coords[idxs[0], 2] + sdz - - contiguous_coords[idx, 0] = newx*cell[0, 0] + newy*cell[0, 1] + newz*cell[0, 2] - contiguous_coords[idx, 1] = newx*cell[1, 0] + newy*cell[1, 1] + newz*cell[1, 2] - contiguous_coords[idx, 2] = newx*cell[2, 0] + newy*cell[2, 1] + newz*cell[2, 2] - - return contiguous_coords - - -def _recursive_contiguity( - ndarray[np.float64_t, ndim=2] contiguous_coords, - ndarray[np.float64_t, ndim=2] cell not None, - ndarray[np.float64_t, ndim=2] rcell not None, - ndarray[np.int8_t, ndim=1] processed not None, - bonds, - seed): - - cdef double refx, refy, refz, brefx, brefy, brefz,x, y, z, bx, by, bz, bdx, bdy, bdz - - # The seed atom is marked as processed - processed[seed] = 1 - - # Convert from real to box coordinates for the seed atom - refx = contiguous_coords[seed,0] - refy = contiguous_coords[seed,1] - refz = contiguous_coords[seed,2] - - brefx = refx*rcell[0,0] + refy*rcell[0,1] + refz*rcell[0,2] - brefy = refx*rcell[1,0] + refy*rcell[1,1] + refz*rcell[1,2] - brefz = refx*rcell[2,0] + refy*rcell[2,1] + refz*rcell[2,2] - - bonded_atoms = bonds[seed] - - # Loop over the atoms bonded to the seed - for bat in bonded_atoms: - - # If the bonded atom is marked as processed skip it - if processed[bat] == 1: - continue - - # Convert from real to box coordinates for the bonded atom - x = contiguous_coords[bat,0] - y = contiguous_coords[bat,1] - z = contiguous_coords[bat,2] - - bx = x*rcell[0,0] + y*rcell[0,1] + z*rcell[0,2] - by = x*rcell[1,0] + y*rcell[1,1] + z*rcell[1,2] - bz = x*rcell[2,0] + y*rcell[2,1] + z*rcell[2,2] - - # Apply the PBC - bdx = bx - brefx - bdy = by - brefy - bdz = bz - brefz - - bdx -= round(bdx) - bdy -= round(bdy) - bdz -= round(bdz) - - bx = brefx + bdx - by = brefy + bdy - bz = brefz + bdz - - # Convert back from box to real coordinates - contiguous_coords[bat,0] = bx*cell[0,0] + by*cell[0,1] + bz*cell[0,2] - contiguous_coords[bat,1] = bx*cell[1,0] + by*cell[1,1] + bz*cell[1,2] - contiguous_coords[bat,2] = bx*cell[2,0] + by*cell[2,1] + bz*cell[2,2] - - _recursive_contiguity(contiguous_coords,cell,rcell,processed,bonds,bat) - -def continuous_coordinates( - ndarray[np.float64_t, ndim=2] coords not None, - ndarray[np.float64_t, ndim=2] cell not None, - ndarray[np.float64_t, ndim=2] rcell not None, - index_list, - selected_indexes=None): - - cdef int ref_idx - - cdef ndarray[np.float64_t, ndim=2] continuous_coords = coords - - cdef np.ndarray[np.int8_t] processed = np.zeros((coords.shape[0],), dtype=np.int8) - - for idx in index_list: - - _recursive_contiguity(continuous_coords, cell, rcell, processed, bonds, idx) - - return continuous_coords[selected_indexes,:] - - - - - - - - - diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index b44387ebea..a2c1f17998 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -22,7 +22,6 @@ import numpy as np import networkx as nx from numpy.typing import ArrayLike -from scipy.spatial import KDTree if TYPE_CHECKING: from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem @@ -31,34 +30,72 @@ def contiguous_coordinates_real( - coords: np.ndarray, cell: np.ndarray, rcell: np.ndarray, indexes: List[Tuple[int]] + coords: np.ndarray, cell: np.ndarray, rcell: np.ndarray, indices: List[Tuple[int]] ): + """Translates atoms by a lattice vector. Returns a coordinate array + in which atoms in each segment are separated from the first atom + by less than half the simulation box length. + + Parameters + ---------- + coords : np.ndarray + Array of atom coordinates + cell : np.ndarray + 3x3 unit cell array + rcell : np.ndarray + 3x3 reciprocal cell array + indices : List[Tuple[int]] + a list of index group, as in [[1,2,3], [7,8]] + (this would ensure 2 and 3 are close to 1, and 8 is close to 7) + + Returns + ------- + np.ndarray + new coordinate array with the translations applied + """ contiguous_coords = coords.copy() scaleconfig = np.matmul(coords, rcell) - for tupleidxs in indexes: + for tupleidxs in indices: if len(tupleidxs) < 2: continue idxs = list(tupleidxs) sdx = scaleconfig[idxs[1:]] - scaleconfig[idxs[0]] - scaleconfig -= np.round(sdx) - newconfig = np.matmul(scaleconfig, cell) + scaleconfig[idxs[1:]] -= np.round(sdx) + newconfig = np.matmul(scaleconfig[idxs[1:]], cell) contiguous_coords[idxs[1:]] = newconfig return contiguous_coords def contiguous_coordinates_box( - coords: np.ndarray, cell: np.ndarray, indexes: List[Tuple[int]] + coords: np.ndarray, cell: np.ndarray, indices: List[Tuple[int]] ): + """_summary_ + + Parameters + ---------- + coords : np.ndarray + Array of fractional coordinates + cell : np.ndarray + 3x3 unit cell array + indices : List[Tuple[int]] + a list of index group, as in [[1,2,3], [7,8]] + (this would ensure 2 and 3 are close to 1, and 8 is close to 7) + + Returns + ------- + np.ndarray + array of atom coordinates with the translations applied + """ contiguous_coords = coords.copy() - for tupleidxs in indexes: + for tupleidxs in indices: if len(tupleidxs) < 2: continue @@ -77,35 +114,54 @@ def continuous_coordinates( cell: np.ndarray, rcell: np.ndarray, index_list: List[List[int]], - max_cutoff: float, + bond_list: List[Tuple[int]], ): + """Translates atoms by lattice vectors to ensure that + no bonds are broken. Does nothing if no bonds are defined + in the system. + + Parameters + ---------- + coords : np.ndarray + Array of atom coordinates + cell : np.ndarray + 3x3 unit cell array + rcell : np.ndarray + 3x3 reciprocal cell array + index_list : List[List[int]] + List of clusters in the system + bond_list : List[Tuple[int]] + List of bonds in the system + + Returns + ------- + np.ndarray + new array of atom coordinates with translations applied + """ new_coords = coords.copy() for idx in index_list: print(f"indices of a single group: {idx}") - new_coords[list(idx)] = shift_segments( - new_coords[list(idx)], cell, rcell, max_cutoff - ) + relevant_bonds = [bond for bond in bond_list if bond[0] in idx] + if len(relevant_bonds) > 0: + new_coords = shift_segments(new_coords, cell, rcell, idx, relevant_bonds) return new_coords def shift_segments( - coords: np.ndarray, cell: np.ndarray, rcell: np.ndarray, max_cutoff: float = 0.5 + coords: np.ndarray, + cell: np.ndarray, + rcell: np.ndarray, + index_list: List[int], + bond_list: List[Tuple[int]], ): - atom_pool = list(range(len(coords))) - tree = KDTree(coords) - distances = tree.sparse_distance_matrix(tree, max_distance=max_cutoff) - bonds = np.unique( - [ - tuple(sorted([key[0], key[1]])) - for key, distance in distances.items() - if distance > 1e-5 - ] - ) + atom_pool = list(index_list) + coord_indices = list(index_list) + print(coords[coord_indices]) total_graph = nx.Graph() total_graph.add_nodes_from(atom_pool) - total_graph.add_edges_from(bonds) + total_graph.add_edges_from(bond_list) segments = [] while len(atom_pool) > 0: last_atom = atom_pool.pop() @@ -115,23 +171,8 @@ def shift_segments( atom_pool.pop(atom_pool.index(atom)) segment = [last_atom] + others segments.append(sorted(segment)) - if len(segments) < 2: - return coords - new_coords = coords.copy() - frac_coords = np.matmul(coords, rcell) - sizes = [len(segment) for segment in segments] - max_size = max(sizes) - for index, segment in enumerate(segments): - if len(segment) == max_size: - main_segment = segments.pop(index) - break - main_pos = frac_coords[main_segment].mean(axis=0) - for other_segment in segments: - other_pos = frac_coords[other_segment].mean(axis=0) - shift_amplitude = np.round(main_pos - other_pos).astype(int) - shifted_frac = frac_coords[other_segment] + shift_amplitude.reshape((1, 3)) - new_coords[other_segment] = np.matmul(shifted_frac, cell) - return new_coords + print(segments) + return contiguous_coordinates_real(coords, cell, rcell, segments) class ConfigurationError(Exception): @@ -452,7 +493,7 @@ def contiguous_configuration(self) -> PeriodicBoxConfiguration: contiguous_coords = contiguous_coordinates_box( self._variables["coordinates"], - self.unit_cell.transposed_direct, + self.unit_cell.direct, indices_grouped, ) @@ -517,8 +558,8 @@ def contiguous_configuration(self) -> PeriodicRealConfiguration: contiguous_coords = contiguous_coordinates_real( self._variables["coordinates"], - self._unit_cell.transposed_direct, - self._unit_cell.transposed_inverse, + self._unit_cell.direct, + self._unit_cell.inverse, indices_grouped, ) @@ -544,10 +585,10 @@ def continuous_configuration(self) -> PeriodicRealConfiguration: continuous_coords = continuous_coordinates( self._variables["coordinates"], - self._unit_cell.transposed_direct, - self._unit_cell.transposed_inverse, + self._unit_cell.direct, + self._unit_cell.inverse, indices_grouped, - max_cutoff, + self.chemical_system._bonds, ) conf = self.clone() diff --git a/MDANSE/Tests/UnitTests/test_configuration.py b/MDANSE/Tests/UnitTests/test_configuration.py index 3b17394e71..4ed5a919a1 100644 --- a/MDANSE/Tests/UnitTests/test_configuration.py +++ b/MDANSE/Tests/UnitTests/test_configuration.py @@ -481,7 +481,7 @@ def test_contiguous_configuration(self): ) self.assertEqual(unit_cell, result._unit_cell) - def test_continuous_configuration(self): + def test_continuous_configuration_without_bonds(self): coords = np.array( [ [14.0, 3.0, 6.0], @@ -511,6 +511,39 @@ def test_continuous_configuration(self): ), f'\nactual = {result["coordinates"]}', ) + self.assertEqual(unit_cell, result._unit_cell) + + def test_continuous_configuration_with_bonds(self): + coords = np.array( + [ + [14.0, 3.0, 6.0], + [32.0, 9.0, 15.0], + [50.0, 15.0, 24.0], + [68.0, 21.0, 33.0], + ] + ) + unit_cell = UnitCell( + np.array([[1.0, 2.0, 1.0], [2.0, -1.0, 1.0], [3.0, 1.0, 1.0]]) + ) + self.chem_system.add_bonds([(0,1),(2,3)]) + conf = PeriodicRealConfiguration(self.chem_system, coords, unit_cell) + + result = conf.continuous_configuration() + self.assertTrue(isinstance(result, PeriodicRealConfiguration)) + self.assertEqual(repr(self.chem_system), repr(result._chemical_system)) + self.assertEqual(["coordinates"], list(result._variables.keys())) + self.assertTrue( + np.allclose( + [ + [14.0, 3.0, 6.0], + [14.0, 3.0, 6.0], + [50.0, 15.0, 24.0], + [50.0, 15.0, 24.0], + ], + result["coordinates"], + ), + f'\nactual = {result["coordinates"]}', + ) self.assertEqual(unit_cell, result._unit_cell) From bad468084aa2d37562b4e5715f2c3c9ae9f5253d Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 28 Nov 2024 10:31:21 +0000 Subject: [PATCH 24/82] Simplify continuous coordinate calculation --- .../MDANSE/MolecularDynamics/Configuration.py | 34 +------------------ MDANSE/Tests/UnitTests/test_configuration.py | 6 ++-- 2 files changed, 4 insertions(+), 36 deletions(-) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index a2c1f17998..24c183634c 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -113,7 +113,6 @@ def continuous_coordinates( coords: np.ndarray, cell: np.ndarray, rcell: np.ndarray, - index_list: List[List[int]], bond_list: List[Tuple[int]], ): """Translates atoms by lattice vectors to ensure that @@ -128,8 +127,6 @@ def continuous_coordinates( 3x3 unit cell array rcell : np.ndarray 3x3 reciprocal cell array - index_list : List[List[int]] - List of clusters in the system bond_list : List[Tuple[int]] List of bonds in the system @@ -138,27 +135,7 @@ def continuous_coordinates( np.ndarray new array of atom coordinates with translations applied """ - - new_coords = coords.copy() - for idx in index_list: - print(f"indices of a single group: {idx}") - relevant_bonds = [bond for bond in bond_list if bond[0] in idx] - if len(relevant_bonds) > 0: - new_coords = shift_segments(new_coords, cell, rcell, idx, relevant_bonds) - - return new_coords - - -def shift_segments( - coords: np.ndarray, - cell: np.ndarray, - rcell: np.ndarray, - index_list: List[int], - bond_list: List[Tuple[int]], -): - atom_pool = list(index_list) - coord_indices = list(index_list) - print(coords[coord_indices]) + atom_pool = list(range(len(coords))) total_graph = nx.Graph() total_graph.add_nodes_from(atom_pool) total_graph.add_edges_from(bond_list) @@ -575,19 +552,10 @@ def continuous_configuration(self) -> PeriodicRealConfiguration: :rtype: :class: `MDANSE.MolecularDynamics.Configuration.PeriodicBoxConfiguration` """ - indices_grouped = reduce( - list.__add__, self._chemical_system._clusters.values(), [] - ) - - max_cutoff = ( - np.max(self._chemical_system.atom_property("covalent_radius")) * 2.5 - ) - continuous_coords = continuous_coordinates( self._variables["coordinates"], self._unit_cell.direct, self._unit_cell.inverse, - indices_grouped, self.chemical_system._bonds, ) diff --git a/MDANSE/Tests/UnitTests/test_configuration.py b/MDANSE/Tests/UnitTests/test_configuration.py index 4ed5a919a1..668d4fce2c 100644 --- a/MDANSE/Tests/UnitTests/test_configuration.py +++ b/MDANSE/Tests/UnitTests/test_configuration.py @@ -511,8 +511,8 @@ def test_continuous_configuration_without_bonds(self): ), f'\nactual = {result["coordinates"]}', ) - self.assertEqual(unit_cell, result._unit_cell) - + self.assertEqual(unit_cell, result._unit_cell) + def test_continuous_configuration_with_bonds(self): coords = np.array( [ @@ -525,7 +525,7 @@ def test_continuous_configuration_with_bonds(self): unit_cell = UnitCell( np.array([[1.0, 2.0, 1.0], [2.0, -1.0, 1.0], [3.0, 1.0, 1.0]]) ) - self.chem_system.add_bonds([(0,1),(2,3)]) + self.chem_system.add_bonds([(0, 1), (2, 3)]) conf = PeriodicRealConfiguration(self.chem_system, coords, unit_cell) result = conf.continuous_configuration() From 17a69b6d8fff1c9eac2218be8f606e79ac123b69 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 28 Nov 2024 11:51:15 +0000 Subject: [PATCH 25/82] Replace com_trajectory extension with Python code --- MDANSE/Extensions/com_trajectory.pyx | 206 ------------------ .../CentreOfMassTrajectory.py | 92 ++++++++ .../MDANSE/MolecularDynamics/Connectivity.py | 4 +- .../MolecularDynamics/MockTrajectory.py | 29 +-- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 33 ++- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 39 ++-- MDANSE/Tests/UnitTests/test_trajectory.py | 4 +- 7 files changed, 137 insertions(+), 270 deletions(-) delete mode 100644 MDANSE/Extensions/com_trajectory.pyx create mode 100644 MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py diff --git a/MDANSE/Extensions/com_trajectory.pyx b/MDANSE/Extensions/com_trajectory.pyx deleted file mode 100644 index 54a8182d4a..0000000000 --- a/MDANSE/Extensions/com_trajectory.pyx +++ /dev/null @@ -1,206 +0,0 @@ - -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import sys - -import cython -import numpy as np -cimport numpy as np - -cdef extern from "math.h": - - double floor(double x) - double ceil(double x) - double sqrt(double x) - -cdef inline double round(double r): - return floor(r + 0.5) if (r > 0.0) else ceil(r - 0.5) - -def _recursive_contiguity( - np.ndarray[np.float64_t, ndim=2] box_coords, - np.ndarray[np.int8_t, ndim=1] processed not None, - bonds, - ref): - - cdef int bat - - cdef double brefx, brefy, brefz, bx, by, bz, bdx, bdy, bdz - - brefx = box_coords[ref,0] - brefy = box_coords[ref,1] - brefz = box_coords[ref,2] - - bonded_atoms = bonds[ref] - - processed[ref] = 1 - - for bat in bonded_atoms: - - if processed[bat] == 1: - continue - - bx = box_coords[bat,0] - by = box_coords[bat,1] - bz = box_coords[bat,2] - - bdx = bx - brefx - bdy = by - brefy - bdz = bz - brefz - - bdx -= round(bdx) - bdy -= round(bdy) - bdz -= round(bdz) - - bx = brefx + bdx - by = brefy + bdy - bz = brefz + bdz - - box_coords[bat,0] = bx - box_coords[bat,1] = by - box_coords[bat,2] = bz - - _recursive_contiguity(box_coords,processed, bonds, bat) - -@cython.boundscheck(False) -@cython.wraparound(False) -@cython.cdivision(True) -def com_trajectory( - np.ndarray[np.float64_t, ndim=3] coords not None, - np.ndarray[np.float64_t, ndim=3] cell not None, - np.ndarray[np.float64_t, ndim=3] rcell not None, - np.ndarray[np.float64_t, ndim=1] masses not None, - chemical_entity_indexes, - selected_indexes, - bonds, - box_coordinates = False): - - cdef double x, y, z, refx, refy, refz, \ - srefx, srefy, srefz, sx, sy, sz, sdx, sdy, sdz, \ - sumMasses, comx, comy, comz - - cdef int i, j, idx, idx0 - - cdef np.ndarray[np.float64_t, ndim=2] trajectory = np.empty((coords.shape[0],3),dtype=np.float64) - - cdef np.ndarray[np.float64_t, ndim=2] com_coords - - cdef np.ndarray[np.int8_t] processed - - cdef np.ndarray[np.float64_t, ndim=3] box_coords = np.empty((coords.shape[0],coords.shape[1],3),dtype=np.float64) - - - old_recursionlimit = sys.getrecursionlimit() - sys.setrecursionlimit(100000) - - # Loop over the time - for 0 <= i < coords.shape[0]: - - # Loop over the atoms - for 0 <= j < coords.shape[1]: - - x = coords[i,j,0] - y = coords[i,j,1] - z = coords[i,j,2] - - # Convert the real coordinates to box coordinates - box_coords[i,j,0] = x*rcell[i,0,0] + y*rcell[i,0,1] + z*rcell[i,0,2] - box_coords[i,j,1] = x*rcell[i,1,0] + y*rcell[i,1,1] + z*rcell[i,1,2] - box_coords[i,j,2] = x*rcell[i,2,0] + y*rcell[i,2,1] + z*rcell[i,2,2] - - # Loop over the time - for 0 <= i < coords.shape[0]: - - com_coords = box_coords[i,:,:] - - processed = np.zeros((com_coords.shape[0],), dtype=np.int8) - - for idxs in chemical_entity_indexes: - - if len(idxs) > 1: - ref_idx = idxs.pop(0) - _recursive_contiguity(com_coords, processed, bonds, ref_idx) - - idx0 = selected_indexes[0] - - # The first atom is taken as reference - srefx = com_coords[idx0,0] - srefy = com_coords[idx0,1] - srefz = com_coords[idx0,2] - - comx = masses[0]*srefx - comy = masses[0]*srefy - comz = masses[0]*srefz - - sumMasses = masses[0] - - # Loop over the other atoms (if any) - for j in range(1,len(selected_indexes)): - - idx = selected_indexes[j] - - sx = com_coords[idx,0] - sy = com_coords[idx,1] - sz = com_coords[idx,2] - - # Update the center of mass - comx += masses[j]*sx - comy += masses[j]*sy - comz += masses[j]*sz - - sumMasses += masses[j] - - if i == 0: - - trajectory[i,0] = comx/sumMasses - trajectory[i,1] = comy/sumMasses - trajectory[i,2] = comz/sumMasses - - # The step i-1 is taken as the reference - else: - - comx /= sumMasses - comy /= sumMasses - comz /= sumMasses - - sdx = comx - trajectory[i-1,0] - sdy = comy - trajectory[i-1,1] - sdz = comz - trajectory[i-1,2] - - sdx -= round(sdx) - sdy -= round(sdy) - sdz -= round(sdz) - - trajectory[i,0] = trajectory[i-1,0] + sdx - trajectory[i,1] = trajectory[i-1,1] + sdy - trajectory[i,2] = trajectory[i-1,2] + sdz - - if not box_coordinates: - - for 0 <= i < trajectory.shape[0]: - - x = trajectory[i,0] - y = trajectory[i,1] - z = trajectory[i,2] - - trajectory[i,0] = x*cell[i,0,0] + y*cell[i,0,1] + z*cell[i,0,2] - trajectory[i,1] = x*cell[i,1,0] + y*cell[i,1,1] + z*cell[i,1,2] - trajectory[i,2] = x*cell[i,2,0] + y*cell[i,2,1] + z*cell[i,2,2] - - sys.setrecursionlimit(old_recursionlimit) - - return trajectory - diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py new file mode 100644 index 0000000000..b4b821d5fa --- /dev/null +++ b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py @@ -0,0 +1,92 @@ +# This file is part of MDANSE. +# +# MDANSE is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# + +from typing import List, Dict + +import numpy as np + +from MDANSE.MolecularDynamics.Configuration import ( + contiguous_coordinates_real, + contiguous_coordinates_box, +) + + +def centre_of_mass(coords: np.ndarray, masses: np.ndarray) -> np.ndarray: + scaled_positions = coords * masses.reshape((len(coords), 1)) + return scaled_positions.mean(axis=0) / masses.mean() + + +def com_single_frame( + coords: np.ndarray, + cell: np.ndarray, + masses: List[float], + clusters: List[List[int]], + selection: List[int], +): + """Calculates the centre of mass of a single trajectory frame. + Assumes that the input coordinates are FRACTIONAL. + + Parameters + ---------- + coords : np.ndarray + Atom coordinates + cell : np.ndarray + 3x3 unit cell array + rcell : np.ndarray + 3x3 reciprocal cell array + masses : List[float] + array of atom masses + clusters : List[List[int]] + groups of atoms to be made contiguous + selection : List[int] + list of atoms to include in the centre of mass + box_coordinates : bool, optional + use fractional input coordinates, by default False + """ + new_coordinates = contiguous_coordinates_box(coords, cell, clusters) + return centre_of_mass(new_coordinates[selection], masses[selection]) + + +def com_trajectory( + coords_vs_time: np.ndarray, + cells: np.ndarray, + rcells: np.ndarray, + masses: List[float], + clusters, + selection, + box_coordinates=False, +): + + trajectory = np.empty((coords_vs_time.shape[0], 3), dtype=np.float64) + + for timestep in range(len(trajectory)): + frac_coordinates = np.matmul(coords_vs_time[timestep], rcells[timestep]) + trajectory[timestep] = com_single_frame( + frac_coordinates, cells[timestep], masses, clusters, selection + ) + + for timestep in range(len(trajectory) - 1): + step = trajectory[timestep + 1] - trajectory[timestep] + step -= np.round(step) + trajectory[timestep + 1] = trajectory[timestep] + step + + if not box_coordinates: + for timestep in range(len(trajectory)): + trajectory[timestep] = np.matmul( + trajectory[timestep : timestep + 1], cells[timestep] + ) + + return trajectory diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py index e9b2ae2181..a4f2b0841b 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Connectivity.py @@ -15,13 +15,11 @@ # from itertools import product -from functools import reduce -from typing import List, Dict +from typing import List import numpy as np from numpy.typing import NDArray from scipy.spatial import KDTree -import networkx as nx from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index 5a475c6e4b..dc881c43fd 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -23,7 +23,7 @@ from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Framework.Units import measure from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem -from MDANSE.Extensions import com_trajectory +from MDANSE.MolecularDynamics.CentreOfMassTrajectory import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, @@ -362,37 +362,24 @@ def read_com_trajectory( if self._pbc: direct_cells = np.array( - [ - self.unit_cell(fnum).transposed_direct - for fnum in range(first, last, step) - ] + [self.unit_cell(fnum).direct for fnum in range(first, last, step)] ) inverse_cells = np.array( - [ - self.unit_cell(fnum).transposed_inverse - for fnum in range(first, last, step) - ] + [self.unit_cell(fnum).inverse for fnum in range(first, last, step)] ) - top_lvl_chemical_entities = set( - [at.top_level_chemical_entity for at in atoms] - ) - top_lvl_chemical_entities_indices = [ - [at.index for at in e.atom_list] for e in top_lvl_chemical_entities + clusters = [ + cluster_indices + for cluster_indices in self.chemical_system._clusters.values() ] - bonds = {} - for e in top_lvl_chemical_entities: - for at in e.atom_list: - bonds[at.index] = [other_at.index for other_at in at.bonds] - com_traj = com_trajectory.com_trajectory( + com_traj = com_trajectory( coords, direct_cells, inverse_cells, masses, - top_lvl_chemical_entities_indices, + clusters, indices, - bonds, box_coordinates=box_coordinates, ) diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index 50a2c33f0a..8a92d99934 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -24,7 +24,7 @@ from MDANSE.Framework.Units import measure from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem -from MDANSE.Extensions import com_trajectory +from MDANSE.MolecularDynamics.CentreOfMassTrajectory import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, @@ -340,10 +340,14 @@ def read_com_trajectory( atoms = [self.chemical_system.atom_list[index] for index in atom_indices] try: - masses = self._h5_file["/particles/all/mass/value"][:].astype(np.float64) + masses = self._h5_file["/particles/all/mass/value"][atom_indices].astype( + np.float64 + ) except KeyError: try: - masses = self._h5_file["/particles/all/mass"][:].astype(np.float64) + masses = self._h5_file["/particles/all/mass"][atom_indices].astype( + np.float64 + ) except KeyError: masses = np.array( [ @@ -368,31 +372,24 @@ def read_com_trajectory( if self._unit_cells is not None: direct_cells = np.array( - [ - self.unit_cell(nf).transposed_direct - for nf in range(first, last, step) - ] + [self.unit_cell(nf).direct for nf in range(first, last, step)] ) inverse_cells = np.array( - [ - self.unit_cell(nf).transposed_inverse - for nf in range(first, last, step) - ] + [self.unit_cell(nf).inverse for nf in range(first, last, step)] ) - top_lvl_chemical_entities_indices = [ - cluster_indices for cluster_indices in self.chemical_system._clusters + clusters = [ + cluster_indices + for cluster_indices in self.chemical_system._clusters.values() ] - bonds = {} - com_traj = com_trajectory.com_trajectory( + com_traj = com_trajectory( coords, direct_cells, inverse_cells, - masses, - top_lvl_chemical_entities_indices, + np.array(masses), + clusters, atom_indices, - bonds, box_coordinates=box_coordinates, ) diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index f60b45dae9..6a3ebe0b4e 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -22,7 +22,7 @@ from MDANSE.MLogging import LOG from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem -from MDANSE.Extensions import com_trajectory +from MDANSE.MolecularDynamics.CentreOfMassTrajectory import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, @@ -229,7 +229,7 @@ def __len__(self): return grp["coordinates"].shape[0] def read_com_trajectory( - self, atoms, first=0, last=None, step=1, box_coordinates=False + self, atom_indices, first=0, last=None, step=1, box_coordinates=False ): """Build the trajectory of the center of mass of a set of atoms. @@ -251,10 +251,14 @@ def read_com_trajectory( if last is None: last = len(self) - indices = [number for number, _ in enumerate(atoms)] + print(atom_indices) try: - masses = self.chemical_system.atom_property("atomic_weight") + masses = [ + self.chemical_system.atom_property("atomic_weight")[index] + for index in atom_indices + ] except KeyError: + atoms = self.chemical_system.atom_list[atom_indices] masses = np.array( [ATOMS_DATABASE.get_atom_property(at, "atomic_weight") for at in atoms] ) @@ -266,34 +270,27 @@ def read_com_trajectory( coords = coords[np.newaxis, :, :] if self._unit_cells is not None: - direct_cells = np.array([uc.transposed_direct for uc in self._unit_cells]) - inverse_cells = np.array([uc.transposed_inverse for uc in self._unit_cells]) + direct_cells = np.array([uc.direct for uc in self._unit_cells]) + inverse_cells = np.array([uc.inverse for uc in self._unit_cells]) - top_lvl_chemical_entities = set( - [at.top_level_chemical_entity for at in atoms] - ) - top_lvl_chemical_entities_indices = [ - [at.index for at in e.atom_list] for e in top_lvl_chemical_entities + clusters = [ + cluster_indices + for cluster_indices in self.chemical_system._clusters.values() ] - bonds = {} - for e in top_lvl_chemical_entities: - for at in e.atom_list: - bonds[at.index] = [other_at.index for other_at in at.bonds] - com_traj = com_trajectory.com_trajectory( + com_traj = com_trajectory( coords, direct_cells, inverse_cells, - masses, - top_lvl_chemical_entities_indices, - indices, - bonds, + np.array(masses), + clusters, + atom_indices, box_coordinates=box_coordinates, ) else: com_traj = np.sum( - coords[:, indices, :] * masses[np.newaxis, :, np.newaxis], axis=1 + coords[:, atom_indices, :] * masses[np.newaxis, :, np.newaxis], axis=1 ) com_traj /= np.sum(masses) diff --git a/MDANSE/Tests/UnitTests/test_trajectory.py b/MDANSE/Tests/UnitTests/test_trajectory.py index b3f9ec8fe7..e3f09ca196 100644 --- a/MDANSE/Tests/UnitTests/test_trajectory.py +++ b/MDANSE/Tests/UnitTests/test_trajectory.py @@ -162,6 +162,8 @@ def test_read_com_trajectory(self): tw.close() t = Trajectory(tf) - com_trajectory = t.read_com_trajectory(self._chemical_system.atoms, 0, 1, 1) + com_trajectory = t.read_com_trajectory( + list(range(self._chemical_system.total_number_of_atoms)), 0, 1, 1 + ) self.assertTrue(np.allclose(com_trajectory, [[3.5, 3.5, 3.5]], rtol=1.0e-6)) t.close() From eaff5657eb08acfc0f59418498c4844914e24af7 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 28 Nov 2024 12:12:33 +0000 Subject: [PATCH 26/82] Make tests runnable --- .../InputData/MockTrajectoryInputData.py | 7 ++----- .../MDANSE/Framework/Jobs/AngularCorrelation.py | 9 ++------- .../MDANSE/Framework/Jobs/AreaPerMolecule.py | 8 ++------ MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py | 4 +--- .../MDANSE/MolecularDynamics/MockTrajectory.py | 3 +-- .../AtomTransmutation/test_transmutation.py | 2 +- .../UnitTests/TrajectoryEditor/test_editor.py | 4 ++-- .../Tests/UnitTests/molecules/test_chemistry.py | 4 ---- .../UnitTests/molecules/test_connectivity.py | 17 ++++------------- MDANSE/Tests/UnitTests/molecules/test_rdkit.py | 2 +- MDANSE/Tests/UnitTests/test_pdb_reader.py | 3 +-- MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py | 5 ++--- 12 files changed, 19 insertions(+), 49 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/InputData/MockTrajectoryInputData.py b/MDANSE/Src/MDANSE/Framework/InputData/MockTrajectoryInputData.py index b4faa94f49..b1f2621945 100644 --- a/MDANSE/Src/MDANSE/Framework/InputData/MockTrajectoryInputData.py +++ b/MDANSE/Src/MDANSE/Framework/InputData/MockTrajectoryInputData.py @@ -48,11 +48,8 @@ def info(self): val.append("%s\n" % len(self._data)) mol_types = {} val.append("\nMolecular types found:") - for ce in self._data.chemical_system.chemical_entities: - if ce.__class__.__name__ in mol_types: - mol_types[ce.__class__.__name__] += 1 - else: - mol_types[ce.__class__.__name__] = 1 + for name, list in self._data.chemical_system._clusters.items(): + mol_types[name] = len(list) for k, v in mol_types.items(): val.append("\t- {:d} {}".format(v, k)) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py b/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py index e86467e537..f14a33066b 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py @@ -84,14 +84,9 @@ def initialize(self): """ super().initialize() - ce_list = self.configuration["trajectory"][ + self.molecules = self.configuration["trajectory"][ "instance" - ].chemical_system.chemical_entities - self.molecules = [ - ce - for ce in ce_list - if ce.name == self.configuration["molecule_name"]["value"] - ] + ].chemical_system._clusters[self.configuration["molecule_name"]["value"]] self.numberOfSteps = len(self.molecules) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py b/MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py index d6e1f52862..dece49de23 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py @@ -92,12 +92,8 @@ def initialize(self): # The number of molecules that match the input name. Must be > 0. self._nMolecules = len( - [ - ce - for ce in self.configuration["trajectory"][ - "instance" - ].chemical_system.chemical_entities - if ce.name == self.configuration["molecule_name"]["value"] + self.configuration["trajectory"]["instance"].chemical_system._clusters[ + self.configuration["molecule_name"]["value"] ] ) if self._nMolecules == 0: diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py b/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py index 023297f4bd..31f5e3822e 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py @@ -127,9 +127,7 @@ def run_step(self, index): #. kineticEnergy (np.array): The calculated kinetic energy """ - atom = self._atoms[index] - - symbol = atom.symbol + symbol = self._atoms[index] mass = self.configuration["trajectory"]["instance"].get_atom_property( symbol, "atomic_weight" diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index dc881c43fd..359388dc00 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -77,8 +77,7 @@ def __init__( self._coordinates = None self._chemical_system = ChemicalSystem("MockSystem") - for atom in self._atom_types: - self._chemical_system.add_chemical_entity(Atom(symbol=atom)) + self._chemical_system.initialise_atoms(self._atom_types) def set_coordinates(self, coords: np.ndarray): """Sets the initial (equlibrium) positions of atoms from diff --git a/MDANSE/Tests/UnitTests/AtomTransmutation/test_transmutation.py b/MDANSE/Tests/UnitTests/AtomTransmutation/test_transmutation.py index 9296d86228..8317bb4b71 100644 --- a/MDANSE/Tests/UnitTests/AtomTransmutation/test_transmutation.py +++ b/MDANSE/Tests/UnitTests/AtomTransmutation/test_transmutation.py @@ -1,6 +1,6 @@ import os import pytest -from MDANSE.IO.PDBReader import PDBReader +from MDANSE.IO.MinimalPDBReader import MinimalPDBReader as PDBReader from MDANSE.Framework.Configurators.AtomTransmutationConfigurator import AtomTransmuter diff --git a/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py b/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py index 7b0cf5f641..42b6e5edd6 100644 --- a/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py +++ b/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py @@ -153,8 +153,8 @@ def test_editor_transmute(): original.trajectory.chemical_system.number_of_atoms == changed.trajectory.chemical_system.number_of_atoms ) - old_symbols = [at.symbol for at in original.trajectory.chemical_system.atom_list] - new_symbols = [at.symbol for at in changed.trajectory.chemical_system.atom_list] + old_symbols = [at for at in original.trajectory.chemical_system.atom_list] + new_symbols = [at for at in changed.trajectory.chemical_system.atom_list] assert old_symbols != new_symbols assert "B" not in old_symbols assert "B" in new_symbols diff --git a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py index 3bf08df2ff..d7b5382b4c 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py +++ b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py @@ -1,10 +1,6 @@ import os import pytest -import numpy as np -from rdkit.Chem.rdmolops import SanitizeMol -from rdkit.Chem.rdmolops import GetMolFrags from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData -from MDANSE.Chemistry.Structrures import Topology short_traj = os.path.join( diff --git a/MDANSE/Tests/UnitTests/molecules/test_connectivity.py b/MDANSE/Tests/UnitTests/molecules/test_connectivity.py index 9420c2517e..2feaa3680b 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_connectivity.py +++ b/MDANSE/Tests/UnitTests/molecules/test_connectivity.py @@ -1,10 +1,8 @@ import os import pytest -import numpy as np from MDANSE.MolecularDynamics.Connectivity import Connectivity from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData from MDANSE.MolecularDynamics.Trajectory import Trajectory -from MDANSE.Chemistry.Structrures import MoleculeTester short_traj = os.path.join( @@ -50,19 +48,12 @@ def test_rebuild_molecules(trajectory: Trajectory): def test_identify_molecules(trajectory: Trajectory): conn = Connectivity(trajectory=trajectory) - conn.find_molecules() + conn.find_bonds() chemical_system = trajectory.chemical_system - chemical_system.rebuild(conn._molecules) - configuration = chemical_system.configuration - coords = configuration.contiguous_configuration().coordinates + conn.add_bond_information(chemical_system) molstrings = [] - for entity in chemical_system.chemical_entities: - moltester = MoleculeTester(entity, coords) - inchistring = moltester.identify_molecule() - molstrings.append(inchistring) - if entity.number_of_atoms > 1: - entity.name = inchistring - assert len(molstrings) == 20 + for molname, mollist in chemical_system._clusters.items(): + assert len(mollist) == 20 result = True for ms in molstrings[1:]: result = result and ms == molstrings[0] diff --git a/MDANSE/Tests/UnitTests/molecules/test_rdkit.py b/MDANSE/Tests/UnitTests/molecules/test_rdkit.py index 7ec012d15e..0c598e9f3a 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_rdkit.py +++ b/MDANSE/Tests/UnitTests/molecules/test_rdkit.py @@ -5,7 +5,7 @@ from rdkit.Chem.rdmolops import SanitizeMol from rdkit.Chem.rdmolops import GetMolFrags import pytest -from MDANSE.IO.PDBReader import PDBReader +from MDANSE.IO.MinimalPDBReader import MinimalPDBReader as PDBReader from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem diff --git a/MDANSE/Tests/UnitTests/test_pdb_reader.py b/MDANSE/Tests/UnitTests/test_pdb_reader.py index 4dccaab0cf..20f062e555 100644 --- a/MDANSE/Tests/UnitTests/test_pdb_reader.py +++ b/MDANSE/Tests/UnitTests/test_pdb_reader.py @@ -15,8 +15,7 @@ # import os import unittest -import numpy -from MDANSE.IO.PDBReader import PDBReader +from MDANSE.IO.MinimalPDBReader import MinimalPDBReader as PDBReader pbd_2vb1 = os.path.join(os.path.dirname(os.path.realpath(__file__)), "Data", "2vb1.pdb") diff --git a/MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py b/MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py index 7bf86fe2fc..bbba6707a2 100644 --- a/MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py +++ b/MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py @@ -19,7 +19,7 @@ import numpy as np -from MDANSE.Chemistry.ChemicalEntity import Atom, ChemicalSystem +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.MolecularDynamics.Configuration import RealConfiguration from MDANSE.MolecularDynamics.Trajectory import Trajectory, TrajectoryWriter from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData @@ -34,8 +34,7 @@ def chemical_system(): temp = ChemicalSystem("Dummy test system") nAtoms = N_ATOMS - for i in range(nAtoms): - temp.add_chemical_entity(Atom(symbol="H")) + temp.initialise_atoms(nAtoms*["H"]) return temp From af4c1de23205fb3fc64eaa7de840408b540da316 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 28 Nov 2024 12:48:20 +0000 Subject: [PATCH 27/82] Make unittest tests pass --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 15 +++++++----- MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 24 ++++++++++++++----- .../MolecularDynamics/MockTrajectory.py | 7 +++--- MDANSE/Tests/UnitTests/test_HDF5Trajectory.py | 2 +- MDANSE/Tests/UnitTests/test_ijob.py | 1 - .../Tests/UnitTests/test_mock_trajectory.py | 3 +-- MDANSE/Tests/UnitTests/test_pdb_reader.py | 12 ++++++---- 7 files changed, 39 insertions(+), 25 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 027916997a..2dc11a2286 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -66,7 +66,7 @@ def __init__(self, name: str = "", trajectory=None): def __str__(self): return f"ChemicalSystem {self._name} consisting of {len(self._atom_types)} atoms in {len(self._clusters)} molecules" - def initialise_atoms(self, element_list: List[str]): + def initialise_atoms(self, element_list: List[str], name_list: List[str] = None): self._atom_indices = [ self.add_atom(self._database.get_atom_property(symbol, "atomic_number")) for symbol in element_list @@ -74,6 +74,7 @@ def initialise_atoms(self, element_list: List[str]): self._atom_types = element_list self._total_number_of_atoms = len(self._atom_indices) self._unique_elements.update(set(element_list)) + self._atom_names = name_list def add_atom(self, atm_num: int) -> int: rdkit_atm = Chem.Atom(atm_num) @@ -159,6 +160,13 @@ def atom_list(self) -> list[str]: """List of all non-ghost atoms in the ChemicalSystem.""" return self._atom_types + @property + def name_list(self) -> list[str]: + """List of all non-ghost atoms in the ChemicalSystem.""" + if self._atom_names is not None: + return self._atom_names + return self._atom_types + def atom_property(self, property: str) -> list[Any]: """List of a specific property, for all atoms in the system""" lookup = {} @@ -195,11 +203,6 @@ def copy(self) -> "ChemicalSystem": continue setattr(cs, attribute_name, copy.deepcopy(attribute_value)) - if self._configuration is not None: - conf = self._configuration.clone(cs) - - cs._configuration = conf - return cs def find_clusters_from_bonds(self): diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index 2fea59c097..68d9a9d03d 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -128,18 +128,24 @@ def build_chemical_system(self, atom_lines: List[str]): posx_slice = atom_line_slice("pos_x") posy_slice = atom_line_slice("pos_y") posz_slice = atom_line_slice("pos_z") + residue_slice = atom_line_slice("residue_name") pos_scaling = measure(1.0, "ang").toval("nm") element_list = [] + name_list = [] + label_dict = {} - for atom_line in atom_lines: + for atom_number, atom_line in enumerate(atom_lines): chemical_element = atom_line[element_slice].strip() atom_name = atom_line[name_slice] processed_atom_name = atom_name[:2].strip() if len(processed_atom_name) == 2: - processed_atom_name = ( - processed_atom_name[0].upper() + processed_atom_name[1].lower() - ) + if processed_atom_name[0].isnumeric(): + processed_atom_name = processed_atom_name[1].upper() + else: + processed_atom_name = ( + processed_atom_name[0].upper() + processed_atom_name[1].lower() + ) if len(chemical_element) == 2: chemical_element = ( chemical_element[0].upper() + chemical_element[1].lower() @@ -161,7 +167,7 @@ def build_chemical_system(self, atom_lines: List[str]): elif processed_atom_name in ATOMS_DATABASE.atoms: element_list.append(processed_atom_name) else: - LOG.warning(f"Dummy atom introduce from line {atom_line}") + LOG.warning(f"Dummy atom introduced from line {atom_line}") element_list.append("Du") x, y, z = ( atom_line[posx_slice], @@ -169,7 +175,13 @@ def build_chemical_system(self, atom_lines: List[str]): atom_line[posz_slice], ) coordinates.append([float(aaa) for aaa in [x, y, z]]) - self._chemical_system.initialise_atoms(element_list) + residue_name = atom_line[residue_slice] + if residue_name not in label_dict.keys(): + label_dict[residue_name] = [] + label_dict[residue_name].append(atom_number) + name_list.append(atom_name.strip()) + self._chemical_system.initialise_atoms(element_list, name_list) + self._chemical_system.add_labels(label_dict) coordinates = np.array(coordinates) coordinates *= pos_scaling diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index 359388dc00..579ca315b3 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -323,7 +323,7 @@ def __len__(self) -> int: return self._number_of_frames def read_com_trajectory( - self, atoms, first=0, last=None, step=1, box_coordinates=False + self, indices, first=0, last=None, step=1, box_coordinates=False ): """Build the trajectory of the center of mass of a set of atoms. @@ -345,11 +345,10 @@ def read_com_trajectory( if last is None: last = len(self) - indices = [at.index for at in atoms] masses = np.array( [ - ATOMS_DATABASE.get_atom_property(at.symbol, "atomic_weight") - for at in atoms + self.chemical_system.atom_property("atomic_weight")[index] + for index in indices ] ) diff --git a/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py b/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py index d6bb100974..e75ae5904f 100644 --- a/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py +++ b/MDANSE/Tests/UnitTests/test_HDF5Trajectory.py @@ -103,7 +103,7 @@ def test_copy(chemical_system): print(original.number_of_atoms) print(copied.atom_list) print(copied.number_of_atoms) - assert repr(original) == repr(copied) + assert original.atom_list == copied.atom_list def test_compression(sample_trajectory, gzipped_trajectory, lzffed_trajectory): diff --git a/MDANSE/Tests/UnitTests/test_ijob.py b/MDANSE/Tests/UnitTests/test_ijob.py index 04b4c35493..bf5f51c515 100644 --- a/MDANSE/Tests/UnitTests/test_ijob.py +++ b/MDANSE/Tests/UnitTests/test_ijob.py @@ -27,7 +27,6 @@ "McStasVirtualInstrument", "MeanSquareDisplacement", "MolecularTrace", - "MoleculeFinder", "NeutronDynamicTotalStructureFactor", "OrderParameter", "PositionAutoCorrelationFunction", diff --git a/MDANSE/Tests/UnitTests/test_mock_trajectory.py b/MDANSE/Tests/UnitTests/test_mock_trajectory.py index 40b9b3ac05..82e8e2aa5c 100644 --- a/MDANSE/Tests/UnitTests/test_mock_trajectory.py +++ b/MDANSE/Tests/UnitTests/test_mock_trajectory.py @@ -14,7 +14,6 @@ # along with this program. If not, see . # import os -import tempfile import pytest import numpy as np @@ -72,7 +71,7 @@ def test_com_trajectory(static_trajectory): """Centre of Mass (COM) trajectory should be identical to the static trajectory, since the atoms never moved""" com_trajectory = static_trajectory.read_com_trajectory( - static_trajectory._chemical_system.atoms, 0, 10, 1 + list(range(static_trajectory._num_atoms_in_box)), 0, 10, 1 ) conf_static = static_trajectory[3] conf_com = com_trajectory[3] diff --git a/MDANSE/Tests/UnitTests/test_pdb_reader.py b/MDANSE/Tests/UnitTests/test_pdb_reader.py index 20f062e555..d85d9f10e1 100644 --- a/MDANSE/Tests/UnitTests/test_pdb_reader.py +++ b/MDANSE/Tests/UnitTests/test_pdb_reader.py @@ -32,14 +32,16 @@ def test_reader(self): reader = PDBReader(pbd_2vb1) - chemical_system = reader.build_chemical_system() + chemical_system = reader._chemical_system atomList = chemical_system.atom_list - self.assertEqual(atomList[4].symbol, "C") - self.assertEqual(atomList[7].name, "HB2") - self.assertEqual(atomList[10].full_name, "...LYS1.HG2") - self.assertEqual(atomList[28].parent.name, "VAL2") + self.assertEqual(atomList[4], "C") + print(chemical_system._labels.keys()) + self.assertTrue(10 in chemical_system._labels["LYS"]) + self.assertEqual(chemical_system.name_list[7], "HB2") + # self.assertEqual(atomList[10].full_name, "...LYS1.HG2") + # self.assertEqual(atomList[28].parent.name, "VAL2") conf = chemical_system.configuration From e5bb81ed80d47e612bb0f1cae716165e2c337e67 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 28 Nov 2024 13:51:40 +0000 Subject: [PATCH 28/82] Fix problems with TrajectoryEditor --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 4 ++-- .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 9 ++++++--- MDANSE/Tests/UnitTests/Data/1gip.mdt | Bin 155322 -> 81778 bytes MDANSE/Tests/UnitTests/Data/2vb1.mdt | Bin 7207515 -> 2406787 bytes .../UnitTests/TrajectoryEditor/test_editor.py | 4 ++-- 5 files changed, 10 insertions(+), 7 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 2dc11a2286..0387a4f2bc 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -83,7 +83,7 @@ def add_atom(self, atm_num: int) -> int: return self.rdkit_mol.AddAtom(rdkit_atm) def add_bonds(self, pair_list: List[Tuple[int]]): - self._bonds += pair_list + self._bonds += list(pair_list) for pair in pair_list: self.rdkit_mol.AddBond( int(pair[0]), int(pair[1]), Chem.rdchem.BondType.UNSPECIFIED @@ -224,7 +224,7 @@ def find_clusters_from_bonds(self): def unique_molecules(self) -> List[str]: """Returns the list of unique names in the chemical system""" - return list[self._clusters.keys()] + return list([str(x) for x in self._clusters.keys()]) def number_of_molecules(self, molecule_name: str) -> int: """Returns the number of molecules with the given name in the system""" diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index 60c6f58085..ae6e2a61bb 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -112,9 +112,12 @@ def initialize(self): for idx in idxs ] self._indices = indices - self._selectedAtoms = [ - self._input_chemical_system.atom_list[ind] for ind in indices - ] + temp_copy = list(self._input_chemical_system.atom_list) + indices_per_element = self.configuration["atom_selection"].get_indices() + for element, numbers in indices_per_element.items(): + for num in numbers: + temp_copy[num] = element + self._selectedAtoms = [temp_copy[ind] for ind in indices] new_chemical_system = ChemicalSystem("Edited system") new_chemical_system.initialise_atoms(self._selectedAtoms) diff --git a/MDANSE/Tests/UnitTests/Data/1gip.mdt b/MDANSE/Tests/UnitTests/Data/1gip.mdt index 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RwCN=cm7e;B%12go{tqC%ikJWZ diff --git a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py index d7b5382b4c..200b5b4e85 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py +++ b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py @@ -15,14 +15,12 @@ def trajectory(): def test_unit_cell(trajectory: HDFTrajectoryInputData): - chem_system = trajectory.chemical_system - configuration = chem_system.configuration + configuration = trajectory.configuration() unit_cell = configuration.unit_cell print(unit_cell.abc_and_angles) def test_molecule_finder(trajectory: HDFTrajectoryInputData): - chem_system = trajectory.chemical_system - configuration = chem_system.configuration + configuration = trajectory.configuration() coordinates = configuration._variables["coordinates"] print(coordinates.shape) diff --git a/MDANSE/Tests/UnitTests/test_databases.py b/MDANSE/Tests/UnitTests/test_databases.py index f7c52de3d1..c508e255a6 100644 --- a/MDANSE/Tests/UnitTests/test_databases.py +++ b/MDANSE/Tests/UnitTests/test_databases.py @@ -20,16 +20,10 @@ from MDANSE.Chemistry import ( ATOMS_DATABASE, - MOLECULES_DATABASE, - RESIDUES_DATABASE, - NUCLEOTIDES_DATABASE, ) import MDANSE.Chemistry.Databases as Databases from MDANSE.Chemistry.Databases import ( AtomsDatabaseError, - MoleculesDatabaseError, - ResiduesDatabaseError, - NucleotidesDatabaseError, ) @@ -335,360 +329,3 @@ def test_save(self): dump.assert_called_with( {"properties": self.properties, "atoms": self.data}, ANY ) - - -class TestMoleculesDatabase(unittest.TestCase): - def setUp(self): - self.data = { - "WAT": { - "alternatives": ["H2O", "water", "TIP3"], - "atoms": { - "OW": { - "symbol": "O", - "alternatives": ["O", "OH2"], - "groups": [], - "bonds": ["HW1", "HW2"], - }, - "HW2": { - "symbol": "H", - "alternatives": ["H2"], - "groups": [], - "bonds": ["OW"], - }, - }, - } - } - self.overwrite_database() - - @classmethod - def tearDownClass(cls): - MOLECULES_DATABASE._load() - - def overwrite_database(self): - MOLECULES_DATABASE._data = self.data - - def test__load_default_database(self): - with patch( - "builtins.open", new_callable=mock_open, read_data=json.dumps(self.data) - ) as m: - MOLECULES_DATABASE._load("INVALID.json", "molecules.json") - m.assert_called_with("molecules.json", "r") - self.assertDictEqual(self.data, MOLECULES_DATABASE._data) - - def test__load_user_database(self): - with ( - patch( - "builtins.open", new_callable=mock_open, read_data=json.dumps(self.data) - ) as m, - patch("os.path.exists", spec=True), - ): - MOLECULES_DATABASE._load("user.json", "default.json") - m.assert_called_with("user.json", "r") - self.assertDictEqual(self.data, MOLECULES_DATABASE._data) - - def test___contains__(self): - self.assertFalse("fhsdjfsd" in MOLECULES_DATABASE) - self.assertTrue("WAT" in MOLECULES_DATABASE) - self.assertTrue("H2O" in MOLECULES_DATABASE) - - def test___getitem__(self): - self.assertDictEqual(self.data["WAT"], MOLECULES_DATABASE["WAT"]) - with self.assertRaises(MoleculesDatabaseError): - a = MOLECULES_DATABASE["INVALID"] - # TODO: Look into the not implemented description of __getitem__ - - def test___iter__(self): - generator = iter(MOLECULES_DATABASE) - self.assertDictEqual(self.data["WAT"], next(generator)) - - def test_add_molecule_existing_molecule(self): - with self.assertRaises(MoleculesDatabaseError): - MOLECULES_DATABASE.add_molecule("WAT") - - def test_add_molecule_valid(self): - with ( - patch("json.dump") as m, - patch("MDANSE.Chemistry.Databases.MoleculesDatabase.save") as n, - ): - MOLECULES_DATABASE.add_molecule("new_molecule") - self.assertDictEqual( - {"alternatives": [], "atoms": {}}, MOLECULES_DATABASE["new_molecule"] - ) - assert not m.called - assert not n.called - - def test_items(self): - for (expected_atom, expected_data), (atom, data) in zip( - self.data.items(), MOLECULES_DATABASE.items() - ): - self.assertEqual(expected_atom, atom) - self.assertDictEqual(expected_data, data) - - def test_molecules(self): - self.assertEqual(["WAT"], MOLECULES_DATABASE.molecules) - - def test_n_molecules(self): - self.assertEqual(1, MOLECULES_DATABASE.n_molecules) - - def test__reset(self): - MOLECULES_DATABASE._reset() - self.assertDictEqual({}, MOLECULES_DATABASE._data) - - def test_save(self): - with ( - patch("builtins.open", new_callable=mock_open) as op, - patch("json.dump") as dump, - ): - MOLECULES_DATABASE.save() - op.assert_called_with(MOLECULES_DATABASE._USER_DATABASE, "w") - dump.assert_called_with(self.data, ANY) - - -class TestNucleotidesDatabase(unittest.TestCase): - def setUp(self): - self.data = { - "5T1": { - "is_3ter_terminus": False, - "atoms": { - "HO5'": { - "replaces": ["OP1", "OP2", "P"], - "o5prime_connected": True, - "groups": [], - "bonds": ["O5'"], - "symbol": "H", - "alternatives": [], - } - }, - "alternatives": ["5-terminus", "5T"], - "is_5ter_terminus": True, - } - } - NUCLEOTIDES_DATABASE._data = self.data - NUCLEOTIDES_DATABASE._residue_map = { - "5T1": "5T1", - "5-terminus": "5T1", - "5T": "5T1", - } - - @classmethod - def tearDownClass(cls): - NUCLEOTIDES_DATABASE._load() - - def test__load_default_database(self): - with patch( - "builtins.open", new_callable=mock_open, read_data=json.dumps(self.data) - ) as m: - NUCLEOTIDES_DATABASE._load("INVALID.json", "molecules.json") - m.assert_called_with("molecules.json", "r") - self.assertDictEqual(self.data, NUCLEOTIDES_DATABASE._data) - self.assertDictEqual( - {"5T1": "5T1", "5-terminus": "5T1", "5T": "5T1"}, - NUCLEOTIDES_DATABASE._residue_map, - ) - - def test__load_user_database(self): - with ( - patch( - "builtins.open", new_callable=mock_open, read_data=json.dumps(self.data) - ) as m, - patch("os.path.exists", spec=True), - ): - NUCLEOTIDES_DATABASE._load("user.json", "default.json") - m.assert_called_with("user.json", "r") - self.assertDictEqual(self.data, NUCLEOTIDES_DATABASE._data) - self.assertDictEqual( - {"5T1": "5T1", "5-terminus": "5T1", "5T": "5T1"}, - NUCLEOTIDES_DATABASE._residue_map, - ) - - def test___contains__(self): - self.assertFalse("fhsdjfsd" in NUCLEOTIDES_DATABASE) - self.assertTrue("5T1" in NUCLEOTIDES_DATABASE) - self.assertTrue("5T" in NUCLEOTIDES_DATABASE) - - def test___getitem__(self): - self.assertDictEqual(self.data["5T1"], NUCLEOTIDES_DATABASE["5T1"]) - self.assertDictEqual(self.data["5T1"], NUCLEOTIDES_DATABASE["5T"]) - with self.assertRaises(NucleotidesDatabaseError): - a = NUCLEOTIDES_DATABASE["INVALID"] - # TODO: Look into the not implemented description of __getitem__ - - def test___iter__(self): - generator = iter(NUCLEOTIDES_DATABASE) - self.assertDictEqual(self.data["5T1"], next(generator)) - - def test_add_nucleotide_existing_nucleotide(self): - with self.assertRaises(NucleotidesDatabaseError): - NUCLEOTIDES_DATABASE.add_nucleotide("5T") - - def test_add_nucleotide_valid(self): - with ( - patch("json.dump") as m, - patch("MDANSE.Chemistry.Databases.NucleotidesDatabase.save") as n, - ): - NUCLEOTIDES_DATABASE.add_nucleotide("new_nucleotide", True, True) - self.assertDictEqual( - { - "alternatives": [], - "atoms": {}, - "is_5ter_terminus": True, - "is_3ter_terminus": True, - }, - NUCLEOTIDES_DATABASE["new_nucleotide"], - ) - assert not m.called - assert not n.called - - def test_items(self): - for (expected_atom, expected_data), (atom, data) in zip( - self.data.items(), NUCLEOTIDES_DATABASE.items() - ): - self.assertEqual(expected_atom, atom) - self.assertDictEqual(expected_data, data) - - def test_nucleotides(self): - self.assertEqual(["5T1"], NUCLEOTIDES_DATABASE.nucleotides) - - def test_n_nucleotides(self): - self.assertEqual(1, NUCLEOTIDES_DATABASE.n_nucleotides) - - def test__reset(self): - NUCLEOTIDES_DATABASE._reset() - self.assertDictEqual({}, NUCLEOTIDES_DATABASE._data) - - def test_save(self): - with ( - patch("builtins.open", new_callable=mock_open) as op, - patch("json.dump") as dump, - ): - NUCLEOTIDES_DATABASE.save() - op.assert_called_with(NUCLEOTIDES_DATABASE._USER_DATABASE, "w") - dump.assert_called_with(self.data, ANY) - - -class TestResiduesDatabase(unittest.TestCase): - def setUp(self): - self.data = { - "GLY": { - "is_n_terminus": False, - "atoms": { - "C": { - "symbol": "C", - "alternatives": [], - "groups": ["backbone", "peptide"], - "bonds": ["CA", "O", "+R"], - }, - "H": { - "symbol": "H", - "alternatives": ["HN"], - "groups": ["backbone", "peptide"], - "bonds": ["N"], - }, - "CA": { - "symbol": "C", - "alternatives": [], - "groups": ["backbone"], - "bonds": ["C", "HA2", "HA3", "N"], - }, - }, - "alternatives": ["glycine", "G"], - "is_c_terminus": False, - } - } - RESIDUES_DATABASE._data = self.data - RESIDUES_DATABASE._residue_map = {"GLY": "GLY", "glycine": "GLY", "G": "GLY"} - - @classmethod - def tearDownClass(cls): - RESIDUES_DATABASE._load() - - def test__load_default_database(self): - with patch( - "builtins.open", new_callable=mock_open, read_data=json.dumps(self.data) - ) as m: - RESIDUES_DATABASE._load("INVALID.json", "residues.json") - m.assert_called_with("residues.json", "r") - self.assertDictEqual(self.data, RESIDUES_DATABASE._data) - self.assertDictEqual( - {"GLY": "GLY", "glycine": "GLY", "G": "GLY"}, - RESIDUES_DATABASE._residue_map, - ) - - def test__load_user_database(self): - with ( - patch( - "builtins.open", new_callable=mock_open, read_data=json.dumps(self.data) - ) as m, - patch("os.path.exists", spec=True), - ): - RESIDUES_DATABASE._load("user.json", "default.json") - m.assert_called_with("user.json", "r") - self.assertDictEqual(self.data, RESIDUES_DATABASE._data) - self.assertDictEqual( - {"GLY": "GLY", "glycine": "GLY", "G": "GLY"}, - RESIDUES_DATABASE._residue_map, - ) - - def test___contains__(self): - self.assertFalse("fhsdjfsd" in RESIDUES_DATABASE) - self.assertTrue("GLY" in RESIDUES_DATABASE) - self.assertTrue("G" in RESIDUES_DATABASE) - - def test___getitem__(self): - self.assertDictEqual(self.data["GLY"], RESIDUES_DATABASE["GLY"]) - self.assertDictEqual(self.data["GLY"], RESIDUES_DATABASE["G"]) - with self.assertRaises(ResiduesDatabaseError): - a = RESIDUES_DATABASE["INVALID"] - # TODO: Look into the not implemented description of __getitem__ - - def test___iter__(self): - generator = iter(RESIDUES_DATABASE) - self.assertDictEqual(self.data["GLY"], next(generator)) - - def test_add_residue_existing_nucleotide(self): - with self.assertRaises(ResiduesDatabaseError): - RESIDUES_DATABASE.add_residue("G") - - def test_add_residue_valid(self): - with ( - patch("json.dump") as m, - patch("MDANSE.Chemistry.Databases.ResiduesDatabase.save") as n, - ): - RESIDUES_DATABASE.add_residue("new_residues", True, True) - self.assertDictEqual( - { - "alternatives": [], - "atoms": {}, - "is_c_terminus": True, - "is_n_terminus": True, - }, - RESIDUES_DATABASE["new_residues"], - ) - assert not m.called - assert not n.called - - def test_items(self): - for (expected_atom, expected_data), (atom, data) in zip( - self.data.items(), RESIDUES_DATABASE.items() - ): - self.assertEqual(expected_atom, atom) - self.assertDictEqual(expected_data, data) - - def test_residues(self): - self.assertEqual(["GLY"], RESIDUES_DATABASE.residues) - - def test_n_residues(self): - self.assertEqual(1, RESIDUES_DATABASE.n_residues) - - def test__reset(self): - RESIDUES_DATABASE._reset() - self.assertDictEqual({}, RESIDUES_DATABASE._data) - - def test_save(self): - with ( - patch("builtins.open", new_callable=mock_open) as op, - patch("json.dump") as dump, - ): - RESIDUES_DATABASE.save() - op.assert_called_with(RESIDUES_DATABASE._USER_DATABASE, "w") - dump.assert_called_with(self.data, ANY) diff --git a/MDANSE/Tests/UnitTests/test_pdb_reader.py b/MDANSE/Tests/UnitTests/test_pdb_reader.py index d85d9f10e1..6ba3bd1659 100644 --- a/MDANSE/Tests/UnitTests/test_pdb_reader.py +++ b/MDANSE/Tests/UnitTests/test_pdb_reader.py @@ -42,13 +42,3 @@ def test_reader(self): self.assertEqual(chemical_system.name_list[7], "HB2") # self.assertEqual(atomList[10].full_name, "...LYS1.HG2") # self.assertEqual(atomList[28].parent.name, "VAL2") - - conf = chemical_system.configuration - - self.assertAlmostEqual(conf.variables["coordinates"][0, 0], 4.6382) - self.assertAlmostEqual(conf.variables["coordinates"][0, 1], 3.0423) - self.assertAlmostEqual(conf.variables["coordinates"][0, 2], 2.6918) - - self.assertAlmostEqual(conf.variables["coordinates"][-1, 0], 2.4937) - self.assertAlmostEqual(conf.variables["coordinates"][-1, 1], 3.9669) - self.assertAlmostEqual(conf.variables["coordinates"][-1, 2], -0.5209) diff --git a/MDANSE/setup.py b/MDANSE/setup.py index 860496060f..ff079a4abd 100644 --- a/MDANSE/setup.py +++ b/MDANSE/setup.py @@ -243,16 +243,6 @@ class mdanse_build_api(mdanse_build_doc): ) EXTENSIONS = [ - Extension( - "MDANSE.Extensions.com_trajectory", - include_dirs=INCLUDE_DIR, - sources=[os.path.join("Extensions", "com_trajectory.pyx")], - ), - Extension( - "MDANSE.Extensions.contiguous_coordinates", - include_dirs=INCLUDE_DIR, - sources=[os.path.join("Extensions", "contiguous_coordinates.pyx")], - ), Extension( "MDANSE.Extensions.van_hove", include_dirs=INCLUDE_DIR, @@ -263,12 +253,6 @@ class mdanse_build_api(mdanse_build_doc): include_dirs=INCLUDE_DIR, sources=[os.path.join("Extensions", "sas_fast_calc.pyx")], ), - Extension( - "MDANSE.Extensions.mic_fast_calc", - include_dirs=INCLUDE_DIR, - sources=[os.path.join("Extensions", "mic_fast_calc.pyx")], - language="c++", - ), Extension( "MDANSE.Extensions.xtc", include_dirs=[ diff --git a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/i_reader.py b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/i_reader.py index dfe481a184..39c073d2c0 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/i_reader.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/readers/i_reader.py @@ -20,7 +20,6 @@ from MDANSE.MLogging import LOG from MDANSE.Chemistry import ATOMS_DATABASE -from MDANSE.Chemistry import RESIDUES_DATABASE class InvalidFileError(Exception): @@ -143,7 +142,6 @@ def guess_atom_types(self): self._atom_types = [] for i in range(self._n_atoms): atom_name = self._atom_names[i] - residue_name = self._residue_names[i] # Remove the trailing and initial digits from the upperized atom names upper_atom_name = atom_name.upper() @@ -152,29 +150,16 @@ def guess_atom_types(self): # Case of the an atom that belongs to a standard residue # Guess the atom type by the starting from the first alpha letter from the left, # increasing the word by one letter if there was no success in guessing the atom type - if residue_name in RESIDUES_DATABASE: - start = 1 - while True: - upper_atom_name = upper_atom_name[:start] - if upper_atom_name in symbols: - self._atom_types.append(upper_atom_name.capitalize()) - break - if start > len(atom_name): - raise ValueError("Unknown atom type: {}".format(atom_name)) - start += 1 - # Case of the an atom that does not belong to a standard residue - # Guess the atom type by the starting from whole atom name, - # decreasing the word by one letter from the right if there was no success in guessing the atom type - else: - start = len(upper_atom_name) - while True: - upper_atom_name = upper_atom_name[:start] - if upper_atom_name in symbols: - self._atom_types.append(upper_atom_name.capitalize()) - break - if start == 0: - raise ValueError("Unknown atom type: {}".format(atom_name)) - start -= 1 + + start = len(upper_atom_name) + while True: + upper_atom_name = upper_atom_name[:start] + if upper_atom_name in symbols: + self._atom_types.append(upper_atom_name.capitalize()) + break + if start == 0: + raise ValueError("Unknown atom type: {}".format(atom_name)) + start -= 1 def read_atom_trajectory(self, index): """Read the trajectory of a single atom with a given index diff --git a/MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py b/MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py index bbba6707a2..0dec67270a 100644 --- a/MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py +++ b/MDANSE_GUI/Tests/UnitTests/test_hdf5wrapper.py @@ -34,7 +34,7 @@ def chemical_system(): temp = ChemicalSystem("Dummy test system") nAtoms = N_ATOMS - temp.initialise_atoms(nAtoms*["H"]) + temp.initialise_atoms(nAtoms * ["H"]) return temp @@ -61,8 +61,7 @@ def sample_trajectory(chemical_system, sample_configuration): os.close(fdesc) writer = TrajectoryWriter(fname, chemical_system, n_steps=N_TIMESTEPS) for n, ts in enumerate(np.arange(N_TIMESTEPS)): - writer.chemical_system.configuration = sample_configuration - writer.dump_configuration(ts) + writer.dump_configuration(sample_configuration, ts) return fname From a4311dccd6d6dbb3af216ac9c168d616a83f4475 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 29 Nov 2024 12:37:44 +0000 Subject: [PATCH 30/82] Make all tests pass --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 14 +++++++++-- .../Framework/Jobs/AngularCorrelation.py | 17 +++++++++---- .../Jobs/DipoleAutoCorrelationFunction.py | 5 ++-- MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py | 5 ++-- .../MDANSE/MolecularDynamics/Configuration.py | 5 ++-- .../MolecularDynamics/MockTrajectory.py | 13 +++++++++- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 10 +++----- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 12 ++++----- .../Tests/UnitTests/Analysis/test_infrared.py | 4 +-- .../UnitTests/Analysis/test_molecule_names.py | 2 +- .../Tests/UnitTests/Analysis/test_qvectors.py | 2 +- .../UnitTests/molecules/test_chemistry.py | 4 +-- .../UnitTests/molecules/test_connectivity.py | 25 +++++-------------- .../Tests/UnitTests/molecules/test_rdkit.py | 3 +-- .../Tests/UnitTests/test_PlottingContext.py | 5 ++-- 15 files changed, 66 insertions(+), 60 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index ed941989b7..03944633bb 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -99,12 +99,12 @@ def add_labels(self, label_dict: Dict[str, List[int]]): def add_clusters(self, group_list: List[List[int]]): for group in group_list: - sorted_group = tuple(sorted(set(group))) + sorted_group = list(sorted(set(group))) if len(sorted_group) < 2: continue atom_list = [self._atom_types[index] for index in group] unique_atoms, counts = np.unique(atom_list, return_counts=True) - name = " ".join( + name = "_".join( [str(unique_atoms[n]) + str(counts[n]) for n in range(len(counts))] ) if name not in self._clusters: @@ -331,6 +331,16 @@ def legacy_load(self, trajectory_filename: str): bond_list = bonds[:] self.add_bonds([[int(pair[0]), int(pair[1])] for pair in bond_list]) + if "atom_clusters" in grp.keys(): + cluster_list = [] + for line in grp["atom_clusters"]: + indices_string = line[0].decode("utf-8") + indices_list = [int(x) for x in indices_string.strip("[]").split(",")] + if indices_list: + cluster_list.append(indices_list) + if cluster_list: + self.add_clusters(cluster_list) + source.close() self.find_clusters_from_bonds() diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py b/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py index 995e0dda68..4c880df826 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py @@ -19,6 +19,7 @@ import numpy as np from scipy.signal import correlate +from MDANSE.MolecularDynamics.CentreOfMassTrajectory import centre_of_mass from MDANSE.Framework.Jobs.IJob import IJob @@ -90,6 +91,12 @@ def initialize(self): self.numberOfSteps = len(self.molecules) + self.masses = np.array( + self.configuration["trajectory"]["instance"].chemical_system.atom_property( + "atomic_weight" + ) + ) + self._outputData.add( "time", "LineOutputVariable", @@ -149,8 +156,7 @@ def run_step(self, index): """ molecule = self.molecules[index] - reference_atom = molecule.atom_list[0] - chemical_system = self.configuration["trajectory"]["instance"].chemical_system + masses = self.masses[molecule] at1_traj = np.empty((self.configuration["frames"]["number"], 3)) at2_traj = np.empty((self.configuration["frames"]["number"], 3)) @@ -165,9 +171,10 @@ def run_step(self, index): configuration = self.configuration["trajectory"]["instance"].configuration( frame_index ) - contiguous_configuration = configuration.contiguous_configuration() - at1_traj[i] = molecule.centre_of_mass(contiguous_configuration) - at2_traj[i] = reference_atom.centre_of_mass(contiguous_configuration) + coordinates = configuration.contiguous_configuration().coordinates + centre_coordinates = centre_of_mass(coordinates[molecule], masses) + at1_traj[i] = centre_coordinates + at2_traj[i] = coordinates[molecule[0]] diff = at2_traj - at1_traj diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py index b067dd8e45..b48d0e99e5 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py @@ -128,11 +128,10 @@ def run_step(self, index) -> tuple[int, np.ndarray]: ] charges = self.configuration["trajectory"]["instance"].charges(frame_index) contiguous_configuration = configuration.contiguous_configuration() - coords = contiguous_configuration[molecule] + coords = contiguous_configuration.coordinates[molecule] com = center_of_mass(coords, masses) - for atm in molecule.atom_list: - idx = atm.index + for idx in molecule: try: q = self.configuration["atom_charges"]["charges"][idx] except KeyError: diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py b/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py index ae26f05576..31f150684d 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py @@ -163,11 +163,10 @@ def run_step(self, index: int) -> tuple[int, np.ndarray]: ] charges = self.configuration["trajectory"]["instance"].charges(frame_index) contiguous_configuration = configuration.contiguous_configuration() - coords = contiguous_configuration[molecule] + coords = contiguous_configuration.coordinates[molecule] com = center_of_mass(coords, masses) - for atm in molecule.atom_list: - idx = atm.index + for idx in molecule: try: q = self.configuration["atom_charges"]["charges"][idx] except KeyError: diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 24c183634c..5878ca142a 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -58,12 +58,11 @@ def contiguous_coordinates_real( scaleconfig = np.matmul(coords, rcell) - for tupleidxs in indices: + for idxs in indices: - if len(tupleidxs) < 2: + if len(idxs) < 2: continue - idxs = list(tupleidxs) sdx = scaleconfig[idxs[1:]] - scaleconfig[idxs[0]] scaleconfig[idxs[1:]] -= np.round(sdx) newconfig = np.matmul(scaleconfig[idxs[1:]], cell) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index 579ca315b3..fb99ab5656 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -16,7 +16,7 @@ import math import json -from typing import TypeVar +from typing import TypeVar, List import numpy as np @@ -295,6 +295,17 @@ def configuration(self, frame: int) -> "_Configuration": def _load_unit_cells(self): """Only added for compatibility with Trajectory.""" + def get_atom_property(self, atom_symbol: str, property: str): + return ATOMS_DATABASE.get_atom_property(atom_symbol, property) + + @property + def atoms_in_database(self) -> List[str]: + return ATOMS_DATABASE.atoms + + @property + def properties_in_database(self) -> List[str]: + return ATOMS_DATABASE.properties + def unit_cell(self, frame: int) -> UnitCell: """Returns the UnitCell the size of the system. diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index 8a92d99934..d6bc395687 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -337,17 +337,13 @@ def read_com_trajectory( if last is None: last = len(self) - atoms = [self.chemical_system.atom_list[index] for index in atom_indices] + atoms = self.chemical_system.atom_list try: - masses = self._h5_file["/particles/all/mass/value"][atom_indices].astype( - np.float64 - ) + masses = self._h5_file["/particles/all/mass/value"][:].astype(np.float64) except KeyError: try: - masses = self._h5_file["/particles/all/mass"][atom_indices].astype( - np.float64 - ) + masses = self._h5_file["/particles/all/mass"][:].astype(np.float64) except KeyError: masses = np.array( [ diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 6a3ebe0b4e..3fbf14a7d4 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -251,16 +251,14 @@ def read_com_trajectory( if last is None: last = len(self) - print(atom_indices) try: - masses = [ - self.chemical_system.atom_property("atomic_weight")[index] - for index in atom_indices - ] + masses = self.chemical_system.atom_property("atomic_weight") except KeyError: - atoms = self.chemical_system.atom_list[atom_indices] masses = np.array( - [ATOMS_DATABASE.get_atom_property(at, "atomic_weight") for at in atoms] + [ + ATOMS_DATABASE.get_atom_property(at, "atomic_weight") + for at in self.chemical_system.atom_list + ] ) grp = self._h5_file["/configuration"] diff --git a/MDANSE/Tests/UnitTests/Analysis/test_infrared.py b/MDANSE/Tests/UnitTests/Analysis/test_infrared.py index b9cfece313..9e74f36a4d 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_infrared.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_infrared.py @@ -24,7 +24,7 @@ def test_dacf_analysis(): parameters["running_mode"] = ("single-core", 1) parameters["trajectory"] = short_traj parameters["atom_charges"] = "{}" - parameters["molecule_name"] = "InChI=1S/CO2/c2-1-3" + parameters["molecule_name"] = "C1_O2" job = IJob.create("DipoleAutoCorrelationFunction") job.run(parameters, status=True) assert path.exists(temp_name + ".mda") @@ -45,7 +45,7 @@ def test_ir_analysis(): parameters["running_mode"] = ("single-core", 1) parameters["trajectory"] = short_traj parameters["atom_charges"] = "{}" - parameters["molecule_name"] = "InChI=1S/CO2/c2-1-3" + parameters["molecule_name"] = "C1_O2" job = IJob.create("Infrared") job.run(parameters, status=True) assert path.exists(temp_name + ".mda") diff --git a/MDANSE/Tests/UnitTests/Analysis/test_molecule_names.py b/MDANSE/Tests/UnitTests/Analysis/test_molecule_names.py index 1d80818a6e..3db2e6f5aa 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_molecule_names.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_molecule_names.py @@ -39,7 +39,7 @@ def parameters(): parameters["q_values"] = (0.0, 10.0, 0.1) parameters["r_values"] = (0.0, 10.0, 0.1) parameters["per_axis"] = False - parameters["molecule_name"] = "InChI=1S/CO2/c2-1-3" + parameters["molecule_name"] = "C1_O2" parameters["axis"] = "ab" parameters["reference_direction"] = (0, 0, 1) parameters["instrument_resolution"] = ("Gaussian", {"sigma": 1.0, "mu": 0.0}) diff --git a/MDANSE/Tests/UnitTests/Analysis/test_qvectors.py b/MDANSE/Tests/UnitTests/Analysis/test_qvectors.py index f6da4b2f35..4f3ed99aa2 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_qvectors.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_qvectors.py @@ -36,7 +36,7 @@ def test_disf(trajectory): parameters["trajectory"] = short_traj parameters["weights"] = "b_incoherent2" for qvector_generator in IQVectors.indirect_subclasses(): - instance = IQVectors.create(qvector_generator, trajectory.chemical_system) + instance = IQVectors.create(qvector_generator, trajectory._data.configuration()) qvector_defaults = { name: value[1]["default"] for name, value in instance.settings.items() } diff --git a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py index 200b5b4e85..c9938c971f 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_chemistry.py +++ b/MDANSE/Tests/UnitTests/molecules/test_chemistry.py @@ -15,12 +15,12 @@ def trajectory(): def test_unit_cell(trajectory: HDFTrajectoryInputData): - configuration = trajectory.configuration() + configuration = trajectory._data.configuration() unit_cell = configuration.unit_cell print(unit_cell.abc_and_angles) def test_molecule_finder(trajectory: HDFTrajectoryInputData): - configuration = trajectory.configuration() + configuration = trajectory._data.configuration() coordinates = configuration._variables["coordinates"] print(coordinates.shape) diff --git a/MDANSE/Tests/UnitTests/molecules/test_connectivity.py b/MDANSE/Tests/UnitTests/molecules/test_connectivity.py index 2feaa3680b..72e78fb88d 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_connectivity.py +++ b/MDANSE/Tests/UnitTests/molecules/test_connectivity.py @@ -22,28 +22,15 @@ def test_create_connectivity(trajectory: Trajectory): assert len(conn._unique_elements) == 2 -def test_find_bonds(trajectory: Trajectory): +def test_find_molecules(trajectory: Trajectory): conn = Connectivity(trajectory=trajectory) conn.find_bonds() assert len(conn._unique_bonds) == 40 - - -def test_find_molecules(trajectory: Trajectory): - conn = Connectivity(trajectory=trajectory) - conn.find_molecules() - assert len(conn._molecules) == 20 - - -def test_rebuild_molecules(trajectory: Trajectory): - print(trajectory.chemical_system.atom_list) - conn = Connectivity(trajectory=trajectory) - conn.find_molecules() - atoms_before = int(trajectory.chemical_system.number_of_atoms) - chemical_system = trajectory.chemical_system - print(conn._molecules) - chemical_system.rebuild(conn._molecules) - atoms_after = int(trajectory.chemical_system.number_of_atoms) - assert atoms_before == atoms_after + conn.add_bond_information(trajectory.chemical_system) + molecules_found = 0 + for name in trajectory.chemical_system.unique_molecules(): + molecules_found += trajectory.chemical_system.number_of_molecules(name) + assert molecules_found == 20 def test_identify_molecules(trajectory: Trajectory): diff --git a/MDANSE/Tests/UnitTests/molecules/test_rdkit.py b/MDANSE/Tests/UnitTests/molecules/test_rdkit.py index 0c598e9f3a..7d6913f5a6 100644 --- a/MDANSE/Tests/UnitTests/molecules/test_rdkit.py +++ b/MDANSE/Tests/UnitTests/molecules/test_rdkit.py @@ -17,8 +17,7 @@ @pytest.fixture() def chem_from_pdb(): reader = PDBReader(fname) - chem = reader.build_chemical_system() - yield chem + yield reader._chemical_system @pytest.fixture() diff --git a/MDANSE_GUI/Tests/UnitTests/test_PlottingContext.py b/MDANSE_GUI/Tests/UnitTests/test_PlottingContext.py index 0d51fa8ede..7e98515da5 100644 --- a/MDANSE_GUI/Tests/UnitTests/test_PlottingContext.py +++ b/MDANSE_GUI/Tests/UnitTests/test_PlottingContext.py @@ -40,7 +40,8 @@ def test_single_dataset_2d(file_2d): def test_available_x_axes_1d(file_1d): temp = SingleDataset("dos_total", file_1d) axes = temp.available_x_axes() - assert axes == ["rad/ps"] + assert axes == ["omega"] + assert temp._axes_units[axes[0]] == "rad/ps" longest = temp.longest_axis() assert longest[0] == "rad/ps" @@ -49,7 +50,7 @@ def test_available_x_axes_2d(file_2d): temp = SingleDataset("f(q,t)_total", file_2d) axes = temp.available_x_axes() print(axes) - assert axes == ["1/nm", "ps"] + assert [temp._axes_units[axis] for axis in axes] == ["1/nm", "ps"] longest = temp.longest_axis() print(longest) assert longest[0] == "ps" From 61b60eac0f32b1b3dda24a2dec6e40155b516e18 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 29 Nov 2024 14:25:47 +0000 Subject: [PATCH 31/82] Rewrite SolventAccesibleSurface --- MDANSE/Extensions/sas_fast_calc.pyx | 157 ------------------ .../Jobs/SolventAccessibleSurface.py | 78 ++++++--- MDANSE/Src/MDANSE/Mathematics/Geometry.py | 16 +- MDANSE/setup.py | 5 - 4 files changed, 64 insertions(+), 192 deletions(-) delete mode 100644 MDANSE/Extensions/sas_fast_calc.pyx diff --git a/MDANSE/Extensions/sas_fast_calc.pyx b/MDANSE/Extensions/sas_fast_calc.pyx deleted file mode 100644 index 88cfdebfc5..0000000000 --- a/MDANSE/Extensions/sas_fast_calc.pyx +++ /dev/null @@ -1,157 +0,0 @@ - -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import cython -import numpy as np -cimport numpy as np -from numpy cimport ndarray -from libc.string cimport memset - -cdef extern from "math.h": - double floor(double x) - double ceil(double x) - double sqrt(double x) - -cdef packed struct neighbour_t: - np.int32_t index - np.float64_t dist - -@cython.boundscheck(False) -@cython.wraparound(False) -def sas(ndarray[np.float64_t, ndim = 2] config not None, - indexes not None, - ndarray[np.float64_t, ndim = 2] vdwRadii_list not None, - ndarray[np.float64_t, ndim = 2] sphere_points not None, - double probe_radius_value): - - # Computes the Solvent Accessible Surface Based on the algorithm published by Shrake, A., and J. A. Rupley. JMB (1973) 79:351-371. - - cdef int total, i, j, k, n, isAccessible, nAccessiblePoints - cdef double sas, dist, v, radi, r, radius, two_times_prob_radius - cdef double Xposi, Yposi, Zposi, Xposj, Yposj, Zposj, Xposk, Yposk, Zposk, Xs, Ys, Zs, Xguess, Yguess, Zguess, dx, dy, dz - - # The solvent accessible surface for the running frame (given by index var). - total = ( config).shape[0] - - # The list of the neighbors indexes. - neighbour_dtype=[("index",np.int32),("dist",np.float64)] - - cdef np.ndarray[neighbour_t, ndim = 1] neighbors = np.recarray(shape=(total,),dtype=neighbour_dtype) - - memset(&neighbors[0], -1, total *sizeof(neighbour_t)) - - sas = 0. - two_times_prob_radius = 2.0*probe_radius_value - for idx in indexes: - - # The position of atoms |idx| in the current configuration. - Xposi = config[idx,0] - Yposi = config[idx,1] - Zposi = config[idx,2] - - # The probe radius of atom |index|. - radius = vdwRadii_list[idx][1] - radius = radius + two_times_prob_radius - # Loop over all the atoms. - for item in vdwRadii_list: - k = item[0] - v = item[1] - # Skip the case where the atoms is itself. - if k == idx: - neighbors[k].index = k - neighbors[k].dist = -1 - continue - - Xposk = config[k,0] - Yposk = config[k,1] - Zposk = config[k,2] - # ?? identical to --> dist = self.configuration['trajectory']['instance'].universe.distance(self.atoms[index],self.atoms[k]) - # The distance between atoms |index| and |k|. - dx = Xposi - Xposk - dy = Yposi - Yposk - dz = Zposi - Zposk - - dist = dx*dx + dy*dy + dz*dz - - # If the distance is less than the probe radius + the VDW radius of atoms |k|, atom |k| is considered to be a neighbor of atom |index|. - if dist < (radius + v)*(radius + v): - neighbors[k].index = k - neighbors[k].dist = v - else: - neighbors[k].index = k - neighbors[k].dist = -1. - - # Sort the neighbors by increasing distance. -> not usefull ? cost of the sort / cost to parse the full list - - neighbors.sort(order = 'dist') - # The probe radius of atoms |idx|. - radi = radius + probe_radius_value - - # A counter for the number of atoms |idx| sphere points accessible to solvent. - nAccessiblePoints = 0 - - # Loop over the sphere points surrounding atoms |idx|.\ - nb_neighbors = neighbors.shape[0] - for Spoint in sphere_points: - - # The running point is first considered to be accessible. - isAccessible = True - Xs = Spoint[0] - Ys = Spoint[1] - Zs = Spoint[2] - # Build the sphere point vector. - Xguess = Xs*radi + Xposi - Yguess = Ys*radi + Yposi - Zguess = Zs*radi + Zposi - - # Loop over the neighbors of atoms |idx|. - - for 0 <= n < nb_neighbors: - if neighbors[n].dist == -1: - continue - j = neighbors[n].index - # The position of neighbors |j|. - Xposj = config[j,0] - Yposj = config[j,1] - Zposj = config[j,2] - - # The probe radius of neighbor |j|. - r = vdwRadii_list[j][1] - r = r + probe_radius_value - - # The squared distance between the neighbors |j| and the running sphere point. - dx = Xposj - Xguess - dy = Yposj - Yguess - dz = Zposj - Zguess - - dist = dx*dx + dy*dy + dz*dz - - # If the squared distance is less than the squared probe radius, the running sphere point is not accessible. - if dist < r*r: - isAccessible = False - break - - # Increase the number of accessible point if the running sphere point is found to be accessible. - if isAccessible: - nAccessiblePoints += 1 - - # Updates the SAS with the contribution for atom |i|. - sas += nAccessiblePoints*radi*radi - # reset neighbors list - memset(&neighbors[0], -1, total *sizeof(neighbour_t)) - - return sas \ No newline at end of file diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py index 5addbb3743..ab6c4a7978 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py @@ -15,12 +15,59 @@ # import collections +from typing import List import numpy as np +from scipy.spatial import KDTree from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Geometry import generate_sphere_points -from MDANSE.Extensions import sas_fast_calc + + +def solvent_accessible_surface( + coords: np.ndarray, + indexes: List[int], + vdwRadii: np.ndarray, + sphere_points: np.ndarray, + probe_radius_value: float, +): + + # Computes the Solvent Accessible Surface Based on the algorithm published by Shrake, A., and J. A. Rupley. JMB (1973) 79:351-371. + + sas = 0.0 + tree = KDTree(coords) + max_dist = np.max(vdwRadii) + probe_radius_value + min_dist = np.min(vdwRadii) + probe_radius_value + sphere_indices = set(range(len(sphere_points))) + for idx in indexes: + sphere_tree = KDTree( + coords[idx] + sphere_points * (vdwRadii[idx] + probe_radius_value) + ) + distance_dict = sphere_tree.sparse_distance_matrix(tree, max_distance=max_dist) + pair_array = np.array([pair for pair in distance_dict.keys()]) + value_array = np.array([value for value in distance_dict.value()]) + combined_array = np.hstack(pair_array, value_array) + blocked_for_sure = set(pair_array[:, 0][np.where(value_array <= min_dist)]) + free_for_sure = sphere_indices - set(pair_array[:, 0]) + uncertain = sphere_indices - free_for_sure - blocked_for_sure + confirmed = {} + if len(uncertain) > 0: + uncertain_lines = np.array( + [line for line in combined_array if line[0] in uncertain] + ) + neighbour_radii = np.array( + [vdwRadii[int(line[1])] for line in uncertain_lines] + ) + confirmed = set( + uncertain_lines[:, 0][ + np.where( + uncertain_lines[:, 2] < neighbour_radii + probe_radius_value + ) + ] + ) + free_for_sure.update(uncertain - confirmed) + sas += len(free_for_sure) * (vdwRadii[idx] + probe_radius_value) ** 2 + return sas class SolventAccessibleSurface(IJob): @@ -103,26 +150,11 @@ def initialize(self): self.solidAngleIncr = 4.0 * np.pi / len(self.spherePoints) # A mapping between the atom indices and covalent_radius radius for the whole universe. - self.vdwRadii = dict( - [ - ( - number, - self.configuration["trajectory"]["instance"].get_atom_property( - element, "covalent_radius" - ), - ) - for number, element in enumerate( - self.configuration["trajectory"][ - "instance" - ].chemical_system.atom_list - ) - ] - ) - self.vdwRadii_list = np.zeros( - (max(self.vdwRadii.keys()) + 1, 2), dtype=np.float64 - ) - for k, v in self.vdwRadii.items(): - self.vdwRadii_list[k] = np.array([k, v])[:] + self.vdwRadii = self.configuration["trajectory"][ + "instance" + ].chemical_system.atom_property( + "covalent_radius" + ) # should it be covalent? self._indices = [ idx @@ -148,10 +180,10 @@ def run_step(self, index): conf = conf.continuous_configuration() # Loop over the indices of the selected atoms for the sas calculation. - sas = sas_fast_calc.sas( + sas = solvent_accessible_surface( conf["coordinates"], self._indices, - self.vdwRadii_list, + self.vdwRadii, self.spherePoints, self.configuration["probe_radius"]["value"], ) diff --git a/MDANSE/Src/MDANSE/Mathematics/Geometry.py b/MDANSE/Src/MDANSE/Mathematics/Geometry.py index 60639fc9b4..f21051b783 100644 --- a/MDANSE/Src/MDANSE/Mathematics/Geometry.py +++ b/MDANSE/Src/MDANSE/Mathematics/Geometry.py @@ -88,22 +88,24 @@ def build_cartesian_axes(origin, p1, p2, dtype=np.float64): return n1, n2, n3 -def generate_sphere_points(n): +def generate_sphere_points(n: int) -> np.ndarray: """Returns list of 3d coordinates of points on a sphere using the Golden Section Spiral algorithm. """ - points = [] + inputs = np.arange(int(n)) + points = np.empty([len(inputs), 3]) inc = np.pi * (3 - np.sqrt(5)) offset = 2 / float(n) - for k in range(int(n)): - y = k * offset - 1 + (offset / 2) - r = np.sqrt(1 - y * y) - phi = k * inc - points.append([np.cos(phi) * r, y, np.sin(phi) * r]) + y = inputs * offset - 1 + (offset / 2) + r = np.sqrt(1 - y * y) + phi = inputs * inc + points[:, 0] = np.cos(phi) * r + points[:, 1] = y + points[:, 2] = np.sin(phi) * r return points diff --git a/MDANSE/setup.py b/MDANSE/setup.py index ff079a4abd..45fb44e3a3 100644 --- a/MDANSE/setup.py +++ b/MDANSE/setup.py @@ -248,11 +248,6 @@ class mdanse_build_api(mdanse_build_doc): include_dirs=INCLUDE_DIR, sources=[os.path.join("Extensions", "van_hove.pyx")], ), - Extension( - "MDANSE.Extensions.sas_fast_calc", - include_dirs=INCLUDE_DIR, - sources=[os.path.join("Extensions", "sas_fast_calc.pyx")], - ), Extension( "MDANSE.Extensions.xtc", include_dirs=[ From 984c4b9932d85e228ed123d562fea989c9883318 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 29 Nov 2024 14:31:17 +0000 Subject: [PATCH 32/82] Correct the SolventAccessibleSurface implementation --- .../Jobs/SolventAccessibleSurface.py | 8 +- MDANSE/Tests/UnitTests/test_short.py | 127 +++++++++++------- 2 files changed, 80 insertions(+), 55 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py index ab6c4a7978..3c5822edcc 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py @@ -45,12 +45,14 @@ def solvent_accessible_surface( ) distance_dict = sphere_tree.sparse_distance_matrix(tree, max_distance=max_dist) pair_array = np.array([pair for pair in distance_dict.keys()]) - value_array = np.array([value for value in distance_dict.value()]) - combined_array = np.hstack(pair_array, value_array) + value_array = np.array([value for value in distance_dict.values()]) + combined_array = np.hstack( + [pair_array, value_array.reshape((len(value_array), 1))] + ) blocked_for_sure = set(pair_array[:, 0][np.where(value_array <= min_dist)]) free_for_sure = sphere_indices - set(pair_array[:, 0]) uncertain = sphere_indices - free_for_sure - blocked_for_sure - confirmed = {} + confirmed = set() if len(uncertain) > 0: uncertain_lines = np.array( [line for line in combined_array if line[0] in uncertain] diff --git a/MDANSE/Tests/UnitTests/test_short.py b/MDANSE/Tests/UnitTests/test_short.py index e38ac6aa62..af0b73ebc3 100644 --- a/MDANSE/Tests/UnitTests/test_short.py +++ b/MDANSE/Tests/UnitTests/test_short.py @@ -1,65 +1,88 @@ -import os +import sys import tempfile +import os +from os import path import pytest -from MDANSE.Framework.Converters.Converter import Converter -from MDANSE.Framework.Configurators.HDFTrajectoryConfigurator import ( - HDFTrajectoryConfigurator, -) +from MDANSE.Framework.Jobs.IJob import IJob -file_wd = os.path.dirname(os.path.realpath(__file__)) - -lammps_config = os.path.join(file_wd, "Data", "lammps_test.config") -lammps_lammps = os.path.join(file_wd, "Data", "lammps_test.lammps") -lammps_moly = os.path.join(file_wd, "Data", "structure_moly.lammps") -lammps_custom = os.path.join(file_wd, "Data", "lammps_moly_custom.txt") -lammps_xyz = os.path.join(file_wd, "Data", "lammps_moly_xyz.txt") -lammps_h5md = os.path.join(file_wd, "Data", "lammps_moly_h5md.h5") -vasp_xdatcar = os.path.join(file_wd, "Data", "XDATCAR_version5") -discover_his = os.path.join(file_wd, "Data", "sushi.his") -discover_xtd = os.path.join(file_wd, "Data", "sushi.xtd") -cp2k_pos = os.path.join(file_wd, "Data", "CO2GAS-pos-1.xyz") -cp2k_vel = os.path.join(file_wd, "Data", "CO2GAS-vel-1.xyz") -cp2k_cell = os.path.join(file_wd, "Data", "CO2GAS-1.cell") -hem_cam_pdb = os.path.join(file_wd, "Data", "hem-cam.pdb") -hem_cam_dcd = os.path.join(file_wd, "Data", "hem-cam.dcd") -ase_traj = os.path.join(file_wd, "Data", "Cu_5steps_ASEformat.traj") -xyz_traj = os.path.join(file_wd, "Data", "traj-100K-npt-1000-res.xyz") -dlp_field_v2 = os.path.join(file_wd, "Data", "FIELD_Water") -dlp_history_v2 = os.path.join(file_wd, "Data", "HISTORY_Water") -dlp_field_v4 = os.path.join(file_wd, "Data", "FIELD4") -dlp_history_v4 = os.path.join(file_wd, "Data", "HISTORY4") -apoferritin_dcd = os.path.join(file_wd, "Data", "apoferritin.dcd") -apoferritin_pdb = os.path.join(file_wd, "Data", "apoferritin.pdb") -pbanew_md = os.path.join(file_wd, "Data", "PBAnew.md") -h2o_trj = os.path.join(file_wd, "Data", "H2O.trj") -h2o_xtd = os.path.join(file_wd, "Data", "H2O.xtd") -md_pdb = os.path.join(file_wd, "Data", "md.pdb") -md_xtc = os.path.join(file_wd, "Data", "md.xtc") +sys.setrecursionlimit(100000) +short_traj = os.path.join( + os.path.dirname(os.path.realpath(__file__)), + "Data", + "short_trajectory_after_changes.mdt", +) +mdmc_traj = os.path.join( + os.path.dirname(os.path.realpath(__file__)), + "Data", + "Ar_mdmc_h5md.h5", +) -@pytest.mark.parametrize("compression", ["none", "gzip", "lzf"]) -def test_lammps_mdt_conversion_file_exists_and_loads_up_successfully(compression): - temp_name = tempfile.mktemp() +################################################################ +# Job parameters # +################################################################ +@pytest.fixture(scope="function") +def parameters(): parameters = {} - parameters["config_file"] = lammps_config - parameters["mass_tolerance"] = 0.05 - parameters["n_steps"] = 0 - parameters["output_files"] = (temp_name, 64, 128, compression, "INFO") - parameters["smart_mass_association"] = True - parameters["time_step"] = 1.0 - parameters["trajectory_file"] = lammps_lammps + # parameters['atom_selection'] = None + # parameters['atom_transmutation'] = None + # parameters['frames'] = (0, 1000, 1) + parameters["trajectory"] = short_traj + parameters["running_mode"] = ("multicore", -4) + parameters["q_vectors"] = ( + "SphericalLatticeQVectors", + { + "seed": 0, + "shells": (0, 5.0, 0.5), + "n_vectors": 100, + "width": 0.5, + }, + ) + parameters["q_values"] = (0.0, 10.0, 0.1) + parameters["r_values"] = (0.0, 10.0, 0.1) + parameters["per_axis"] = False + parameters["reference_direction"] = (0, 0, 1) + parameters["instrument_resolution"] = ("Gaussian", {"sigma": 1.0, "mu": 0.0}) + parameters["interpolation_order"] = "3rd order" + parameters["projection"] = None + parameters["normalize"] = True + parameters["grouping_level"] = "atom" + parameters["weights"] = "equal" + return parameters + - lammps = Converter.create("LAMMPS") - lammps.run(parameters, status=True) +total_list = [] - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") +for tp in (short_traj,): + for jt in [ + "SolventAccessibleSurface", + ]: + for rm in [("single-core", 1)]: + for of in ["MDAFormat"]: + total_list.append((tp, jt, rm, of)) - assert os.path.exists(temp_name + ".mdt") - assert os.path.isfile(temp_name + ".mdt") - os.remove(temp_name + ".mdt") - assert os.path.exists(temp_name + ".log") - assert os.path.isfile(temp_name + ".log") + +@pytest.mark.parametrize("traj_path,job_type,running_mode,output_format", total_list) +def test_structure_analysis( + parameters, traj_path, job_type, running_mode, output_format +): + temp_name = tempfile.mktemp() + parameters["trajectory"] = traj_path + parameters["running_mode"] = running_mode + parameters["output_files"] = (temp_name, (output_format,), "INFO") + job = IJob.create(job_type) + job.run(parameters, status=True) + if output_format == "MDAFormat": + assert path.exists(temp_name + ".mda") + assert path.isfile(temp_name + ".mda") + os.remove(temp_name + ".mda") + elif output_format == "TextFormat": + assert path.exists(temp_name + "_text.tar") + assert path.isfile(temp_name + "_text.tar") + os.remove(temp_name + "_text.tar") + assert path.exists(temp_name + ".log") + assert path.isfile(temp_name + ".log") os.remove(temp_name + ".log") From 2691c5122eadde4d7f2924e45c161222c0963675 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 29 Nov 2024 14:31:47 +0000 Subject: [PATCH 33/82] Clean up unneccessary files --- MDANSE/Tests/UnitTests/test_short.py | 88 ---------------------------- 1 file changed, 88 deletions(-) delete mode 100644 MDANSE/Tests/UnitTests/test_short.py diff --git a/MDANSE/Tests/UnitTests/test_short.py b/MDANSE/Tests/UnitTests/test_short.py deleted file mode 100644 index af0b73ebc3..0000000000 --- a/MDANSE/Tests/UnitTests/test_short.py +++ /dev/null @@ -1,88 +0,0 @@ -import sys -import tempfile -import os -from os import path -import pytest - -from MDANSE.Framework.Jobs.IJob import IJob - - -sys.setrecursionlimit(100000) -short_traj = os.path.join( - os.path.dirname(os.path.realpath(__file__)), - "Data", - "short_trajectory_after_changes.mdt", -) - -mdmc_traj = os.path.join( - os.path.dirname(os.path.realpath(__file__)), - "Data", - "Ar_mdmc_h5md.h5", -) - - -################################################################ -# Job parameters # -################################################################ -@pytest.fixture(scope="function") -def parameters(): - parameters = {} - # parameters['atom_selection'] = None - # parameters['atom_transmutation'] = None - # parameters['frames'] = (0, 1000, 1) - parameters["trajectory"] = short_traj - parameters["running_mode"] = ("multicore", -4) - parameters["q_vectors"] = ( - "SphericalLatticeQVectors", - { - "seed": 0, - "shells": (0, 5.0, 0.5), - "n_vectors": 100, - "width": 0.5, - }, - ) - parameters["q_values"] = (0.0, 10.0, 0.1) - parameters["r_values"] = (0.0, 10.0, 0.1) - parameters["per_axis"] = False - parameters["reference_direction"] = (0, 0, 1) - parameters["instrument_resolution"] = ("Gaussian", {"sigma": 1.0, "mu": 0.0}) - parameters["interpolation_order"] = "3rd order" - parameters["projection"] = None - parameters["normalize"] = True - parameters["grouping_level"] = "atom" - parameters["weights"] = "equal" - return parameters - - -total_list = [] - -for tp in (short_traj,): - for jt in [ - "SolventAccessibleSurface", - ]: - for rm in [("single-core", 1)]: - for of in ["MDAFormat"]: - total_list.append((tp, jt, rm, of)) - - -@pytest.mark.parametrize("traj_path,job_type,running_mode,output_format", total_list) -def test_structure_analysis( - parameters, traj_path, job_type, running_mode, output_format -): - temp_name = tempfile.mktemp() - parameters["trajectory"] = traj_path - parameters["running_mode"] = running_mode - parameters["output_files"] = (temp_name, (output_format,), "INFO") - job = IJob.create(job_type) - job.run(parameters, status=True) - if output_format == "MDAFormat": - assert path.exists(temp_name + ".mda") - assert path.isfile(temp_name + ".mda") - os.remove(temp_name + ".mda") - elif output_format == "TextFormat": - assert path.exists(temp_name + "_text.tar") - assert path.isfile(temp_name + "_text.tar") - os.remove(temp_name + "_text.tar") - assert path.exists(temp_name + ".log") - assert path.isfile(temp_name + ".log") - os.remove(temp_name + ".log") From 3f41321f03f7c7060400b66df02520359bdc7f3e Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 29 Nov 2024 15:02:59 +0000 Subject: [PATCH 34/82] Remove unused cluster class --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 12 +----------- 1 file changed, 1 insertion(+), 11 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 03944633bb..2718c44ca4 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -15,7 +15,7 @@ # from __future__ import annotations -from typing import TYPE_CHECKING, List, Tuple, Dict, Any +from typing import List, Tuple, Dict, Any import copy from functools import reduce @@ -26,16 +26,6 @@ from MDANSE.MLogging import LOG from MDANSE.Chemistry import ATOMS_DATABASE -if TYPE_CHECKING: - from MDANSE.MolecularDynamics.Trajectory import Trajectory - - -class BasicCluster: - - def __init__(self, index_list: List[int], **kwargs): - self._name = kwargs.get("name", "unknown") - self._atoms = index_list - class ChemicalSystem: From 81991a3fa994bddd636699ab6fd9e2b358e9d604 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 29 Nov 2024 15:14:42 +0000 Subject: [PATCH 35/82] Remove unused extension imports --- MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py | 1 - 1 file changed, 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py index d32c106d1a..8a79e0b7bd 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py @@ -22,7 +22,6 @@ from scipy.spatial import Delaunay as scipyDelaunay from MDANSE.MolecularDynamics.UnitCell import UnitCell -from MDANSE.Extensions import mic_fast_calc from MDANSE.Framework.Jobs.IJob import IJob From 3d79122cae50d5d5382da410c238126d42a388a8 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Sun, 1 Dec 2024 11:32:30 +0000 Subject: [PATCH 36/82] Correct Voronoi coordinate padding --- MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py index 8a79e0b7bd..1f40164da4 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py @@ -78,7 +78,7 @@ def pad_coordinates( cutoff_min = -fractional_lengths[axis] for shift in [-1, 1]: offset = vectors[axis] * shift - new_points = coords + offset.reshape((3, 1)) + new_points = coords + offset.reshape((1, 3)) frac_points = np.matmul(new_points, unit_cell.inverse) if shift > 0: new_points = new_points[np.where(frac_points[:, axis] < cutoff_max)] From 2aa26278c12e72895cc6fd418ab99ed822d9af25 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 2 Dec 2024 12:11:09 +0000 Subject: [PATCH 37/82] Correct the Solvent Accessible Surface calculation --- .../Jobs/SolventAccessibleSurface.py | 21 +++++++++++-------- .../MDANSE/MolecularDynamics/Configuration.py | 1 - MDANSE/pyproject.toml | 2 +- MDANSE_GUI/pyproject.toml | 2 +- 4 files changed, 14 insertions(+), 12 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py index 3c5822edcc..40dad9a60b 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py @@ -48,9 +48,11 @@ def solvent_accessible_surface( value_array = np.array([value for value in distance_dict.values()]) combined_array = np.hstack( [pair_array, value_array.reshape((len(value_array), 1))] + )[np.where(pair_array[:, 1] != idx)] + blocked_for_sure = set( + combined_array[:, 0][np.where(combined_array[:, 2] <= min_dist)] ) - blocked_for_sure = set(pair_array[:, 0][np.where(value_array <= min_dist)]) - free_for_sure = sphere_indices - set(pair_array[:, 0]) + free_for_sure = sphere_indices - set(combined_array[:, 0]) uncertain = sphere_indices - free_for_sure - blocked_for_sure confirmed = set() if len(uncertain) > 0: @@ -68,7 +70,13 @@ def solvent_accessible_surface( ] ) free_for_sure.update(uncertain - confirmed) - sas += len(free_for_sure) * (vdwRadii[idx] + probe_radius_value) ** 2 + sas += ( + len(free_for_sure) + / len(sphere_points) + * 4 + * np.pi + * (vdwRadii[idx] + probe_radius_value) ** 2 + ) return sas @@ -148,14 +156,12 @@ def initialize(self): generate_sphere_points(self.configuration["n_sphere_points"]["value"]), dtype=np.float64, ) - # The solid angle increment used to convert the sas from a number of accessible point to a surface. - self.solidAngleIncr = 4.0 * np.pi / len(self.spherePoints) # A mapping between the atom indices and covalent_radius radius for the whole universe. self.vdwRadii = self.configuration["trajectory"][ "instance" ].chemical_system.atom_property( - "covalent_radius" + "vdw_radius" ) # should it be covalent? self._indices = [ @@ -209,9 +215,6 @@ def finalize(self): Finalize the job. """ - # The SAS is converted from a number of accessible points to a surface. - self._outputData["sas"] *= self.solidAngleIncr - # Write the output variables. self._outputData.write( self.configuration["output_files"]["root"], diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 5878ca142a..b6f20ae20c 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -147,7 +147,6 @@ def continuous_coordinates( atom_pool.pop(atom_pool.index(atom)) segment = [last_atom] + others segments.append(sorted(segment)) - print(segments) return contiguous_coordinates_real(coords, cell, rcell, segments) diff --git a/MDANSE/pyproject.toml b/MDANSE/pyproject.toml index 32e9e67489..37c5984d97 100644 --- a/MDANSE/pyproject.toml +++ b/MDANSE/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "MDANSE" -version = "2.0.0b2" +version = "2.0.0b3" description = 'MDANSE Core package - Molecular Dynamics trajectory handling and analysis code' readme = "README.md" requires-python = ">=3.9" diff --git a/MDANSE_GUI/pyproject.toml b/MDANSE_GUI/pyproject.toml index 274a259c1a..37f30ae1f0 100644 --- a/MDANSE_GUI/pyproject.toml +++ b/MDANSE_GUI/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "MDANSE_GUI" -version = "0.1.0b3" +version = "0.1.0b4" description = 'MDANSE GUI package - the graphical interface for MDANSE' readme = "README.md" requires-python = ">=3.9" From e54dc8d78e9711ae682a125ca3cc2616be99ecbc Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 2 Dec 2024 13:43:47 +0000 Subject: [PATCH 38/82] Add periodic boundary condition handling to solvent accessible surface --- .../Jobs/SolventAccessibleSurface.py | 20 ++++- MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py | 88 ++++--------------- .../MDANSE/MolecularDynamics/Configuration.py | 63 +++++++++++++ 3 files changed, 99 insertions(+), 72 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py index 40dad9a60b..79e1b22859 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/SolventAccessibleSurface.py @@ -21,6 +21,7 @@ from scipy.spatial import KDTree from MDANSE.Framework.Jobs.IJob import IJob +from MDANSE.MolecularDynamics.Configuration import padded_coordinates from MDANSE.Mathematics.Geometry import generate_sphere_points @@ -186,12 +187,27 @@ def run_step(self, index): # The configuration is made continuous. conf = conf.continuous_configuration() + unit_cell = conf._unit_cell + + if conf.is_periodic: + padding_thickness = 1.05 * max( + self.configuration["probe_radius"]["value"], np.max(self.vdwRadii) + ) + coords, atom_indices = padded_coordinates( + conf["coordinates"], + unit_cell, + padding_thickness, + ) + temp_vdw_radii = [self.vdwRadii[atom_index] for atom_index in atom_indices] + else: + coords = conf["coordinates"] + temp_vdw_radii = self.vdwRadii # Loop over the indices of the selected atoms for the sas calculation. sas = solvent_accessible_surface( - conf["coordinates"], + coords, self._indices, - self.vdwRadii, + temp_vdw_radii, self.spherePoints, self.configuration["probe_radius"]["value"], ) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py index 1f40164da4..4d1356bc62 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py @@ -16,81 +16,29 @@ import collections import math +from typing import List import numpy as np from scipy.spatial import Voronoi as scipyVoronoi from scipy.spatial import Delaunay as scipyDelaunay -from MDANSE.MolecularDynamics.UnitCell import UnitCell +from MDANSE.MolecularDynamics.Configuration import padded_coordinates from MDANSE.Framework.Jobs.IJob import IJob -def no_exc_min(l): +def no_exc_min(numbers: List[float]): try: - return min(l) - except: - return -np.pi + return min(numbers) + except ValueError: + return -1 + except TypeError: + return -2 class VoronoiError(Exception): pass -def pad_coordinates( - coords: np.ndarray, unit_cell: "UnitCell", thickness: float -) -> np.ndarray: - """Repeats coordinates in copies of the unit cell, and removes - the atoms that are now within the specified distance from the cell wall. - The returned coordinate array contains all the original atoms, - and additionally the atoms from the copies within the thickness - from the original cell walls. - - Parameters - ---------- - coords : np.ndarray - Array of all the atoms in the unit cell - unit_cell : UnitCell - an instance of the UnitCell class, defining the simulation box - thickness : float - thickness of the outer layer to be included - - Returns - ------- - np.ndarray - Array of atom coordinates, together with their copies - - Raises - ------ - VoronoiError - Any error that may indicate that a Voronoi job failed - """ - if abs(thickness) < 1e-6: - return coords - vectors = ( - unit_cell.a_vector, - unit_cell.b_vector, - unit_cell.c_vector, - ) - fractional_lengths = [np.linalg.norm(vector) / thickness for vector in vectors] - for axis in range(3): - extra_arrays = [] - cutoff_max = 1 + fractional_lengths[axis] - cutoff_min = -fractional_lengths[axis] - for shift in [-1, 1]: - offset = vectors[axis] * shift - new_points = coords + offset.reshape((1, 3)) - frac_points = np.matmul(new_points, unit_cell.inverse) - if shift > 0: - new_points = new_points[np.where(frac_points[:, axis] < cutoff_max)] - else: - new_points = new_points[np.where(frac_points[:, axis] > cutoff_min)] - if len(new_points) > 0: - extra_arrays.append(new_points) - if len(extra_arrays) > 0: - coords = np.vstack([coords] + extra_arrays) - return coords - - class Voronoi(IJob): """ Computes the volume of each Voronoi cell and corresponding 'neighbourhood' statistics for 3d systems. @@ -182,7 +130,7 @@ def run_step(self, index): unit_cell = conf._unit_cell if self.configuration["pbc"]["value"]: - coords = pad_coordinates( + coords, _ = padded_coordinates( conf["coordinates"], unit_cell, self.configuration["pbc_border_size"]["value"], @@ -190,20 +138,20 @@ def run_step(self, index): else: coords = conf["coordinates"] - # Computing Voronoi Diagram ... + # Computing Voronoi Diagram Voronoi = scipyVoronoi(coords) vertices_coords = Voronoi.vertices # Option qhull v p - # Extracting valid Voronoi regions ... + # Extracting valid Voronoi regions points_ids = Voronoi.regions # Option qhull v FN valid_regions_points_ids = [] valid_region_id = [] region_id = -1 for p in Voronoi.point_region: region_id += 1 - l = points_ids[p] - if no_exc_min(l) >= 0: - valid_regions_points_ids.append(l) + id_list = points_ids[p] + if no_exc_min(id_list) >= 0: + valid_regions_points_ids.append(id_list) valid_region_id.append(region_id) valid_regions = {} @@ -211,11 +159,11 @@ def run_step(self, index): vrid = valid_region_id[i] valid_regions[vrid] = valid_regions_points_ids[i] - # Extracting ridges of the valid Voronoi regions ... + # Extracting ridges of the valid Voronoi regions input_sites = Voronoi.ridge_points # Option qhull v Fv (part of) self.max_region_id = input_sites.max() - # Calculating neighbourhood ... + # Calculating neighbourhood neighbourhood = np.zeros((self.max_region_id + 1), dtype=np.int32) for s in input_sites.ravel(): neighbourhood[s] += 1 @@ -229,7 +177,7 @@ def run_step(self, index): else: self.neighbourhood_hist[v] += 1 - # Delaunay Tesselation of each valid voronoi region ... + # Delaunay Tesselation of each valid voronoi region delaunay_regions_for_each_valid_voronoi_region = {} for vrid, ids in list(valid_regions.items()): if vrid >= self.nb_init_pts: @@ -243,7 +191,7 @@ def run_step(self, index): lut[dv] for dv in Delaunay.simplices ] - # Volume Computation ... " + # Volume Computation global_volumes = {} for vrid, regions in list( delaunay_regions_for_each_valid_voronoi_region.items() diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index b6f20ae20c..fe4607bdd3 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -150,6 +150,69 @@ def continuous_coordinates( return contiguous_coordinates_real(coords, cell, rcell, segments) +def padded_coordinates( + coords: np.ndarray, unit_cell: "UnitCell", thickness: float +) -> np.ndarray: + """Repeats coordinates in copies of the unit cell, and removes + the atoms that are now within the specified distance from the cell wall. + The returned coordinate array contains all the original atoms, + and additionally the atoms from the copies within the thickness + from the original cell walls. + + Parameters + ---------- + coords : np.ndarray + Array of all the atoms in the unit cell + unit_cell : UnitCell + an instance of the UnitCell class, defining the simulation box + thickness : float + thickness of the outer layer to be included + + Returns + ------- + np.ndarray + Array of atom coordinates, together with their copies + + Raises + ------ + VoronoiError + Any error that may indicate that a Voronoi job failed + """ + if abs(thickness) < 1e-6: + return coords + vectors = ( + unit_cell.a_vector, + unit_cell.b_vector, + unit_cell.c_vector, + ) + fractional_lengths = [np.linalg.norm(vector) / thickness for vector in vectors] + all_indices = np.arange(len(coords), dtype=int) + for axis in range(3): + extra_arrays = [] + extra_indices = [] + cutoff_max = 1 + fractional_lengths[axis] + cutoff_min = -fractional_lengths[axis] + for shift in [-1, 1]: + offset = vectors[axis] * shift + new_points = coords + offset.reshape((1, 3)) + frac_points = np.matmul(new_points, unit_cell.inverse) + if shift > 0: + criterion = np.where(frac_points[:, axis] < cutoff_max) + new_points = new_points[criterion] + new_indices = all_indices[criterion] + else: + criterion = np.where(frac_points[:, axis] > cutoff_min) + new_points = new_points[criterion] + new_indices = all_indices[criterion] + if len(new_points) > 0: + extra_arrays.append(new_points) + extra_indices.append(new_indices) + if len(extra_arrays) > 0: + coords = np.vstack([coords] + extra_arrays) + all_indices = np.concatenate([all_indices] + extra_indices) + return coords, all_indices + + class ConfigurationError(Exception): pass From ee65d6c72132fe95df313e4d3ed7f77944abec1a Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 2 Dec 2024 14:11:18 +0000 Subject: [PATCH 39/82] Reduce the number of structure analysis tests --- MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py | 4 ++-- .../Src/MDANSE/MolecularDynamics/Configuration.py | 2 +- MDANSE/Tests/UnitTests/Analysis/test_structure.py | 15 +++++++++++---- 3 files changed, 14 insertions(+), 7 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py index 4d1356bc62..bc6de5c366 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py @@ -71,7 +71,7 @@ class Voronoi(IJob): "BooleanConfigurator", {"label": "apply periodic_boundary_condition", "default": True}, ) - settings["pbc_border_size"] = ("FloatConfigurator", {"mini": 0.0, "default": 0.0}) + settings["pbc_border_size"] = ("FloatConfigurator", {"mini": 0.0, "default": 0.2}) settings["output_files"] = ( "OutputFilesConfigurator", {"formats": ["MDAFormat", "TextFormat"]}, @@ -172,7 +172,7 @@ def run_step(self, index): for i in range(len(neighbourhood)): v = neighbourhood[i] if i in valid_region_id: - if v not in self.neighbourhood_hist: + if v not in self.neighbourhood_hist.keys(): self.neighbourhood_hist[v] = 1 else: self.neighbourhood_hist[v] += 1 diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index fe4607bdd3..62d5e4834d 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -179,7 +179,7 @@ def padded_coordinates( Any error that may indicate that a Voronoi job failed """ if abs(thickness) < 1e-6: - return coords + return coords, np.arange(len(coords), dtype=int) vectors = ( unit_cell.a_vector, unit_cell.b_vector, diff --git a/MDANSE/Tests/UnitTests/Analysis/test_structure.py b/MDANSE/Tests/UnitTests/Analysis/test_structure.py index e892a90e26..76f1bbd653 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_structure.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_structure.py @@ -61,18 +61,25 @@ def parameters(): for tp in (short_traj, mdmc_traj): for jt in [ "RadiusOfGyration", - "SolventAccessibleSurface", - "RootMeanSquareDeviation", - "RootMeanSquareFluctuation", "DensityProfile", "MolecularTrace", - "Voronoi", "Eccentricity", ]: for rm in [("single-core", 1), ("multicore", -4)]: for of in ["MDAFormat", "TextFormat"]: total_list.append((tp, jt, rm, of)) +for tp in (short_traj, mdmc_traj): + for jt in [ + "RootMeanSquareDeviation", + "RootMeanSquareFluctuation", + "SolventAccessibleSurface", + "Voronoi", + ]: + for rm in [("single-core", 1)]: + for of in ["MDAFormat"]: + total_list.append((tp, jt, rm, of)) + @pytest.mark.parametrize("traj_path,job_type,running_mode,output_format", total_list) def test_structure_analysis( From b134f905a6cc2a3a99d6c07535310d3e3574c18e Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 2 Dec 2024 16:07:54 +0000 Subject: [PATCH 40/82] Enable CentreOfMass trajectories with fake atoms --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 5 +- MDANSE/Src/MDANSE/Chemistry/Databases.py | 5 +- .../Jobs/CenterOfMassesTrajectory.py | 24 +---- .../CentreOfMassTrajectory.py | 7 +- .../MDANSE/MolecularDynamics/Trajectory.py | 97 ++++++++++++++++++- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 7 +- .../MolecularViewer/AtomProperties.py | 11 ++- .../MolecularViewer/MolecularViewer.py | 16 +-- 8 files changed, 128 insertions(+), 44 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 2718c44ca4..ee3f152e40 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -68,7 +68,10 @@ def initialise_atoms(self, element_list: List[str], name_list: List[str] = None) self._atom_names = name_list def add_atom(self, atm_num: int) -> int: - rdkit_atm = Chem.Atom(atm_num) + if atm_num is not None: + rdkit_atm = Chem.Atom(atm_num) + else: + rdkit_atm = Chem.Atom(0) rdkit_atm.SetNumExplicitHs(0) rdkit_atm.SetNoImplicit(True) return self.rdkit_mol.AddAtom(rdkit_atm) diff --git a/MDANSE/Src/MDANSE/Chemistry/Databases.py b/MDANSE/Src/MDANSE/Chemistry/Databases.py index 41c5ef9d16..616bfca33b 100644 --- a/MDANSE/Src/MDANSE/Chemistry/Databases.py +++ b/MDANSE/Src/MDANSE/Chemistry/Databases.py @@ -606,7 +606,10 @@ def get_atom_property(self, symbol: str, property: str) -> Union[int, float, str Union[int, float, str] The atom property. """ - return self._data[symbol][property] + try: + return self._data[symbol][property] + except KeyError: + return None def get_property_dict(self, symbol: str) -> Dict[str, Any]: """Faster access to the atom property as it avoids the deepcopy diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index fc2feab8af..cd92adf7b8 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -29,26 +29,6 @@ from MDANSE.MolecularDynamics.Trajectory import Trajectory, TrajectoryWriter -def create_average_atom(atom_dictionary: Dict[str, int], database: Trajectory): - all_properties = database.properties_in_database() - values = {} - for property in all_properties: - temp = [] - total = 0 - for element_name in atom_dictionary.keys(): - temp.append(database.get_atom_property(element_name, property)) - for n, counts in atom_dictionary.values(): - try: - float(temp[n]) - except TypeError: - total = temp[n] - except ValueError: - total = temp[n] - else: - total += counts * temp[n] - values[property] = total - - class CenterOfMassesTrajectory(IJob): """ Creates a trajectory from the centre of masses for selected groups of atoms in a given input trajectory. @@ -123,6 +103,10 @@ def initialize(self): chunking_limit=self.configuration["output_files"]["chunk_size"], compression=self.configuration["output_files"]["compression"], ) + unique_atoms = np.unique(new_element_list) + self._output_trajectory.write_atom_database( + unique_atoms, self.configuration["trajectory"]["instance"] + ) def run_step(self, index): """ diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py index b4b821d5fa..85733675b0 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py @@ -14,14 +14,11 @@ # along with this program. If not, see . # -from typing import List, Dict +from typing import List import numpy as np -from MDANSE.MolecularDynamics.Configuration import ( - contiguous_coordinates_real, - contiguous_coordinates_box, -) +from MDANSE.MolecularDynamics.Configuration import contiguous_coordinates_box def centre_of_mass(coords: np.ndarray, masses: np.ndarray) -> np.ndarray: diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 8b2d11b1e5..46b69124ac 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -289,6 +289,27 @@ def get_atom_property(self, atom_symbol: str, property: str): ) return self._atom_cache[(atom_symbol, property)] + def has_atom(self, symbol: str): + return symbol in self.atoms_in_database + + def get_property_dict(self, symbol: str) -> Dict[str, Any]: + """Returns a dictionary of all the properties of an atom type. + + Parameters + ---------- + symbol : str + Symbol of the atom. + + Returns + ------- + Union[int, float, str] + The atom property. + """ + return { + property_name: self.get_atom_property(symbol, property_name) + for property_name in self.properties_in_database + } + @property def atoms_in_database(self) -> List[str]: return self._trajectory.atoms_in_database() @@ -343,6 +364,29 @@ def variables(self): return self._trajectory.variables() +def create_average_atom(atom_dictionary: Dict[str, int], database: Trajectory): + all_properties = database.properties_in_database + values = {} + for property in all_properties: + temp = [] + total = 0 + for element_name, element_count in atom_dictionary.items(): + temp.append( + [database.get_atom_property(element_name, property), element_count] + ) + for entry in temp: + try: + converted = float(entry[0]) + except TypeError: + total = entry + except ValueError: + total = entry + else: + total += converted * entry[1] + values[property] = total + return values + + class TrajectoryWriterError(Exception): pass @@ -420,7 +464,7 @@ def __init__( self._initial_charges = initial_charges def write_atom_properties( - self, symbol: str, properties: Dict[str, Any], ptypes: Dict[str, str] + self, symbol: str, properties: Dict[str, Any], ptypes: Dict[str, str] = None ): if "atom_database" not in self._h5_file.keys(): group = self._h5_file.create_group("/atom_database") @@ -446,6 +490,8 @@ def write_atom_properties( else: break new_labels = [str(x) for x in properties.keys()] + if ptypes is None: + ptypes = ATOMS_DATABASE._properties for label in new_labels: if label.encode("utf-8") not in label_dataset: label_dataset[next_index] = label @@ -465,21 +511,62 @@ def write_atom_properties( continue else: atom_dataset[mapping[key]] = value - colour = [int(x) for x in properties["color"].split(";")] + colour = [int(x) for x in properties["color"][0].split(";")] atom_dataset[mapping["color"]] = ( 0x10000 * colour[0] + 0x100 * colour[1] + colour[2] ) def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): for atom_symbol in symbols: - property_dict = database.get_property_dict(atom_symbol) - self.write_atom_properties(atom_symbol, property_dict, database._properties) + if database.has_atom(atom_symbol): + property_dict = database.get_property_dict(atom_symbol) + else: + atom_dict = {} + for token in atom_symbol.split("_"): + symbol = "" + number = "" + noletters = True + for char in token: + if char.isnumeric(): + if noletters: + symbol += char + else: + number += char + else: + symbol += char + noletters = False + atom_dict[symbol] = int(number) + property_dict = create_average_atom(atom_dict, database) + if hasattr(database, "_properties"): + self.write_atom_properties( + atom_symbol, property_dict, database._properties + ) + else: + self.write_atom_properties(atom_symbol, property_dict) def write_standard_atom_database(self): symbols = list(np.unique(self._chemical_system.atom_list)) database = ATOMS_DATABASE for atom_symbol in symbols: - property_dict = database.get_property_dict(atom_symbol) + if database.has_atom(atom_symbol): + property_dict = database.get_property_dict(atom_symbol) + else: + atom_dict = {} + for token in atom_symbol.split("_"): + symbol = "" + number = "" + noletters = True + for char in token: + if char.isnumeric(): + if noletters: + symbol += char + else: + number += char + else: + symbol += char + noletters = False + atom_dict[symbol] = int(number) + property_dict = create_average_atom(atom_dict, database) self.write_atom_properties(atom_symbol, property_dict, database._properties) def _dump_chemical_system(self): diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 3fbf14a7d4..8bdfdd7f64 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -434,6 +434,11 @@ def get_atom_property(self, symbol: str, property: str): value = self._h5_file[f"/atom_database/{symbol}"][index] if data_type == b"int": return int(value) + if property == "color": + num1 = round(value / 0x10000) + num2 = round((value - num1 * 0x10000) / 0x100) + num3 = round((value - num1 * 0x10000 - num2 * 0x100)) + return ";".join([str(int(x)) for x in [num1, num2, num3]]) return value def atoms_in_database(self) -> List[str]: @@ -447,7 +452,7 @@ def properties_in_database(self) -> List[str]: return ATOMS_DATABASE.properties else: return list( - label.encode("utf-8") + label.decode("utf-8") for label in self._h5_file["/atom_database/property_labels"] ) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/AtomProperties.py b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/AtomProperties.py index cd38488484..f6e52d86a6 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/AtomProperties.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/AtomProperties.py @@ -22,7 +22,7 @@ from qtpy.QtGui import QStandardItemModel, QStandardItem, QColor from qtpy.QtCore import Signal, Slot, QObject, Qt -from MDANSE.Chemistry.Databases import AtomsDatabase +from MDANSE.MolecularDynamics.Trajectory import Trajectory RGB_COLOURS = [] RGB_COLOURS.append((1.00, 0.20, 1.00)) # selection @@ -149,7 +149,7 @@ def add_colour(self, rgb: tuple[int, int, int]) -> int: def reinitialise_from_database( self, atoms: list[str], - element_database: AtomsDatabase, + element_database: Trajectory, dummy_size: Optional[float] = None, ) -> list[int]: """Puts colours into the list based on chemical elements list @@ -189,9 +189,12 @@ def reinitialise_from_database( ): size = dummy_size else: - size = round(element_database[atom]["vdw_radius"], 2) + size = round(element_database.get_atom_property(atom, "vdw_radius"), 2) atom_entry = AtomEntry() - rgb = [int(x) for x in element_database[atom]["color"].split(";")] + rgb = [ + int(x) + for x in element_database.get_atom_property(atom, "color").split(";") + ] colour_index_list.append(self.add_colour(rgb)) item_row = atom_entry.set_values( atom, diff --git a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py index 4c485c92ef..5e1ce07386 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py @@ -27,7 +27,6 @@ from vtkmodules.vtkRenderingAnnotation import vtkAxesActor from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData -from MDANSE.Chemistry import ATOMS_DATABASE as CHEMICAL_ELEMENTS from MDANSE.MLogging import LOG from MDANSE_GUI.MolecularViewer.readers import hdf5wrapper @@ -73,6 +72,7 @@ def __init__(self): self._scale_factor = 0.8 self._datamodel = None + self._element_database = None self._iren = QVTKRenderWindowInteractor(self) @@ -389,13 +389,14 @@ def update_polydata(self): [ i for i, at in enumerate(self._reader.atom_types) - if CHEMICAL_ELEMENTS.get_atom_property(at, "element") != "dummy" + if self._element_database.get_atom_property(at, "element") + != "dummy" ] ) rs = coords[not_du] covs = np.array( [ - CHEMICAL_ELEMENTS.get_atom_property(at, "covalent_radius") + self._element_database.get_atom_property(at, "covalent_radius") for at in self._reader.atom_types ] )[not_du] @@ -616,6 +617,7 @@ def set_reader(self, reader): self._reader = reader + self._element_database = self._reader._trajectory self._n_atoms = self._reader.n_atoms self._n_frames = self._reader.n_frames self._current_frame = min(self._current_frame, self._n_frames - 1) @@ -628,13 +630,13 @@ def set_reader(self, reader): self._resolution = 4 if self._resolution < 4 else self._resolution self._atom_colours = self._colour_manager.reinitialise_from_database( - self._atoms, CHEMICAL_ELEMENTS, self.dummy_size + self._atoms, self._element_database, self.dummy_size ) # this returs a list of indices, mapping colours to atoms self._atom_scales = np.array( [ - CHEMICAL_ELEMENTS.get_atom_property(at, "vdw_radius") + self._element_database.get_atom_property(at, "vdw_radius") for at in self._atoms ] ).astype(np.float32) @@ -778,7 +780,7 @@ def update_picked_polydata(self): [ i for i, j in enumerate(picked) - if CHEMICAL_ELEMENTS.get_atom_property( + if self._element_database.get_atom_property( self._reader.atom_types[j], "element" ) != "dummy" @@ -790,7 +792,7 @@ def update_picked_polydata(self): rs = coords[picked][not_du] covs = np.array( [ - CHEMICAL_ELEMENTS.get_atom_property( + self._element_database.get_atom_property( self._reader.atom_types[i], "covalent_radius" ) for i in picked From cafd01a756e48bd9487d54f0e2fd29b044cb0b32 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 3 Dec 2024 09:56:25 +0000 Subject: [PATCH 41/82] Remove the last Cython extension --- MDANSE/Extensions/van_hove.pyx | 165 ------------------ MDANSE/MANIFEST.in | 2 - .../MDANSE/Framework/Converters/Gromacs.py | 7 +- .../Framework/Jobs/DistanceHistogram.py | 4 +- .../Framework/Jobs/VanHoveFunctionDistinct.py | 75 +++++++- .../Framework/Jobs/VanHoveFunctionSelf.py | 48 ++++- .../MDANSE/MolecularDynamics/Trajectory.py | 5 +- MDANSE/pyproject.toml | 1 + MDANSE/setup.py | 36 +--- MDANSE_GUI/setup.py | 11 -- 10 files changed, 132 insertions(+), 222 deletions(-) delete mode 100644 MDANSE/Extensions/van_hove.pyx diff --git a/MDANSE/Extensions/van_hove.pyx b/MDANSE/Extensions/van_hove.pyx deleted file mode 100644 index d8699fd71f..0000000000 --- a/MDANSE/Extensions/van_hove.pyx +++ /dev/null @@ -1,165 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import cython -cimport numpy as np -from numpy cimport ndarray - - -cdef extern from "math.h": - double floor(double x) - double ceil(double x) - double sqrt(double x) - - -cdef inline double round(double r): - return floor(r + 0.5) if (r > 0.0) else ceil(r - 0.5) - - -def van_hove_distinct( - double[:,:] cell, - int[:] molindex, - int[:] symbolindex, - double[:,:,:] intra, - double[:,:,:] inter, - double[:,:] scaleconfig_t0, - double[:,:] scaleconfig_t1, - double rmin, - double dr -): - """Calculates the distance histogram between the configurations at - times t0 and t1. Distances are calculated using the minimum image - convention which are all worked out using the fractional coordinates - with the unit cell of the configuration at time t1. The function can - be used to calculate the distinct part of the van Hove function. - - This function was an generalization of a Pyrex adaptation of a - FORTRAN implementation made by Miguel Angel Gonzalez (Institut Laue - Langevin) for the calculation of intra and intermolecular distance - histograms. - - Parameters - ---------- - cell : np.ndarray - The transpose of the direct matrix of the configuration at - time t1. - molindex : np.ndarray - An array which maps atom indexes to molecule indexes. - symbolindex : np.ndarray - An array which maps atom indexes to symbol indexes. - intra : np.ndarray - An output array to save the distance histogram results of - intramolecular atom differences. - inter : np.ndarray - An output array to save the distance histogram results of - intermolecular atom differences. - scaleconfig_t0 : np.ndarray - The coordinates of the configuration at t0 in fractional - coordinate in the unit cell of the configuration at time t1. - scaleconfig_t1 : np.ndarray - The coordinates of the configuration at t1 in fractional - coordinate in the unit cell of the configuration at time t1. - rmin : float - The minimum distance of the histogram. - dr : float - The distances between histogram bins. - """ - - cdef double sdx, sdy, sdz, rx, ry, rz, r - cdef int i, j, bin, nbins - nbins = intra.shape[2] - - for i in range(scaleconfig_t0.shape[0] - 1): - - sx = scaleconfig_t0[i,0] - sy = scaleconfig_t0[i,1] - sz = scaleconfig_t0[i,2] - - for j in range(i + 1, scaleconfig_t0.shape[0]): - - sdx = scaleconfig_t1[j,0] - sx - sdy = scaleconfig_t1[j,1] - sy - sdz = scaleconfig_t1[j,2] - sz - - sdx -= round(sdx) - sdy -= round(sdy) - sdz -= round(sdz) - - rx = sdx*cell[0,0] + sdy*cell[0,1] + sdz*cell[0,2] - ry = sdx*cell[1,0] + sdy*cell[1,1] + sdz*cell[1,2] - rz = sdx*cell[2,0] + sdy*cell[2,1] + sdz*cell[2,2] - - r = sqrt(rx*rx + ry*ry + rz*rz) - bin = ((r-rmin)/dr) - if ((bin < 0) or (bin >= nbins)): - continue - - if molindex[i] == molindex[j]: - intra[symbolindex[i],symbolindex[j],bin] += 1.0 - else: - inter[symbolindex[i],symbolindex[j],bin] += 1.0 - - -def van_hove_self( - double[:,:] xyz, - double[:,:] histograms, - double[:] cell_vols, - double rmin, - double dr, - int n_configs, - int n_frames -): - """Calculates the distance histogram between an atom at time t0 - and the same atom at a time t0 + t. The results from this function - can be used to calculate the self part of the van Hove function. - - Parameters - ---------- - xyz : np.ndarray - The trajectory of an atom. - histograms : np.ndarray - The histograms to be updated. - cell_vols : np.ndarray - The cell volumes. - rmin : float - The minimum distance of the histogram. - dr : float - The distances between histogram bins. - n_configs : int - Number of configs to be averaged over. - n_frames : int - Number of correlation frames. - """ - cdef int i, j, bin, nbins - cdef double x0, y0, z0, x1, y1, z1, r - nbins = histograms.shape[0] - - for i in range(n_configs): - x0 = xyz[i,0] - y0 = xyz[i,1] - z0 = xyz[i,2] - - for j in range(n_frames): - rx = xyz[i+j,0] - x0 - ry = xyz[i+j,1] - y0 - rz = xyz[i+j,2] - z0 - - r = sqrt(rx*rx + ry*ry + rz*rz) - bin = ((r-rmin)/dr) - if ((bin < 0) or (bin >= nbins)): - continue - - histograms[bin, j] += cell_vols[i+j] diff --git a/MDANSE/MANIFEST.in b/MDANSE/MANIFEST.in index ac9a90105a..b7dee9e970 100644 --- a/MDANSE/MANIFEST.in +++ b/MDANSE/MANIFEST.in @@ -1,7 +1,5 @@ include LICENSE -recursive-include Extensions/qhull_lib *.h *c *.pxd -recursive-include Extensions/xtc *.h *c *.pxd recursive-include Src/MDANSE/Chemistry *.json recursive-include Src/MDANSE/Framework *.json diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py b/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py index a40f8b3638..800b8d7dec 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/Gromacs.py @@ -17,9 +17,10 @@ import collections import numpy as np +from mdtraj.formats.xtc import XTCTrajectoryFile +from mdtraj.formats.trr import TRRTrajectoryFile from MDANSE.Core.Error import Error -from MDANSE.Extensions import xtc, trr from MDANSE.Framework.Converters.Converter import Converter from MDANSE.IO.MinimalPDBReader import MinimalPDBReader from MDANSE.MolecularDynamics.Configuration import PeriodicRealConfiguration @@ -78,12 +79,12 @@ def initialize(self): # Create XTC or TRR object depending on which kind of trajectory was loaded if self.configuration["xtc_file"]["filename"][-4:] == ".xtc": - self._xdr_file = xtc.XTCTrajectoryFile( + self._xdr_file = XTCTrajectoryFile( self.configuration["xtc_file"]["filename"], "r" ) self._xtc = True elif self.configuration["xtc_file"]["filename"][-4:] == ".trr": - self._xdr_file = trr.TRRTrajectoryFile( + self._xdr_file = TRRTrajectoryFile( self.configuration["xtc_file"]["filename"], "r" ) self._xtc = False diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py index 3b87e196b3..372ccaa70e 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py @@ -19,7 +19,7 @@ import numpy as np -from MDANSE.Extensions import van_hove +from MDANSE.Framework.Jobs.VanHoveFunctionDistinct import van_hove_distinct from MDANSE.Framework.Jobs.IJob import IJob, JobError from MDANSE.MolecularDynamics.TrajectoryUtils import atom_index_to_molecule_index @@ -186,7 +186,7 @@ def run_step(self, index): hIntraTemp = np.zeros(self.hIntra.shape, dtype=np.float64) hInterTemp = np.zeros(self.hInter.shape, dtype=np.float64) - van_hove.van_hove_distinct( + van_hove_distinct( direct_cell, self.indexToMolecule, self.indexToSymbol, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py index d2b529c247..61812a5dad 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py @@ -15,15 +15,86 @@ # import collections import itertools as it +from typing import List import numpy as np -from MDANSE.Extensions import van_hove from MDANSE.Framework.Jobs.IJob import IJob, JobError from MDANSE.MolecularDynamics.TrajectoryUtils import atom_index_to_molecule_index from MDANSE.Mathematics.Arithmetic import weight +def van_hove_distinct( + cell: np.ndarray, + molindex: List[int], + symbolindex: List[int], + intra: np.ndarray, + inter: np.ndarray, + scaleconfig_t0: np.ndarray, + scaleconfig_t1: np.ndarray, + rmin: float, + dr: float, +): + """Calculates the distance histogram between the configurations at + times t0 and t1. Distances are calculated using the minimum image + convention which are all worked out using the fractional coordinates + with the unit cell of the configuration at time t1. The function can + be used to calculate the distinct part of the van Hove function. + + This function was an generalization of a Pyrex adaptation of a + FORTRAN implementation made by Miguel Angel Gonzalez (Institut Laue + Langevin) for the calculation of intra and intermolecular distance + histograms. + + Parameters + ---------- + cell : np.ndarray + The transpose of the direct matrix of the configuration at + time t1. + molindex : np.ndarray + An array which maps atom indexes to molecule indexes. + symbolindex : np.ndarray + An array which maps atom indexes to symbol indexes. + intra : np.ndarray + An output array to save the distance histogram results of + intramolecular atom differences. + inter : np.ndarray + An output array to save the distance histogram results of + intermolecular atom differences. + scaleconfig_t0 : np.ndarray + The coordinates of the configuration at t0 in fractional + coordinate in the unit cell of the configuration at time t1. + scaleconfig_t1 : np.ndarray + The coordinates of the configuration at t1 in fractional + coordinate in the unit cell of the configuration at time t1. + rmin : float + The minimum distance of the histogram. + dr : float + The distances between histogram bins. + """ + + nbins = intra.shape[2] + + for i in range(scaleconfig_t0.shape[0] - 1): + + xyz_frac = scaleconfig_t0[i] + diff_frac = scaleconfig_t1[i + 1 : scaleconfig_t0.shape[0]] - xyz_frac.reshape( + (1, 3) + ) + diff_frac -= np.round(diff_frac) + diff_real = np.matmul(diff_frac, cell.T) + r = np.sqrt((diff_real**2).sum(axis=1)) + bins = ((r - rmin) / dr).astype(int) + valid_bins = np.logical_and(bins >= 0, bins < nbins) + for j in range(len(bins)): + if valid_bins[j]: + if molindex[i] == molindex[j]: + intra[symbolindex[i], symbolindex[j], bins[j]] += 1.0 + else: + inter[symbolindex[i], symbolindex[j], bins[j]] += 1.0 + return intra, inter + + class VanHoveFunctionDistinct(IJob): """The van Hove function is related to the intermediate scattering function via a Fourier transform and the dynamic structure factor @@ -255,7 +326,7 @@ def run_step(self, time: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: inter = np.zeros_like(bins_inter) intra = np.zeros_like(bins_inter) - van_hove.van_hove_distinct( + intra, inter = van_hove_distinct( direct_cell, self.indexToMolecule, self.indexToSymbol, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py index e483d6f2e8..16bceccbf1 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionSelf.py @@ -17,11 +17,55 @@ import numpy as np -from MDANSE.Extensions import van_hove from MDANSE.Framework.Jobs.IJob import IJob from MDANSE.Mathematics.Arithmetic import weight +def van_hove_self( + xyz: np.ndarray, + histograms: np.ndarray, + cell_vols: np.ndarray, + rmin: float, + dr: float, + n_configs: int, + n_frames: int, +): + """Calculates the distance histogram between an atom at time t0 + and the same atom at a time t0 + t. The results from this function + can be used to calculate the self part of the van Hove function. + + Parameters + ---------- + xyz : np.ndarray + The trajectory of an atom. + histograms : np.ndarray + The histograms to be updated. + cell_vols : np.ndarray + The cell volumes. + rmin : float + The minimum distance of the histogram. + dr : float + The distances between histogram bins. + n_configs : int + Number of configs to be averaged over. + n_frames : int + Number of correlation frames. + """ + + nbins = histograms.shape[0] + + for i in range(n_configs): + x0 = xyz[i] + r_array = xyz[i : i + n_frames] - x0.reshape((1, 3)) + distance_array = np.sqrt((r_array**2).sum(axis=1)) + bins = ((distance_array - rmin) / dr).astype(int) + valid_bins = np.logical_and(bins >= 0, bins < nbins) + for j in range(n_frames): + if valid_bins[j]: + histograms[bins[j], j] += cell_vols[i + j] + return histograms + + class VanHoveFunctionSelf(IJob): """The van Hove function is related to the intermediate scattering function via a Fourier transform and the dynamic structure factor @@ -205,7 +249,7 @@ def run_step(self, atm_index: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: ] ) - van_hove.van_hove_self( + histograms = van_hove_self( series, histograms, cell_vols, diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 46b69124ac..a43f284837 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -511,7 +511,10 @@ def write_atom_properties( continue else: atom_dataset[mapping[key]] = value - colour = [int(x) for x in properties["color"][0].split(";")] + try: + colour = [int(x) for x in properties["color"].split(";")] + except AttributeError: + colour = [int(x) for x in properties["color"][0].split(";")] atom_dataset[mapping["color"]] = ( 0x10000 * colour[0] + 0x100 * colour[1] + colour[2] ) diff --git a/MDANSE/pyproject.toml b/MDANSE/pyproject.toml index 37c5984d97..ef5483b4ab 100644 --- a/MDANSE/pyproject.toml +++ b/MDANSE/pyproject.toml @@ -36,6 +36,7 @@ dependencies = [ "ase", "rdkit", "MDAnalysis", + "mdtraj", "networkx" ] diff --git a/MDANSE/setup.py b/MDANSE/setup.py index 45fb44e3a3..11aad0045f 100644 --- a/MDANSE/setup.py +++ b/MDANSE/setup.py @@ -5,7 +5,7 @@ import numpy -from setuptools import setup, Extension, find_packages +from setuptools import setup, find_packages from Cython.Distutils import build_ext as cython_build_ext from distutils.sysconfig import get_config_vars @@ -33,8 +33,6 @@ "*.egg-info", ) -EXTENSIONS_PATH = "Extensions" - INCLUDE_DIR = [numpy.get_include()] ################################# @@ -242,36 +240,7 @@ class mdanse_build_api(mdanse_build_doc): flag for flag in opt.split() if flag != "-Wstrict-prototypes" ) -EXTENSIONS = [ - Extension( - "MDANSE.Extensions.van_hove", - include_dirs=INCLUDE_DIR, - sources=[os.path.join("Extensions", "van_hove.pyx")], - ), - Extension( - "MDANSE.Extensions.xtc", - include_dirs=[ - numpy.get_include(), - os.path.join("Extensions", "xtc", "include"), - ], - sources=glob.glob(os.path.join("Extensions", "xtc", "src", "*.c")) - + [os.path.join("Extensions", "xtc", "xtc.pyx")], - ), - Extension( - "MDANSE.Extensions.trr", - include_dirs=[ - numpy.get_include(), - os.path.join("Extensions", "xtc", "include"), - ], - sources=glob.glob(os.path.join("Extensions", "xtc", "src", "*.c")) - + [os.path.join("Extensions", "xtc", "trr.pyx")], - ), -] - -for ext in EXTENSIONS: - ext.cython_directives = {"language_level": "3"} - -CMDCLASS = {"build_ext": cython_build_ext} +CMDCLASS = {} if sphinx: CMDCLASS["build_api"] = mdanse_build_api @@ -287,6 +256,5 @@ class mdanse_build_api(mdanse_build_doc): package_dir={"": "Src"}, data_files=DATA_FILES, platforms=["Unix", "Windows"], - ext_modules=EXTENSIONS, cmdclass=CMDCLASS, ) diff --git a/MDANSE_GUI/setup.py b/MDANSE_GUI/setup.py index 7ed51e9d17..65295c04be 100644 --- a/MDANSE_GUI/setup.py +++ b/MDANSE_GUI/setup.py @@ -30,19 +30,8 @@ "*.egg-info", ) -EXTENSIONS_PATH = "Extensions" - INCLUDE_DIR = [numpy.get_include()] -QHULL_DIR = os.path.join("Extensions", "qhull_lib") - -QHULL_INCLUDE_DIR = ( - INCLUDE_DIR - + [EXTENSIONS_PATH] - + [os.path.join(QHULL_DIR, "ext")] - + [os.path.join(QHULL_DIR, "src")] -) - ################################# # Helper function ################################# From 9a42ec3ee6cc1913f646a88030f63ea4a6212d36 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 3 Dec 2024 10:11:41 +0000 Subject: [PATCH 42/82] Reduce the number of open and close operations when reading trajectories --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 32 ++++++++++++------- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 2 +- 2 files changed, 22 insertions(+), 12 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index ee3f152e40..97ebe158e0 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -275,12 +275,17 @@ def serialize(self, h5_file: h5py.File) -> None: for key, value in self._clusters.items(): clusters_group.create_dataset(key, data=value) - def load(self, trajectory_filename: str): - - source = h5py.File(trajectory_filename) + def load(self, trajectory: str): + close_on_end = False + if hasattr(trajectory, "keys"): + source = trajectory + else: + close_on_end = True + source = h5py.File(trajectory) if "composition" not in source.keys(): - source.close() - self.legacy_load(trajectory_filename) + if close_on_end: + source.close() + self.legacy_load(trajectory) return self.rdkit_mol = Chem.RWMol() @@ -307,11 +312,16 @@ def load(self, trajectory_filename: str): self._clusters[str(cluster)] = [ [int(x) for x in line] for line in grp[f"clusters/{cluster}"] ] - source.close() - - def legacy_load(self, trajectory_filename: str): + if close_on_end: + source.close() - source = h5py.File(trajectory_filename) + def legacy_load(self, trajectory: str): + close_on_end = False + if hasattr(trajectory, "keys"): + source = trajectory + else: + close_on_end = True + source = h5py.File(trajectory) self.rdkit_mol = Chem.RWMol() grp = source["/chemical_system"] @@ -333,7 +343,7 @@ def legacy_load(self, trajectory_filename: str): cluster_list.append(indices_list) if cluster_list: self.add_clusters(cluster_list) - - source.close() + if close_on_end: + source.close() self.find_clusters_from_bonds() diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 8bdfdd7f64..cacdd27fe5 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -54,7 +54,7 @@ def __init__(self, h5_filename): self._chemical_system = ChemicalSystem( os.path.splitext(os.path.basename(self._h5_filename))[0], self ) - self._chemical_system.load(self._h5_filename) + self._chemical_system.load(self._h5_file) # Load all the unit cells self._load_unit_cells() From e716cd9cb49318e11d28c5b38f5b526682e9b6a2 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 3 Dec 2024 13:28:47 +0000 Subject: [PATCH 43/82] Improve the separation into inter and intra in PDF --- .../Framework/Jobs/DistanceHistogram.py | 2 +- .../Framework/Jobs/VanHoveFunctionDistinct.py | 57 +++++++++++++------ .../MolecularDynamics/TrajectoryUtils.py | 47 +++++---------- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 4 +- 4 files changed, 58 insertions(+), 52 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py index 372ccaa70e..1892a7384a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py @@ -180,7 +180,7 @@ def run_step(self, index): if cell_volume < 1e-9: self.detailed_unit_cell_error() - coords = conf["coordinates"] + coords = conf["coordinates"][self._indices] scaleconfig = coords @ inverse_cell hIntraTemp = np.zeros(self.hIntra.shape, dtype=np.float64) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py index 61812a5dad..58f3d4b399 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py @@ -19,11 +19,20 @@ import numpy as np +from MDANSE.MLogging import LOG from MDANSE.Framework.Jobs.IJob import IJob, JobError from MDANSE.MolecularDynamics.TrajectoryUtils import atom_index_to_molecule_index from MDANSE.Mathematics.Arithmetic import weight +def distance_array(ref_atom, other_atoms, cell_array): + diff_frac = other_atoms - ref_atom.reshape((1, 3)) + diff_frac -= np.round(diff_frac) + diff_real = np.matmul(diff_frac, cell_array) + r = np.sqrt((diff_real**2).sum(axis=1)) + return r + + def van_hove_distinct( cell: np.ndarray, molindex: List[int], @@ -76,21 +85,36 @@ def van_hove_distinct( nbins = intra.shape[2] for i in range(scaleconfig_t0.shape[0] - 1): - - xyz_frac = scaleconfig_t0[i] - diff_frac = scaleconfig_t1[i + 1 : scaleconfig_t0.shape[0]] - xyz_frac.reshape( - (1, 3) - ) - diff_frac -= np.round(diff_frac) - diff_real = np.matmul(diff_frac, cell.T) - r = np.sqrt((diff_real**2).sum(axis=1)) - bins = ((r - rmin) / dr).astype(int) - valid_bins = np.logical_and(bins >= 0, bins < nbins) - for j in range(len(bins)): - if valid_bins[j]: - if molindex[i] == molindex[j]: + if molindex[i] < 0: + xyz_frac = scaleconfig_t0[i] + other_frac = scaleconfig_t1[i + 1 : scaleconfig_t0.shape[0]] + r = distance_array(xyz_frac, other_frac, cell.T) + bins = ((r - rmin) / dr).astype(int) + valid_bins = np.logical_and(bins >= 0, bins < nbins) + for j in range(len(bins)): + if valid_bins[j]: + inter[symbolindex[i], symbolindex[j], bins[j]] += 1.0 + else: + xyz_frac = scaleconfig_t0[i] + other_frac1 = scaleconfig_t1[i + 1 : scaleconfig_t0.shape[0]][ + np.where(molindex[i + 1 : scaleconfig_t0.shape[0]] == molindex[i]) + ] + other_frac2 = scaleconfig_t1[i + 1 : scaleconfig_t0.shape[0]][ + np.where(molindex[i + 1 : scaleconfig_t0.shape[0]] != molindex[i]) + ] + r = distance_array(xyz_frac, other_frac1, cell.T) + bins = ((r - rmin) / dr).astype(int) + valid_bins = np.logical_and( + np.logical_and(bins >= 0, bins < nbins), r > 0.01 + ) + for j in range(len(bins)): + if valid_bins[j]: intra[symbolindex[i], symbolindex[j], bins[j]] += 1.0 - else: + r = distance_array(xyz_frac, other_frac2, cell.T) + bins = ((r - rmin) / dr).astype(int) + valid_bins = np.logical_and(bins >= 0, bins < nbins) + for j in range(len(bins)): + if valid_bins[j]: inter[symbolindex[i], symbolindex[j], bins[j]] += 1.0 return intra, inter @@ -251,7 +275,6 @@ def initialize(self): for idxs in self.configuration["atom_selection"]["indices"] for idx in idxs ] - self._indices = np.array(self._indices, dtype=np.int32) self.indexToMolecule = np.array([lut[i] for i in self._indices], dtype=np.int32) self.indexToSymbol = np.array( [ @@ -310,13 +333,13 @@ def run_step(self, time: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: conf_t0 = self.configuration["trajectory"]["instance"].configuration( frame_index_t0 ) - coords_t0 = conf_t0["coordinates"] + coords_t0 = conf_t0["coordinates"][self._indices] frame_index_t1 = self.configuration["frames"]["value"][i + time] conf_t1 = self.configuration["trajectory"]["instance"].configuration( frame_index_t1 ) - coords_t1 = conf_t1["coordinates"] + coords_t1 = conf_t1["coordinates"][self._indices] direct_cell = conf_t1.unit_cell.transposed_direct inverse_cell = conf_t1.unit_cell.transposed_inverse diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py index 16f3268824..3f27c1519b 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/TrajectoryUtils.py @@ -46,45 +46,28 @@ def elements_from_masses(masses: Iterable[float], tolerance: float = 0.01): return result -def atom_index_to_molecule_index(chemical_system: ChemicalSystem) -> dict[int, int]: - """ - Maps the indices of all atoms in a chemical system to the indices of their root parent chemical entities and returns - the lookup table. This can then be used to retrieve the root parent chemical entity of an atom through the - chemical_entities property of ChemicalSystem. - - :param chemical_system: the chemical system whose lookup table is to be generated - :type chemical_system: :class: `MDANSE.Chemistry.ChemicalSystem.ChemicalSystem` - - :return: a lookup table mapping atom indices to the indices of their root chemical entity - :rtype: dict - - :Example: - - >>> from MDANSE.Chemistry.ChemicalSystem import Molecule, ChemicalSystem - >>> - >>> # Set up a chemical system - >>> molecules = [Molecule('WAT', 'w1'), Molecule('WAT', 'w2')] - >>> cs = ChemicalSystem() - >>> for molecule in molecules: - >>> cs.add_chemical_entity(molecule) - >>> - >>> atom_index_to_molecule_index(cs) - {0: 0, 1: 0, 2: 0, 3: 1, 4: 1, 5: 1} +def atom_index_to_molecule_index(chemical_system: ChemicalSystem) -> List[int]: + """Returns a list of molecule numbers, per atom. Single + atoms are assigned the value -1. + + Parameters + ---------- + chemical_system : ChemicalSystem + Object describing all the atoms and molecules in the system + + Returns + ------- + List[int] + list of molecule numbers, per atom. """ - lut = {} - all_keys = list(chemical_system._atom_indices) - last_cluster = 0 + lut = [-1] * len(chemical_system.atom_list) + last_cluster = 1 for cluster_name in chemical_system._clusters: for cluster in chemical_system._clusters[cluster_name]: for atom_index in cluster: lut[atom_index] = last_cluster - all_keys.pop(all_keys.index(atom_index)) last_cluster += 1 - for single_atom_index in all_keys: - lut[single_atom_index] = last_cluster - last_cluster += 1 - return lut diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index cacdd27fe5..a6eb4037e4 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -435,8 +435,8 @@ def get_atom_property(self, symbol: str, property: str): if data_type == b"int": return int(value) if property == "color": - num1 = round(value / 0x10000) - num2 = round((value - num1 * 0x10000) / 0x100) + num1 = round(value // 0x10000) + num2 = round((value - num1 * 0x10000) // 0x100) num3 = round((value - num1 * 0x10000 - num2 * 0x100)) return ";".join([str(int(x)) for x in [num1, num2, num3]]) return value From bec58c64d5bdbf2a511dd15ab414cffecf26dad3 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 3 Dec 2024 13:58:12 +0000 Subject: [PATCH 44/82] Explicitly close trajectory in test_converter.py --- .../UnitTests/AtomSelector/test_selector.py | 12 +-- MDANSE/Tests/UnitTests/test_converter.py | 90 +++++++++++++++---- 2 files changed, 75 insertions(+), 27 deletions(-) diff --git a/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py b/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py index 3ff1665cda..10b09938d8 100644 --- a/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py +++ b/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py @@ -273,9 +273,7 @@ def test_selector_returns_true_with_correct_json_setting_0(protein_trajectory): def test_selector_returns_true_with_correct_json_setting_1(protein_trajectory): selector = Selector(protein_trajectory) - assert selector.check_valid_json_settings( - '{"all": false, "index": [0, 1]}' - ) + assert selector.check_valid_json_settings('{"all": false, "index": [0, 1]}') def test_selector_returns_false_with_incorrect_json_setting_0(protein_trajectory): @@ -287,16 +285,12 @@ def test_selector_returns_false_with_incorrect_json_setting_0(protein_trajectory def test_selector_returns_false_with_incorrect_json_setting_1(protein_trajectory): selector = Selector(protein_trajectory) - assert not selector.check_valid_json_settings( - '{"all": false, "index": [0, "1"]}' - ) + assert not selector.check_valid_json_settings('{"all": false, "index": [0, "1"]}') def test_selector_returns_false_with_incorrect_json_setting_2(protein_trajectory): selector = Selector(protein_trajectory) - assert not selector.check_valid_json_settings( - '{"all": False, "index": ["0", "1"]}' - ) + assert not selector.check_valid_json_settings('{"all": False, "index": ["0", "1"]}') @pytest.mark.xfail(reason="see docstring") diff --git a/MDANSE/Tests/UnitTests/test_converter.py b/MDANSE/Tests/UnitTests/test_converter.py index f494d52920..104ede8694 100644 --- a/MDANSE/Tests/UnitTests/test_converter.py +++ b/MDANSE/Tests/UnitTests/test_converter.py @@ -55,7 +55,10 @@ def test_lammps_mdt_conversion_file_exists_and_loads_up_successfully(compression lammps = Converter.create("LAMMPS") lammps.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -84,7 +87,10 @@ def test_lammps_mdt_conversion_unit_system(unit_system): lammps = Converter.create("LAMMPS") lammps.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -115,7 +121,10 @@ def test_lammps_mdt_conversion_trajectory_format(trajectory_file, trajectory_for lammps = Converter.create("LAMMPS") lammps.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -155,7 +164,10 @@ def test_vasp_mdt_conversion_file_exists_and_loads_up_successfully(compression): vasp = Converter.create("VASP") vasp.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -179,7 +191,10 @@ def test_discover_mdt_conversion_file_exists_and_loads_up_successfully(compressi vasp = Converter.create("discover") vasp.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -203,7 +218,10 @@ def test_cp2k_mdt_conversion_file_exists_and_loads_up_successfully(velocity): vasp = Converter.create("cp2k") vasp.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -228,7 +246,10 @@ def test_charmm_mdt_conversion_file_exists_and_loads_up_successfully(compression vasp = Converter.create("charmm") vasp.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -254,7 +275,10 @@ def test_ase_mdt_conversion_file_exists_and_loads_up_successfully(compression): ase_conv = Converter.create("ase") ase_conv.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -280,7 +304,10 @@ def test_improvedase_mdt_conversion_file_exists_and_loads_up_successfully(trajec ase_conv = Converter.create("improvedase") ase_conv.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -307,7 +334,10 @@ def test_improvedase_lammps_two_files(): ase_conv = Converter.create("improvedase") ase_conv.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -333,7 +363,10 @@ def test_xyz_mdt_conversion_file_exists_and_loads_up_successfully(compression): ase_conv = Converter.create("ase") ase_conv.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -359,7 +392,10 @@ def test_dlp_mdt_conversion_file_exists_and_loads_up_successfully_with_dlp_versi dl_poly = Converter.create("DL_POLY") dl_poly.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -385,7 +421,10 @@ def test_dlp_mdt_conversion_file_exists_and_loads_up_successfully_with_dlp_versi dl_poly = Converter.create("DL_POLY") dl_poly.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -435,7 +474,10 @@ def test_castep_md_conversion_file_exists_and_loads_up_successfully(compression) castep = Converter.create("CASTEP") castep.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -460,7 +502,10 @@ def test_dftb_conversion_file_exists_and_loads_up_successfully(compression): dftb = Converter.create("DFTB") dftb.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -485,7 +530,10 @@ def test_forcite_conversion_file_exists_and_loads_up_successfully(compression): forcite = Converter.create("Forcite") forcite.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -509,7 +557,10 @@ def test_gromacs_conversion_file_exists_and_loads_up_successfully(compression): gromacs = Converter.create("Gromacs") gromacs.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") @@ -532,7 +583,10 @@ def test_mdanalysis_conversion_file_exists_and_loads_up_successfully(compression mdanalysis = Converter.create("MDAnalysis") mdanalysis.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() # remove offset files generated by mdanalysis os.remove(os.path.join(file_wd, "Data", ".md.xtc_offsets.lock")) From 2c2b563b553d7be0445b0613b48ec6088a2dc670 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 3 Dec 2024 15:32:09 +0000 Subject: [PATCH 45/82] Add tests for centre-of-mass trajectory with artificial atoms --- .../Tests/UnitTests/Analysis/test_dynamics.py | 20 ++++----- .../UnitTests/Analysis/test_scattering.py | 37 ++++++++++++----- .../UnitTests/Analysis/test_structure.py | 9 ++++- .../UnitTests/Analysis/test_thermodynamics.py | 38 ++++++++++++------ .../Tests/UnitTests/Data/com_trajectory.mdt | Bin 0 -> 113725 bytes 5 files changed, 71 insertions(+), 33 deletions(-) create mode 100644 MDANSE/Tests/UnitTests/Data/com_trajectory.mdt diff --git a/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py b/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py index ea71193886..646fce23cd 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py @@ -23,12 +23,12 @@ "Ar_mdmc_h5md.h5", ) - -@pytest.fixture(scope="module") -def trajectory(): - trajectory = HDFTrajectoryInputData(short_traj) - yield trajectory - +com_traj = os.path.join( + os.path.dirname(os.path.realpath(__file__)), + "..", + "Data", + "com_trajectory.mdt", +) @pytest.mark.parametrize( "interp_order, normalise", @@ -41,7 +41,7 @@ def trajectory(): (3, False), ], ) -def test_vacf(trajectory, interp_order, normalise): +def test_vacf(interp_order, normalise): temp_name = tempfile.mktemp() parameters = {} parameters["frames"] = (0, 10, 1, 5) @@ -60,7 +60,7 @@ def test_vacf(trajectory, interp_order, normalise): os.remove(temp_name + ".log") -def test_pps(trajectory): +def test_pps(): temp_name = tempfile.mktemp() parameters = {} parameters["frames"] = (0, 10, 1, 5) @@ -98,7 +98,7 @@ def parameters(): }, ) parameters["q_values"] = (0.0, 10.0, 0.1) - parameters["r_values"] = (0.0, 1.0, 0.01) + parameters["r_values"] = (0.0, 0.5, 0.01) parameters["per_axis"] = False parameters["reference_direction"] = (0, 0, 1) parameters["instrument_resolution"] = ("Gaussian", {"sigma": 1.0, "mu": 0.0}) @@ -112,7 +112,7 @@ def parameters(): total_list = [] -for tp in [short_traj, mdmc_traj]: +for tp in [short_traj, mdmc_traj, com_traj]: for jt in [ # "AngularCorrelation", # "GeneralAutoCorrelationFunction", diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py index 4c1f15609f..b26d37c00d 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py @@ -16,15 +16,16 @@ "short_trajectory_after_changes.mdt", ) - -@pytest.fixture(scope="module") -def trajectory(): - trajectory = HDFTrajectoryInputData(short_traj) - yield trajectory +com_traj = os.path.join( + os.path.dirname(os.path.realpath(__file__)), + "..", + "Data", + "com_trajectory.mdt", +) @pytest.fixture(scope="module") -def qvector_spherical_lattice(trajectory): +def qvector_spherical_lattice(): return ( "SphericalLatticeQVectors", {"seed": 0, "shells": (5.0, 36, 10.0), "n_vectors": 10, "width": 9.0}, @@ -75,6 +76,10 @@ def disf(): os.remove(temp_name + ".mda") +@pytest.mark.parametrize( + "trajectory", + [short_traj, com_traj], +) def test_dcsf(trajectory, qvector_spherical_lattice): temp_name = tempfile.mktemp() parameters = {} @@ -85,7 +90,7 @@ def test_dcsf(trajectory, qvector_spherical_lattice): parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO") parameters["q_vectors"] = qvector_spherical_lattice parameters["running_mode"] = ("single-core",) - parameters["trajectory"] = short_traj + parameters["trajectory"] = trajectory parameters["weights"] = "b_coherent" dcsf = IJob.create("DynamicCoherentStructureFactor") dcsf.run(parameters, status=True) @@ -119,6 +124,10 @@ def test_output_axis_preview(qvector_spherical_lattice): assert len(axes) == 3 # two configurators return valid arrays +@pytest.mark.parametrize( + "trajectory", + [short_traj, com_traj], +) def test_disf(trajectory, qvector_spherical_lattice): temp_name = tempfile.mktemp() parameters = {} @@ -129,7 +138,7 @@ def test_disf(trajectory, qvector_spherical_lattice): parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO") parameters["q_vectors"] = qvector_spherical_lattice parameters["running_mode"] = ("single-core",) - parameters["trajectory"] = short_traj + parameters["trajectory"] = trajectory parameters["weights"] = "b_incoherent2" disf = IJob.create("DynamicIncoherentStructureFactor") disf.run(parameters, status=True) @@ -144,6 +153,10 @@ def test_disf(trajectory, qvector_spherical_lattice): os.remove(temp_name + ".log") +@pytest.mark.parametrize( + "trajectory", + [short_traj, com_traj], +) def test_eisf(trajectory, qvector_spherical_lattice): temp_name = tempfile.mktemp() parameters = {} @@ -153,7 +166,7 @@ def test_eisf(trajectory, qvector_spherical_lattice): parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO") parameters["q_vectors"] = qvector_spherical_lattice parameters["running_mode"] = ("single-core",) - parameters["trajectory"] = short_traj + parameters["trajectory"] = trajectory parameters["weights"] = "b_incoherent" eisf = IJob.create("ElasticIncoherentStructureFactor") eisf.run(parameters, status=True) @@ -168,6 +181,10 @@ def test_eisf(trajectory, qvector_spherical_lattice): os.remove(temp_name + ".log") +@pytest.mark.parametrize( + "trajectory", + [short_traj, com_traj], +) def test_gdisf(trajectory): temp_name = tempfile.mktemp() parameters = {} @@ -178,7 +195,7 @@ def test_gdisf(trajectory): parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO") parameters["q_shells"] = (2.0, 12.2, 2.0) parameters["running_mode"] = ("single-core",) - parameters["trajectory"] = short_traj + parameters["trajectory"] = trajectory parameters["weights"] = "b_incoherent2" gdisf = IJob.create("GaussianDynamicIncoherentStructureFactor") gdisf.run(parameters, status=True) diff --git a/MDANSE/Tests/UnitTests/Analysis/test_structure.py b/MDANSE/Tests/UnitTests/Analysis/test_structure.py index 76f1bbd653..372ecc6272 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_structure.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_structure.py @@ -22,6 +22,13 @@ "Ar_mdmc_h5md.h5", ) +com_traj = os.path.join( + os.path.dirname(os.path.realpath(__file__)), + "..", + "Data", + "com_trajectory.mdt", +) + ################################################################ # Job parameters # @@ -58,7 +65,7 @@ def parameters(): total_list = [] -for tp in (short_traj, mdmc_traj): +for tp in (short_traj, mdmc_traj, com_traj): for jt in [ "RadiusOfGyration", "DensityProfile", diff --git a/MDANSE/Tests/UnitTests/Analysis/test_thermodynamics.py b/MDANSE/Tests/UnitTests/Analysis/test_thermodynamics.py index be5cbb00e5..734055a8c9 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_thermodynamics.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_thermodynamics.py @@ -17,16 +17,19 @@ "Data", "short_trajectory_after_changes.mdt", ) +com_traj = os.path.join( + os.path.dirname(os.path.realpath(__file__)), + "..", + "Data", + "com_trajectory.mdt", +) -@pytest.fixture(scope="module") -def trajectory(): - trajectory = HDFTrajectoryInputData(short_traj) - yield trajectory - - -@pytest.mark.parametrize("interp_order", [1, 2, 3]) -def test_temperature(trajectory, interp_order): +@pytest.mark.parametrize( + "trajectory_name,interp_order", + [(short_traj, 1), (short_traj, 3), (com_traj, 1), (com_traj, 3)], +) +def test_temperature(trajectory_name, interp_order): temp_name = tempfile.mktemp() parameters = {} parameters["frames"] = (0, 10, 1) @@ -44,8 +47,11 @@ def test_temperature(trajectory, interp_order): os.remove(temp_name + ".log") -@pytest.mark.parametrize("interp_order", [1, 2, 3]) -def test_temperature_nonzero(trajectory, interp_order): +@pytest.mark.parametrize( + "trajectory_name,interp_order", + [(short_traj, 1), (short_traj, 3), (com_traj, 1), (com_traj, 3)], +) +def test_temperature_nonzero(trajectory_name, interp_order): temp_name = tempfile.mktemp() parameters = {} parameters["frames"] = (0, 10, 1) @@ -62,8 +68,16 @@ def test_temperature_nonzero(trajectory, interp_order): assert np.all(temperature > 0.0) -@pytest.mark.parametrize("output_format", ["MDAFormat", "TextFormat"]) -def test_density(trajectory, output_format): +@pytest.mark.parametrize( + "trajectory_name,output_format", + [ + (short_traj, "MDAFormat"), + (com_traj, "MDAFormat"), + (short_traj, "TextFormat"), + (com_traj, "TextFormat"), + ], +) +def test_density(trajectory_name, output_format): temp_name = tempfile.mktemp() parameters = {} parameters["frames"] = (0, 10, 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556c956e4af14a796aad934244c37721a67935f9 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 4 Dec 2024 10:36:55 +0000 Subject: [PATCH 46/82] Delete obsolete files --- MDANSE/Extensions/.gitignore | 6 - MDANSE/Extensions/xtc/include/ms_stdint.h | 259 -- MDANSE/Extensions/xtc/include/trr_header.h | 30 - MDANSE/Extensions/xtc/include/xdr_seek.h | 17 - MDANSE/Extensions/xtc/include/xdrfile.h | 631 ----- MDANSE/Extensions/xtc/include/xdrfile_trr.h | 61 - MDANSE/Extensions/xtc/include/xdrfile_xtc.h | 61 - MDANSE/Extensions/xtc/src/README | 17 - MDANSE/Extensions/xtc/src/xdr_seek.c | 55 - MDANSE/Extensions/xtc/src/xdrfile.c | 2634 ------------------- MDANSE/Extensions/xtc/src/xdrfile_trr.c | 532 ---- MDANSE/Extensions/xtc/src/xdrfile_xtc.c | 164 -- MDANSE/Extensions/xtc/trr.pyx | 774 ------ MDANSE/Extensions/xtc/trrlib.pxd | 30 - MDANSE/Extensions/xtc/xdrlib.pxd | 25 - MDANSE/Extensions/xtc/xtc.pyx | 706 ----- MDANSE/setup.py | 260 -- 17 files changed, 6262 deletions(-) delete mode 100644 MDANSE/Extensions/.gitignore delete mode 100644 MDANSE/Extensions/xtc/include/ms_stdint.h delete mode 100644 MDANSE/Extensions/xtc/include/trr_header.h delete mode 100644 MDANSE/Extensions/xtc/include/xdr_seek.h delete mode 100644 MDANSE/Extensions/xtc/include/xdrfile.h delete mode 100644 MDANSE/Extensions/xtc/include/xdrfile_trr.h delete mode 100644 MDANSE/Extensions/xtc/include/xdrfile_xtc.h delete mode 100644 MDANSE/Extensions/xtc/src/README delete mode 100644 MDANSE/Extensions/xtc/src/xdr_seek.c delete mode 100644 MDANSE/Extensions/xtc/src/xdrfile.c delete mode 100644 MDANSE/Extensions/xtc/src/xdrfile_trr.c delete mode 100644 MDANSE/Extensions/xtc/src/xdrfile_xtc.c delete mode 100644 MDANSE/Extensions/xtc/trr.pyx delete mode 100644 MDANSE/Extensions/xtc/trrlib.pxd delete mode 100644 MDANSE/Extensions/xtc/xdrlib.pxd delete mode 100644 MDANSE/Extensions/xtc/xtc.pyx delete mode 100644 MDANSE/setup.py diff --git a/MDANSE/Extensions/.gitignore b/MDANSE/Extensions/.gitignore deleted file mode 100644 index d5419cf253..0000000000 --- a/MDANSE/Extensions/.gitignore +++ /dev/null @@ -1,6 +0,0 @@ -/*.c -/*.cpp -/*.html -/xtc/xtc.c -/xtc/trr.c -/xtc/*.html \ No newline at end of file diff --git a/MDANSE/Extensions/xtc/include/ms_stdint.h b/MDANSE/Extensions/xtc/include/ms_stdint.h deleted file mode 100644 index cb2acd9384..0000000000 --- a/MDANSE/Extensions/xtc/include/ms_stdint.h +++ /dev/null @@ -1,259 +0,0 @@ -// ISO C9x compliant stdint.h for Microsoft Visual Studio -// Based on ISO/IEC 9899:TC2 Committee draft (May 6, 2005) WG14/N1124 -// -// Copyright (c) 2006-2013 Alexander Chemeris -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are met: -// -// 1. Redistributions of source code must retain the above copyright notice, -// this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the product nor the names of its contributors may -// be used to endorse or promote products derived from this software -// without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY THE AUTHOR ``AS IS'' AND ANY EXPRESS OR IMPLIED -// WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF -// MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO -// EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, -// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; -// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, -// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR -// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF -// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -/////////////////////////////////////////////////////////////////////////////// - -#ifndef _MSC_VER // [ -#error "Use this header only with Microsoft Visual C++ compilers!" -#endif // _MSC_VER ] - -#ifndef _MSC_STDINT_H_ // [ -#define _MSC_STDINT_H_ - -#if _MSC_VER > 1000 -#pragma once -#endif - -#if _MSC_VER >= 1600 // [ -#include -#else // ] _MSC_VER >= 1600 [ - -#include - -// For Visual Studio 6 in C++ mode and for many Visual Studio versions when -// compiling for ARM we should wrap include with 'extern "C++" {}' -// or compiler give many errors like this: -// error C2733: second C linkage of overloaded function 'wmemchr' not allowed -#ifdef __cplusplus -extern "C" { -#endif -# include -#ifdef __cplusplus -} -#endif - -// Define _W64 macros to mark types changing their size, like intptr_t. -#ifndef _W64 -# if !defined(__midl) && (defined(_X86_) || defined(_M_IX86)) && _MSC_VER >= 1300 -# define _W64 __w64 -# else -# define _W64 -# endif -#endif - - -// 7.18.1 Integer types - -// 7.18.1.1 Exact-width integer types - -// Visual Studio 6 and Embedded Visual C++ 4 doesn't -// realize that, e.g. char has the same size as __int8 -// so we give up on __intX for them. -#if (_MSC_VER < 1300) - typedef signed char int8_t; - typedef signed short int16_t; - typedef signed int int32_t; - typedef unsigned char uint8_t; - typedef unsigned short uint16_t; - typedef unsigned int uint32_t; -#else - typedef signed __int8 int8_t; - typedef signed __int16 int16_t; - typedef signed __int32 int32_t; - typedef unsigned __int8 uint8_t; - typedef unsigned __int16 uint16_t; - typedef unsigned __int32 uint32_t; -#endif -typedef signed __int64 int64_t; -typedef unsigned __int64 uint64_t; - - -// 7.18.1.2 Minimum-width integer types -typedef int8_t int_least8_t; -typedef int16_t int_least16_t; -typedef int32_t int_least32_t; -typedef int64_t int_least64_t; -typedef uint8_t uint_least8_t; -typedef uint16_t uint_least16_t; -typedef uint32_t uint_least32_t; -typedef uint64_t uint_least64_t; - -// 7.18.1.3 Fastest minimum-width integer types -typedef int8_t int_fast8_t; -typedef int16_t int_fast16_t; -typedef int32_t int_fast32_t; -typedef int64_t int_fast64_t; -typedef uint8_t uint_fast8_t; -typedef uint16_t uint_fast16_t; -typedef uint32_t uint_fast32_t; -typedef uint64_t uint_fast64_t; - -// 7.18.1.4 Integer types capable of holding object pointers -#ifdef _WIN64 // [ - typedef signed __int64 intptr_t; - typedef unsigned __int64 uintptr_t; -#else // _WIN64 ][ - typedef _W64 signed int intptr_t; - typedef _W64 unsigned int uintptr_t; -#endif // _WIN64 ] - -// 7.18.1.5 Greatest-width integer types -typedef int64_t intmax_t; -typedef uint64_t uintmax_t; - - -// 7.18.2 Limits of specified-width integer types - -#if !defined(__cplusplus) || defined(__STDC_LIMIT_MACROS) // [ See footnote 220 at page 257 and footnote 221 at page 259 - -// 7.18.2.1 Limits of exact-width integer types -#define INT8_MIN ((int8_t)_I8_MIN) -#define INT8_MAX _I8_MAX -#define INT16_MIN ((int16_t)_I16_MIN) -#define INT16_MAX _I16_MAX -#define INT32_MIN ((int32_t)_I32_MIN) -#define INT32_MAX _I32_MAX -#define INT64_MIN ((int64_t)_I64_MIN) -#define INT64_MAX _I64_MAX -#define UINT8_MAX _UI8_MAX -#define UINT16_MAX _UI16_MAX -#define UINT32_MAX _UI32_MAX -#define UINT64_MAX _UI64_MAX - -// 7.18.2.2 Limits of minimum-width integer types -#define INT_LEAST8_MIN INT8_MIN -#define INT_LEAST8_MAX INT8_MAX -#define INT_LEAST16_MIN INT16_MIN -#define INT_LEAST16_MAX INT16_MAX -#define INT_LEAST32_MIN INT32_MIN -#define INT_LEAST32_MAX INT32_MAX -#define INT_LEAST64_MIN INT64_MIN -#define INT_LEAST64_MAX INT64_MAX -#define UINT_LEAST8_MAX UINT8_MAX -#define UINT_LEAST16_MAX UINT16_MAX -#define UINT_LEAST32_MAX UINT32_MAX -#define UINT_LEAST64_MAX UINT64_MAX - -// 7.18.2.3 Limits of fastest minimum-width integer types -#define INT_FAST8_MIN INT8_MIN -#define INT_FAST8_MAX INT8_MAX -#define INT_FAST16_MIN INT16_MIN -#define INT_FAST16_MAX INT16_MAX -#define INT_FAST32_MIN INT32_MIN -#define INT_FAST32_MAX INT32_MAX -#define INT_FAST64_MIN INT64_MIN -#define INT_FAST64_MAX INT64_MAX -#define UINT_FAST8_MAX UINT8_MAX -#define UINT_FAST16_MAX UINT16_MAX -#define UINT_FAST32_MAX UINT32_MAX -#define UINT_FAST64_MAX UINT64_MAX - -// 7.18.2.4 Limits of integer types capable of holding object pointers -#ifdef _WIN64 // [ -# define INTPTR_MIN INT64_MIN -# define INTPTR_MAX INT64_MAX -# define UINTPTR_MAX UINT64_MAX -#else // _WIN64 ][ -# define INTPTR_MIN INT32_MIN -# define INTPTR_MAX INT32_MAX -# define UINTPTR_MAX UINT32_MAX -#endif // _WIN64 ] - -// 7.18.2.5 Limits of greatest-width integer types -#define INTMAX_MIN INT64_MIN -#define INTMAX_MAX INT64_MAX -#define UINTMAX_MAX UINT64_MAX - -// 7.18.3 Limits of other integer types - -#ifdef _WIN64 // [ -# define PTRDIFF_MIN _I64_MIN -# define PTRDIFF_MAX _I64_MAX -#else // _WIN64 ][ -# define PTRDIFF_MIN _I32_MIN -# define PTRDIFF_MAX _I32_MAX -#endif // _WIN64 ] - -#define SIG_ATOMIC_MIN INT_MIN -#define SIG_ATOMIC_MAX INT_MAX - -#ifndef SIZE_MAX // [ -# ifdef _WIN64 // [ -# define SIZE_MAX _UI64_MAX -# else // _WIN64 ][ -# define SIZE_MAX _UI32_MAX -# endif // _WIN64 ] -#endif // SIZE_MAX ] - -// WCHAR_MIN and WCHAR_MAX are also defined in -#ifndef WCHAR_MIN // [ -# define WCHAR_MIN 0 -#endif // WCHAR_MIN ] -#ifndef WCHAR_MAX // [ -# define WCHAR_MAX _UI16_MAX -#endif // WCHAR_MAX ] - -#define WINT_MIN 0 -#define WINT_MAX _UI16_MAX - -#endif // __STDC_LIMIT_MACROS ] - - -// 7.18.4 Limits of other integer types - -#if !defined(__cplusplus) || defined(__STDC_CONSTANT_MACROS) // [ See footnote 224 at page 260 - -// 7.18.4.1 Macros for minimum-width integer constants - -#define INT8_C(val) val##i8 -#define INT16_C(val) val##i16 -#define INT32_C(val) val##i32 -#define INT64_C(val) val##i64 - -#define UINT8_C(val) val##ui8 -#define UINT16_C(val) val##ui16 -#define UINT32_C(val) val##ui32 -#define UINT64_C(val) val##ui64 - -// 7.18.4.2 Macros for greatest-width integer constants -// These #ifndef's are needed to prevent collisions with . -// Check out Issue 9 for the details. -#ifndef INTMAX_C // [ -# define INTMAX_C INT64_C -#endif // INTMAX_C ] -#ifndef UINTMAX_C // [ -# define UINTMAX_C UINT64_C -#endif // UINTMAX_C ] - -#endif // __STDC_CONSTANT_MACROS ] - -#endif // _MSC_VER >= 1600 ] - -#endif // _MSC_STDINT_H_ ] diff --git a/MDANSE/Extensions/xtc/include/trr_header.h b/MDANSE/Extensions/xtc/include/trr_header.h deleted file mode 100644 index d482821f40..0000000000 --- a/MDANSE/Extensions/xtc/include/trr_header.h +++ /dev/null @@ -1,30 +0,0 @@ -#ifndef _trr_header_h_ -#define _trr_header_h_ - -typedef struct /* This struct describes the order and the */ -/* sizes of the structs in a trjfile, sizes are given in bytes. */ -{ - int bDouble; /* Double precision? */ - int ir_size; /* Backward compatibility */ - int e_size; /* Backward compatibility */ - int box_size; /* Non zero if a box is present */ - int vir_size; /* Backward compatibility */ - int pres_size; /* Backward compatibility */ - int top_size; /* Backward compatibility */ - int sym_size; /* Backward compatibility */ - int x_size; /* Non zero if coordinates are present */ - int v_size; /* Non zero if velocities are present */ - int f_size; /* Non zero if forces are present */ - - int natoms; /* The total number of atoms */ - int step; /* Current step number */ - int nre; /* Backward compatibility */ - float tf; /* Current time */ - float lambdaf; /* Current value of lambda */ - double td; /* Current time */ - double lambdad; /* Current value of lambda */ -} t_trnheader; - -int do_trnheader(XDRFILE *xd, char bRead, t_trnheader *sh); - -#endif diff --git a/MDANSE/Extensions/xtc/include/xdr_seek.h b/MDANSE/Extensions/xtc/include/xdr_seek.h deleted file mode 100644 index 9bc7313929..0000000000 --- a/MDANSE/Extensions/xtc/include/xdr_seek.h +++ /dev/null @@ -1,17 +0,0 @@ -#ifndef _xdr_seek_h -#define _xdr_seek_h - -// for int64_t on older M$ Visual Studio -#if _MSC_VER && _MSVC_VER < 1600 && !__INTEL_COMPILER - #include "ms_stdint.h" -#else - #include -#endif - -#include "xdrfile.h" - -int64_t xdr_tell(XDRFILE *xd); -int xdr_seek(XDRFILE *xd, int64_t pos, int whence); -int xdr_flush(XDRFILE* xd); - -#endif diff --git a/MDANSE/Extensions/xtc/include/xdrfile.h b/MDANSE/Extensions/xtc/include/xdrfile.h deleted file mode 100644 index f86cda1d44..0000000000 --- a/MDANSE/Extensions/xtc/include/xdrfile.h +++ /dev/null @@ -1,631 +0,0 @@ - /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- - * - * $Id$ - * - * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel - * All rights reserved. - * - * Redistribution and use in source and binary forms, with or without - * modification, are permitted provided that the following conditions are met: - * - * 1. Redistributions of source code must retain the above copyright notice, this - * list of conditions and the following disclaimer. - * - * 2. Redistributions in binary form must reproduce the above copyright notice, - * this list of conditions and the following disclaimer in the documentation - * and/or other materials provided with the distribution. - * - * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" - * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE - * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE - * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL - * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR - * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER - * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, - * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE - * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. - */ - -/*! \file xdrfile.h - * \brief Interface to read/write portabile binary files using XDR. - * - * This file provides an interface to read & write portably binary files, - * using XDR - the external data representation standard defined in RFC 1014. - * - * There are several advantages to the XDR approach: - * - * -# It is portable. And not just portable between big/small integer endian, - * but truly portable if you have system XDR routines. For example: - * - It doesn't matter if the character representation is ASCII or EBCDIC. - * - Some systems are small endian but use big endian order of the two - * dword in a double precision floating-point variable. The system XDR - * libraries will read/write this correctly. - * - Some systems (VAX...) don't use IEEE floating point. Their system - * XDR libraries will convert to/from this automatically. - * -# XDR libraries are required for NFS and lots of other network functions. - * This means there isn't a single Unix-like system that doesn't have them. - * -# There is NO extra metadata whatsoever, and we write plain XDR files. - * If you write a float, it will take exactly 4 bytes in the file. - * (All basic datatypes are 4 bytes, double fp 8 bytes). - * -# You can read/write the files by calling the system XDR routines directly - * too - you don't have to use the routines defined in this file. - * -# It is no problem if your system doesn't have XDR libraries (MS Windows). - * We have written our own versions of the necessary routines that work if - * your system uses ASCII for strings and IEEE floating-point. All types - * of byte and dword endian for integer and floating-point are supported. - * -# You can use these routines for any type of data, but since we designed - * them for Gromacs we also provide a special routine to write coordinates - * with (adjustable) lossy compression. The default precision will give you - * three decimals guaranteed accuracy, and reduces the filesize to 1/10th - * of normal binary data. - * - * We do not support getting or setting positions in XDR files, since it can - * break in horrible ways for large (64-bit) files, resulting in silent data - * corruption. Note that it works great to open/read/write 64-bit files if - * your system supports it; it is just the random access we cannot trust! - * - * We also provide wrapper routines so this module can be used from FORTRAN - - * see the file xdrfile_fortran.txt in the Gromacs distribution for - * documentation on the FORTRAN interface! - */ - -#ifndef _XDRFILE_H_ -#define _XDRFILE_H_ - - -#ifdef __cplusplus -extern "C" -{ -#endif - - /*! \brief Abstract datatype for an portable binary file handle - * - * This datatype essentially works just like the standard FILE type in C. - * The actual contents is hidden in the implementation, so you can only - * define pointers to it, for use with the xdrfile routines. - * - * If you \a really need to see the definition it is in xdrfile.c, but you - * cannot access elements of the structure outside that file. - * - * \warning The implementation is completely different from the C standard - * library FILE, so don't even think about using an XDRFILE pointer as an - * argument to a routine that needs a standard FILE pointer. - */ - typedef struct XDRFILE XDRFILE; - - enum { exdrOK, exdrHEADER, exdrSTRING, exdrDOUBLE, - exdrINT, exdrFLOAT, exdrUINT, exdr3DX, exdrCLOSE, exdrMAGIC, - exdrNOMEM, exdrENDOFFILE, exdrFILENOTFOUND, exdrNR }; - - extern char *exdr_message[exdrNR]; - -#define DIM 3 - typedef float matrix[DIM][DIM]; - typedef float rvec[DIM]; - typedef int mybool; - - - /*! \brief Open a portable binary file, just like fopen() - * - * Use this routine much like calls to the standard library function - * fopen(). The only difference is that the returned pointer should only - * be used with routines defined in this header. - * - * \param path Full or relative path (including name) of the file - * \param mode "r" for reading, "w" for writing, "a" for append. - * - * \return Pointer to abstract xdr file datatype, or NULL if an error occurs. - * - */ - XDRFILE * - xdrfile_open (const char * path, - const char * mode); - - - /*! \brief Close a previously opened portable binary file, just like fclose() - * - * Use this routine much like calls to the standard library function - * fopen(). The only difference is that it is used for an XDRFILE handle - * instead of a FILE handle. - * - * \param xfp Pointer to an abstract XDRFILE datatype - * - * \return 0 on success, non-zero on error. - */ - int - xdrfile_close (XDRFILE * xfp); - - - - - /*! \brief Read one or more \a char type variable(s) - * - * \param ptr Pointer to memory where data should be written - * \param ndata Number of characters to read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of characters read - */ - int - xdrfile_read_char(char * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Write one or more \a characters type variable(s) - * - * \param ptr Pointer to memory where data should be read - * \param ndata Number of characters to write. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of characters written - */ - int - xdrfile_write_char(char * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Read one or more \a unsigned \a char type variable(s) - * - * \param ptr Pointer to memory where data should be written - * \param ndata Number of unsigned characters to read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of unsigned characters read - */ - int - xdrfile_read_uchar(unsigned char * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Write one or more \a unsigned \a characters type variable(s) - * - * \param ptr Pointer to memory where data should be read - * \param ndata Number of unsigned characters to write. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of unsigned characters written - */ - int - xdrfile_write_uchar(unsigned char * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Read one or more \a short type variable(s) - * - * \param ptr Pointer to memory where data should be written - * \param ndata Number of shorts to read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of shorts read - */ - int - xdrfile_read_short(short * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Write one or more \a short type variable(s) - * - * \param ptr Pointer to memory where data should be read - * \param ndata Number of shorts to write. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of shorts written - */ - int - xdrfile_write_short(short * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Read one or more \a unsigned \a short type variable(s) - * - * \param ptr Pointer to memory where data should be written - * \param ndata Number of unsigned shorts to read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of unsigned shorts read - */ - int - xdrfile_read_ushort(unsigned short * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Write one or more \a unsigned \a short type variable(s) - * - * \param ptr Pointer to memory where data should be read - * \param ndata Number of unsigned shorts to write. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of unsigned shorts written - */ - int - xdrfile_write_ushort(unsigned short * ptr, - int ndata, - XDRFILE * xfp); - - - /*! \brief Read one or more \a integer type variable(s) - * - * \param ptr Pointer to memory where data should be written - * \param ndata Number of integers to read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of integers read - * - * The integer data type is assumed to be less than or equal to 32 bits. - * - * We do not provide any routines for reading/writing 64-bit integers, since - * - Not all XDR implementations support it - * - Not all machines have 64-bit integers - * - * Split your 64-bit data into two 32-bit integers for portability! - */ - int - xdrfile_read_int(int * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Write one or more \a integer type variable(s) - * - * \param ptr Pointer to memory where data should be read - * \param ndata Number of integers to write. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of integers written - * - * The integer data type is assumed to be less than or equal to 32 bits. - * - * We do not provide any routines for reading/writing 64-bit integers, since - * - Not all XDR implementations support it - * - Not all machines have 64-bit integers - * - * Split your 64-bit data into two 32-bit integers for portability! - */ - int - xdrfile_write_int(int * ptr, - int ndata, - XDRFILE * xfp); - - /*! \brief Read one or more \a unsigned \a integers type variable(s) - * - * \param ptr Pointer to memory where data should be written - * \param ndata Number of unsigned integers to read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of unsigned integers read - * - * The integer data type is assumed to be less than or equal to 32 bits. - * - * We do not provide any routines for reading/writing 64-bit integers, since - * - Not all XDR implementations support it - * - Not all machines have 64-bit integers - * - * Split your 64-bit data into two 32-bit integers for portability! - */ - int - xdrfile_read_uint(unsigned int * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Write one or more \a unsigned \a integer type variable(s) - * - * \param ptr Pointer to memory where data should be read - * \param ndata Number of unsigned integers to write. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of unsigned integers written - * - * The integer data type is assumed to be less than or equal to 32 bits. - * - * We do not provide any routines for reading/writing 64-bit integers, since - * - Not all XDR implementations support it - * - Not all machines have 64-bit integers - * - * Split your 64-bit data into two 32-bit integers for portability! - */ - int - xdrfile_write_uint(unsigned int * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Read one or more \a float type variable(s) - * - * \param ptr Pointer to memory where data should be written - * \param ndata Number of floats to read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of floats read - */ - int - xdrfile_read_float(float * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Write one or more \a float type variable(s) - * - * \param ptr Pointer to memory where data should be read - * \param ndata Number of floats to write. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of floats written - */ - int - xdrfile_write_float(float * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Read one or more \a double type variable(s) - * - * \param ptr Pointer to memory where data should be written - * \param ndata Number of doubles to read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of doubles read - */ - int - xdrfile_read_double(double * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Write one or more \a double type variable(s) - * - * \param ptr Pointer to memory where data should be read - * \param ndata Number of double to write. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of doubles written - */ - int - xdrfile_write_double(double * ptr, - int ndata, - XDRFILE * xfp); - - - - /*! \brief Read a string (array of characters) - * - * \param ptr Pointer to memory where data should be written - * \param maxlen Maximum length of string. If no end-of-string is encountered, - * one byte less than this is read and end-of-string appended. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of characters read, including end-of-string - */ - int - xdrfile_read_string(char * ptr, - int maxlen, - XDRFILE * xfp); - - - - /*! \brief Write a string (array of characters) - * - * \param ptr Pointer to memory where data should be read - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of characters written, including end-of-string - */ - int - xdrfile_write_string(char * ptr, - XDRFILE * xfp); - - - - /*! \brief Read raw bytes from file (unknown datatype) - * - * \param ptr Pointer to memory where data should be written - * \param nbytes Number of bytes to read. No conversion whatsoever is done. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of bytes read from file - */ - int - xdrfile_read_opaque(char * ptr, - int nbytes, - XDRFILE * xfp); - - - - - /*! \brief Write raw bytes to file (unknown datatype) - * - * \param ptr Pointer to memory where data should be read - * \param nbytes Number of bytes to write. No conversion whatsoever is done. - * \param xfp Handle to portable binary file, created with xdrfile_open() - * - * \return Number of bytes written to file - */ - int - xdrfile_write_opaque(char * ptr, - int nbytes, - XDRFILE * xfp); - - - - - - - /*! \brief Compress coordiates in a float array to XDR file - * - * This routine will perform \a lossy compression on the three-dimensional - * coordinate data data specified and store it in the XDR file. - * - * The lossy part of the compression consists of multiplying each - * coordinate with the precision argument and then rounding to integers. - * We suggest a default value of 1000.0, which means you are guaranteed - * three decimals of accuracy. The only limitation is that scaled coordinates - * must still fit in an integer variable, so if the precision is 1000.0 the - * coordinate magnitudes must be less than +-2e6. - * - * \param ptr Pointer to coordinates to compress (length 3*ncoord) - * \param ncoord Number of coordinate triplets in data - * \param precision Scaling factor for lossy compression. If it is <=0, - * the default value of 1000.0 is used. - * \param xfp Handle to portably binary file - * - * \return Number of coordinate triplets written. - * IMPORTANT: Check that this is equal to ncoord - if it is - * negative, an error occured. This should not happen with - * normal data, but if your coordinates are NaN or very - * large (>1e6) it is not possible to use the compression. - * - * \warning The compression algorithm is not part of the XDR standard, - * and very complicated, so you will need this xdrfile module - * to read it later. - */ - int - xdrfile_compress_coord_float(float * ptr, - int ncoord, - float precision, - XDRFILE * xfp); - - - - - /*! \brief Decompress coordiates from XDR file to array of floats - * - * This routine will decompress three-dimensional coordinate data previously - * stored in an XDR file and store it in the specified array of floats. - * - * The precision used during the earlier compression is read from the file - * and returned - you cannot adjust the accuracy at this stage. - * - * \param ptr Pointer to coordinates to compress (length>= 3*ncoord) - * \param ncoord Max number of coordinate triplets to read on input, actual - * number of coordinate triplets read on return. If this - * is smaller than the number of coordinates in the frame an - * error will occur. - * \param precision The precision used in the previous compression will be - * written to this variable on return. - * \param xfp Handle to portably binary file - * - * \return Number of coordinate triplets read. If this is negative, - * an error occured. - * - * \warning Since we cannot count on being able to set/get the - * position of large files (>2Gb), it is not possible to - * recover from errors by re-reading the frame if the - * storage area you provided was too small. To avoid this - * from happening, we recommend that you store the number of - * coordinates triplet as an integer either in a header or - * just before the compressed coordinate data, so you can - * read it first and allocated enough memory. - */ - int - xdrfile_decompress_coord_float(float * ptr, - int * ncoord, - float * precision, - XDRFILE * xfp); - - - - - /*! \brief Compress coordiates in a double array to XDR file - * - * This routine will perform \a lossy compression on the three-dimensional - * coordinate data data specified and store it in the XDR file. Double will - * NOT give you any extra precision since the coordinates are compressed. This - * routine just avoids allocating a temporary array of floats. - * - * The lossy part of the compression consists of multiplying each - * coordinate with the precision argument and then rounding to integers. - * We suggest a default value of 1000.0, which means you are guaranteed - * three decimals of accuracy. The only limitation is that scaled coordinates - * must still fit in an integer variable, so if the precision is 1000.0 the - * coordinate magnitudes must be less than +-2e6. - * - * \param ptr Pointer to coordinates to compress (length 3*ncoord) - * \param ncoord Number of coordinate triplets in data - * \param precision Scaling factor for lossy compression. If it is <=0, the - * default value of 1000.0 is used. - * \param xfp Handle to portably binary file - * - * \return Number of coordinate triplets written. - * IMPORTANT: Check that this is equal to ncoord - if it is - * negative, an error occured. This should not happen with - * normal data, but if your coordinates are NaN or very - * large (>1e6) it is not possible to use the compression. - * - * \warning The compression algorithm is not part of the XDR standard, - * and very complicated, so you will need this xdrfile module - * to read it later. - */ - int - xdrfile_compress_coord_double(double * ptr, - int ncoord, - double precision, - XDRFILE * xfp); - - - - - /*! \brief Decompress coordiates from XDR file to array of doubles - * - * This routine will decompress three-dimensional coordinate data previously - * stored in an XDR file and store it in the specified array of doubles. - * Double will NOT give you any extra precision since the coordinates are - * compressed. This routine just avoids allocating a temporary array of floats. - * - * The precision used during the earlier compression is read from the file - * and returned - you cannot adjust the accuracy at this stage. - * - * \param ptr Pointer to coordinates to compress (length>= 3*ncoord) - * \param ncoord Max number of coordinate triplets to read on input, actual - * number of coordinate triplets read on return. If this - * is smaller than the number of coordinates in the frame an - * error will occur. - * \param precision The precision used in the previous compression will be - * written to this variable on return. - * \param xfp Handle to portably binary file - * - * \return Number of coordinate triplets read. If this is negative, - * an error occured. - * - * \warning Since we cannot count on being able to set/get the - * position of large files (>2Gb), it is not possible to - * recover from errors by re-reading the frame if the - * storage area you provided was too small. To avoid this - * from happening, we recommend that you store the number of - * coordinates triplet as an integer either in a header or - * just before the compressed coordinate data, so you can - * read it first and allocated enough memory. - */ - int - xdrfile_decompress_coord_double(double * ptr, - int * ncoord, - double * precision, - XDRFILE * xfp); - - - -#ifdef __cplusplus -} -#endif - -#endif /* _XDRFILE_H_ */ diff --git a/MDANSE/Extensions/xtc/include/xdrfile_trr.h b/MDANSE/Extensions/xtc/include/xdrfile_trr.h deleted file mode 100644 index 9d97785e47..0000000000 --- a/MDANSE/Extensions/xtc/include/xdrfile_trr.h +++ /dev/null @@ -1,61 +0,0 @@ - /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- - * - * $Id$ - * - * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel - * All rights reserved. - * - * Redistribution and use in source and binary forms, with or without - * modification, are permitted provided that the following conditions are met: - * - * 1. Redistributions of source code must retain the above copyright notice, this - * list of conditions and the following disclaimer. - * - * 2. Redistributions in binary form must reproduce the above copyright notice, - * this list of conditions and the following disclaimer in the documentation - * and/or other materials provided with the distribution. - * - * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" - * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE - * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE - * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL - * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR - * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER - * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, - * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE - * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. - */ - -#ifndef _xdrfile_trr_h -#define _xdrfile_trr_h - -#ifdef __cplusplus -extern "C" { -#endif - -#include "xdrfile.h" - - /* All functions return exdrOK if successful. - * (error codes defined in xdrfile.h). - */ - - /* This function returns the number of atoms in the xtc file in *natoms */ - extern int read_trr_natoms(char *fn,int *natoms); - extern int read_trr_nframes(char* fn, unsigned long *nframes); - - /* Read one frame of an open xtc file. If either of x,v,f,box are - NULL the arrays will be read from the file but not used. */ - extern int read_trr(XDRFILE *xd,int natoms,int *step,float *t,float *lambda, - matrix box,rvec *x,rvec *v,rvec *f); - - /* Write a frame to xtc file */ - extern int write_trr(XDRFILE *xd,int natoms,int step,float t,float lambda, - matrix box,rvec *x,rvec *v,rvec *f); - - -#ifdef __cplusplus -} -#endif - -#endif diff --git a/MDANSE/Extensions/xtc/include/xdrfile_xtc.h b/MDANSE/Extensions/xtc/include/xdrfile_xtc.h deleted file mode 100644 index 7dd4a7dcb2..0000000000 --- a/MDANSE/Extensions/xtc/include/xdrfile_xtc.h +++ /dev/null @@ -1,61 +0,0 @@ - /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- - * - * $Id$ - * - * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel - * All rights reserved. - * - * Redistribution and use in source and binary forms, with or without - * modification, are permitted provided that the following conditions are met: - * - * 1. Redistributions of source code must retain the above copyright notice, this - * list of conditions and the following disclaimer. - * - * 2. Redistributions in binary form must reproduce the above copyright notice, - * this list of conditions and the following disclaimer in the documentation - * and/or other materials provided with the distribution. - * - * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" - * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE - * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE - * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL - * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR - * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER - * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, - * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE - * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. - */ - -#ifndef _xdrfile_xtc_h -#define _xdrfile_xtc_h - -#ifdef __cplusplus -extern "C" { -#endif - -#include "xdrfile.h" - - /* All functions return exdrOK if succesfull. - * (error codes defined in xdrfile.h). - */ - - /* This function returns the number of atoms in the xtc file in *natoms */ - extern int read_xtc_natoms(char *fn,int *natoms); - - int read_xtc_nframes(char* fn, unsigned long *nframes); - - /* Read one frame of an open xtc file */ - extern int read_xtc(XDRFILE *xd,int natoms,int *step,float *time, - matrix box,rvec *x,float *prec); - - /* Write a frame to xtc file */ - extern int write_xtc(XDRFILE *xd, - int natoms,int step,float time, - matrix box,rvec *x,float prec); - -#ifdef __cplusplus -} -#endif - -#endif diff --git a/MDANSE/Extensions/xtc/src/README b/MDANSE/Extensions/xtc/src/README deleted file mode 100644 index 1083c8e6dc..0000000000 --- a/MDANSE/Extensions/xtc/src/README +++ /dev/null @@ -1,17 +0,0 @@ -Low-level C libraries for manipulating GROMACS XTC and TRR files. This code -is derived from xdrfile-1.1.4, available at - -http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library -ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.4.tar.gz - -These files are licensed under a BSD 2-clause license, and copyright -Erik Lindahl, David van der Spoel, Robert T. McGibbon. - -Changes from upsteam's xdrfile-1.1.4 include: - - More descriptive error strings printed inside xdrfile.c - - Fix for a segfault on malformed xtc files inside xdrfile_decompress_coord_float (https://github.com/mdtraj/mdtraj/pull/607, https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-developers/2014-September/007942.html) - - Addition of read_xtc_nframes function in xdrfile_xtc.c - - Addition of read_trr_nframes function in xdrfile_trr.c - - Bugfix in do_trnheader to return the appropriate error code when reading magic, and properly check the value of the magic in xdrfile_trr.c - - Bugfix of float exception (divide by zero) in xdrfile.c, see https://github.com/SimTk/mdtraj/issues/616 - - Implemented efficient seeking pattern inspired by xdrlib2 (part of MDAnalysis) diff --git a/MDANSE/Extensions/xtc/src/xdr_seek.c b/MDANSE/Extensions/xtc/src/xdr_seek.c deleted file mode 100644 index 51768d8299..0000000000 --- a/MDANSE/Extensions/xtc/src/xdr_seek.c +++ /dev/null @@ -1,55 +0,0 @@ -/* 64 bit fileseek operations */ -#define _FILE_OFFSETS_BITS 64 -#include "xdr_seek.h" -#include - -/// copied from xtcfile.c (version 1.1.4) -struct XDRFILE -{ - FILE * fp; /**< pointer to standard C library file handle */ - void * /*this used to be (XDR*) */ xdr; /**< pointer to corresponding XDR handle */ - char mode; /**< r=read, w=write, a=append */ - int * buf1; /**< Buffer for internal use */ - int buf1size; /**< Current allocated length of buf1 */ - int * buf2; /**< Buffer for internal use */ - int buf2size; /**< Current allocated length of buf2 */ -}; -//// end of copied - -int64_t xdr_tell(XDRFILE *xd) -{ - FILE* fptr = xd->fp; - -#ifndef _WIN32 - // use posix 64 bit ftell version - return ftello(fptr); -#elif defined(_MSVC_VER) && !__INTEL_COMPILER - return _ftelli64(fptr); -#else - return ftell(fptr); -#endif -} - -int xdr_seek(XDRFILE *xd, int64_t pos, int whence) -{ - int result = 1; - FILE* fptr = xd->fp; - -#ifndef _WIN32 - // use posix 64 bit ftell version - result = fseeko(fptr, pos, whence) < 0 ? exdrNR : exdrOK; -#elif _MSVC_VER && !__INTEL_COMPILER - result = _fseeki64(fptr, pos, whence) < 0 ? exdrNR : exdrOK; -#else - result = fseek(fptr, pos, whence) < 0 ? exdrNR : exdrOK; -#endif - if (result != exdrOK) - return result; - - return exdrOK; -} - -int xdr_flush(XDRFILE* xdr) -{ - return fflush(xdr->fp); -} diff --git a/MDANSE/Extensions/xtc/src/xdrfile.c b/MDANSE/Extensions/xtc/src/xdrfile.c deleted file mode 100644 index d9c8cef62e..0000000000 --- a/MDANSE/Extensions/xtc/src/xdrfile.c +++ /dev/null @@ -1,2634 +0,0 @@ - /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- - * - * $Id$ - * - * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel - * All rights reserved. - * - * Redistribution and use in source and binary forms, with or without - * modification, are permitted provided that the following conditions are met: - * - * 1. Redistributions of source code must retain the above copyright notice, this - * list of conditions and the following disclaimer. - * - * 2. Redistributions in binary form must reproduce the above copyright notice, - * this list of conditions and the following disclaimer in the documentation - * and/or other materials provided with the distribution. - * - * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" - * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE - * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE - * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL - * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR - * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER - * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, - * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE - * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. - */ - -/* Get HAVE_RPC_XDR_H, F77_FUNC from config.h if available */ -#ifdef HAVE_CONFIG_H -#include -#endif - -#include -#include -#include -#include -#include - -#define _FILE_OFFSET_BITS 64 - -/* get fixed-width types if we are using ANSI C99 */ -#ifdef HAVE_STDINT_H -# include -#elif (defined HAVE_INTTYPES_H) -# include -#endif - - -#ifdef HAVE_RPC_XDR_H -# include -# include -#endif - -#include "xdrfile.h" - -/* Default FORTRAN name mangling is: lower case name, append underscore */ -#ifndef F77_FUNC -#define F77_FUNC(name,NAME) name ## _ -#endif - -char *exdr_message[exdrNR] = { - "OK", - "Header", - "String", - "Double", - "Integer", - "Float", - "Unsigned integer", - "Compressed 3D coordinate", - "Closing file", - "Magic number", - "Not enough memory", - "End of file", - "File not found" -}; - -/* - * Declare our own XDR routines statically if no libraries are present. - * Actual implementation is at the end of this file. - * - * We don't want the low-level XDR implementation as part of the Gromacs - * documentation, so skip it for doxygen too... - */ -#if (!defined HAVE_RPC_XDR_H && !defined DOXYGEN) - -enum xdr_op -{ - XDR_ENCODE = 0, - XDR_DECODE = 1, - XDR_FREE = 2 -}; - - -/* We need integer types that are guaranteed to be 4 bytes wide. - * If ANSI C99 headers were included they are already defined - * as int32_t and uint32_t. Check, and if not define them ourselves. - * Since it is just our workaround for missing ANSI C99 types, avoid adding - * it to the doxygen documentation. - */ -#if !(defined INT32_MAX || defined DOXYGEN) -# if (INT_MAX == 2147483647) -# define int32_t int -# define uint32_t unsigned int -# define INT32_MAX 2147483647 -# elif (LONG_MAX == 2147483647) -# define int32_t long -# define uint32_t unsigned long -# define INT32_MAX 2147483647L -# else -# error ERROR: No 32 bit wide integer type found! -# error Use system XDR libraries instead, or update xdrfile.c -# endif -#endif - -typedef struct XDR XDR; - -struct XDR -{ - enum xdr_op x_op; - struct xdr_ops - { - int (*x_getlong) (XDR *__xdrs, int32_t *__lp); - int (*x_putlong) (XDR *__xdrs, int32_t *__lp); - int (*x_getbytes) (XDR *__xdrs, char *__addr, unsigned int __len); - int (*x_putbytes) (XDR *__xdrs, char *__addr, unsigned int __len); - /* two next routines are not 64-bit IO safe - don't use! */ - unsigned int (*x_getpostn) (XDR *__xdrs); - int (*x_setpostn) (XDR *__xdrs, unsigned int __pos); - void (*x_destroy) (XDR *__xdrs); - } - *x_ops; - char *x_private; -}; - -static int xdr_char (XDR *xdrs, char *ip); -static int xdr_u_char (XDR *xdrs, unsigned char *ip); -static int xdr_short (XDR *xdrs, short *ip); -static int xdr_u_short (XDR *xdrs, unsigned short *ip); -static int xdr_int (XDR *xdrs, int *ip); -static int xdr_u_int (XDR *xdrs, unsigned int *ip); -static int xdr_float (XDR *xdrs, float *ip); -static int xdr_double (XDR *xdrs, double *ip); -static int xdr_string (XDR *xdrs, char **ip, unsigned int maxsize); -static int xdr_opaque (XDR *xdrs, char *cp, unsigned int cnt); -static void xdrstdio_create (XDR *xdrs, FILE *fp, enum xdr_op xop); - -#define xdr_getpos(xdrs) \ - (*(xdrs)->x_ops->x_getpostn)(xdrs) -#define xdr_setpos(xdrs, pos) \ - (*(xdrs)->x_ops->x_setpostn)(xdrs, pos) -#define xdr_destroy(xdrs) \ - do { \ - if ((xdrs)->x_ops->x_destroy) \ - (*(xdrs)->x_ops->x_destroy)(xdrs); \ - } while (0) -#endif /* end of our own XDR declarations */ - - - - - -/** Contents of the abstract XDRFILE data structure. - * - * @internal - * - * This structure is used to provide an XDR file interface that is - * virtual identical to the standard UNIX fopen/fread/fwrite/fclose. - */ -struct XDRFILE -{ - FILE * fp; /**< pointer to standard C library file handle */ - XDR * xdr; /**< pointer to corresponding XDR handle */ - char mode; /**< r=read, w=write, a=append */ - int * buf1; /**< Buffer for internal use */ - int buf1size; /**< Current allocated length of buf1 */ - int * buf2; /**< Buffer for internal use */ - int buf2size; /**< Current allocated length of buf2 */ -}; - - - - -/************************************************************* - * Implementation of higher-level routines to read/write * - * portable data based on the XDR standard. These should be * - * called from C - see further down for Fortran77 wrappers. * - *************************************************************/ - -XDRFILE * -xdrfile_open(const char *path, const char *mode) -{ - char newmode[5]; - enum xdr_op xdrmode; - XDRFILE *xfp; - - /* make sure XDR files are opened in binary mode... */ - if(*mode=='w' || *mode=='W') - { - sprintf(newmode,"wb+"); - xdrmode=XDR_ENCODE; - } else if(*mode == 'a' || *mode == 'A') - { - sprintf(newmode,"ab+"); - xdrmode = XDR_ENCODE; - } else if(*mode == 'r' || *mode == 'R') - { - sprintf(newmode,"rb"); - xdrmode = XDR_DECODE; - } else /* cannot determine mode */ - return NULL; - - if((xfp=(XDRFILE *)malloc(sizeof(XDRFILE)))==NULL) - return NULL; - if((xfp->fp=fopen(path,newmode))==NULL) - { - free(xfp); - return NULL; - } - if((xfp->xdr=(XDR *)malloc(sizeof(XDR)))==NULL) - { - fclose(xfp->fp); - free(xfp); - return NULL; - } - xfp->mode=*mode; - xdrstdio_create((XDR *)(xfp->xdr),xfp->fp,xdrmode); - xfp->buf1 = xfp->buf2 = NULL; - xfp->buf1size = xfp->buf2size = 0; - return xfp; -} - -int -xdrfile_close(XDRFILE *xfp) -{ - int ret=exdrCLOSE; - if(xfp) - { - /* flush and destroy XDR stream */ - if(xfp->xdr) - xdr_destroy((XDR *)(xfp->xdr)); - free(xfp->xdr); - /* close the file */ - ret=fclose(xfp->fp); - if(xfp->buf1size) - free(xfp->buf1); - if(xfp->buf2size) - free(xfp->buf2); - free(xfp); - } - return ret; /* return 0 if ok */ -} - - - -int -xdrfile_read_int(int *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - - return i; -} - -int -xdrfile_write_int(int *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - - -int -xdrfile_read_uint(unsigned int *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - - return i; -} - -int -xdrfile_write_uint(unsigned int *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - -int -xdrfile_read_char(char *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - - return i; -} - -int -xdrfile_write_char(char *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - - -int -xdrfile_read_uchar(unsigned char *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - - return i; -} - -int -xdrfile_write_uchar(unsigned char *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - -int -xdrfile_read_short(short *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - - return i; -} - -int -xdrfile_write_short(short *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - - -int -xdrfile_read_ushort(unsigned short *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - - return i; -} - -int -xdrfile_write_ushort(unsigned short *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - -int -xdrfile_read_float(float *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - -int -xdrfile_write_float(float *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - -int -xdrfile_read_double(double *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - -int -xdrfile_write_double(double *ptr, int ndata, XDRFILE* xfp) -{ - int i=0; - /* read write is encoded in the XDR struct */ - while(ixdr),ptr+i)) - i++; - return i; -} - -int -xdrfile_read_string(char *ptr, int maxlen, XDRFILE* xfp) -{ - int i; - if(xdr_string((XDR *)(xfp->xdr),&ptr,maxlen)) { - i=0; - while(ixdr),&ptr,len)) - return len; - else - return 0; -} - - -int -xdrfile_read_opaque(char *ptr, int cnt, XDRFILE* xfp) -{ - if(xdr_opaque((XDR *)(xfp->xdr),ptr,cnt)) - return cnt; - else - return 0; -} - - -int -xdrfile_write_opaque(char *ptr, int cnt, XDRFILE* xfp) -{ - if(xdr_opaque((XDR *)(xfp->xdr),ptr,cnt)) - return cnt; - else - return 0; -} - - -/* Internal support routines for reading/writing compressed coordinates - * sizeofint - calculate smallest number of bits necessary - * to represent a certain integer. - */ -static int -sizeofint(int size) { - unsigned int num = 1; - int num_of_bits = 0; - - while (size >= num && num_of_bits < 32) - { - num_of_bits++; - num <<= 1; - } - return num_of_bits; -} - - -/* - * sizeofints - calculate 'bitsize' of compressed ints - * - * given a number of small unsigned integers and the maximum value - * return the number of bits needed to read or write them with the - * routines encodeints/decodeints. You need this parameter when - * calling those routines. - * (However, in some cases we can just use the variable 'smallidx' - * which is the exact number of bits, and them we dont need to call - * this routine). - */ -static int -sizeofints(int num_of_ints, unsigned int sizes[]) -{ - int i, num; - unsigned int num_of_bytes, num_of_bits, bytes[32], bytecnt, tmp; - num_of_bytes = 1; - bytes[0] = 1; - num_of_bits = 0; - for (i=0; i < num_of_ints; i++) - { - tmp = 0; - for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) - { - tmp = bytes[bytecnt] * sizes[i] + tmp; - bytes[bytecnt] = tmp & 0xff; - tmp >>= 8; - } - while (tmp != 0) - { - bytes[bytecnt++] = tmp & 0xff; - tmp >>= 8; - } - num_of_bytes = bytecnt; - } - num = 1; - num_of_bytes--; - while (bytes[num_of_bytes] >= num) - { - num_of_bits++; - num *= 2; - } - return num_of_bits + num_of_bytes * 8; - -} - - -/* - * encodebits - encode num into buf using the specified number of bits - * - * This routines appends the value of num to the bits already present in - * the array buf. You need to give it the number of bits to use and you had - * better make sure that this number of bits is enough to hold the value. - * Num must also be positive. - */ -static void -encodebits(int buf[], int num_of_bits, int num) -{ - - unsigned int cnt, lastbyte; - int lastbits; - unsigned char * cbuf; - - cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf); - cnt = (unsigned int) buf[0]; - lastbits = buf[1]; - lastbyte =(unsigned int) buf[2]; - while (num_of_bits >= 8) - { - lastbyte = (lastbyte << 8) | ((num >> (num_of_bits -8)) /* & 0xff*/); - cbuf[cnt++] = lastbyte >> lastbits; - num_of_bits -= 8; - } - if (num_of_bits > 0) - { - lastbyte = (lastbyte << num_of_bits) | num; - lastbits += num_of_bits; - if (lastbits >= 8) - { - lastbits -= 8; - cbuf[cnt++] = lastbyte >> lastbits; - } - } - buf[0] = cnt; - buf[1] = lastbits; - buf[2] = lastbyte; - if (lastbits>0) - { - cbuf[cnt] = lastbyte << (8 - lastbits); - } -} - -/* - * encodeints - encode a small set of small integers in compressed format - * - * this routine is used internally by xdr3dfcoord, to encode a set of - * small integers to the buffer for writing to a file. - * Multiplication with fixed (specified maximum) sizes is used to get - * to one big, multibyte integer. Allthough the routine could be - * modified to handle sizes bigger than 16777216, or more than just - * a few integers, this is not done because the gain in compression - * isn't worth the effort. Note that overflowing the multiplication - * or the byte buffer (32 bytes) is unchecked and whould cause bad results. - * THese things are checked in the calling routines, so make sure not - * to remove those checks... - */ - -static void -encodeints(int buf[], int num_of_ints, int num_of_bits, - unsigned int sizes[], unsigned int nums[]) -{ - - int i; - unsigned int bytes[32], num_of_bytes, bytecnt, tmp; - - tmp = nums[0]; - num_of_bytes = 0; - do - { - bytes[num_of_bytes++] = tmp & 0xff; - tmp >>= 8; - } while (tmp != 0); - - for (i = 1; i < num_of_ints; i++) - { - if (nums[i] >= sizes[i]) - { - fprintf(stderr,"(xdrfile error) major breakdown in encodeints - num %u doesn't " - "match size %u\n", nums[i], sizes[i]); - abort(); - } - /* use one step multiply */ - tmp = nums[i]; - for (bytecnt = 0; bytecnt < num_of_bytes; bytecnt++) - { - tmp = bytes[bytecnt] * sizes[i] + tmp; - bytes[bytecnt] = tmp & 0xff; - tmp >>= 8; - } - while (tmp != 0) - { - bytes[bytecnt++] = tmp & 0xff; - tmp >>= 8; - } - num_of_bytes = bytecnt; - } - if (num_of_bits >= num_of_bytes * 8) - { - for (i = 0; i < num_of_bytes; i++) - { - encodebits(buf, 8, bytes[i]); - } - encodebits(buf, num_of_bits - num_of_bytes * 8, 0); - } - else - { - for (i = 0; i < num_of_bytes-1; i++) - { - encodebits(buf, 8, bytes[i]); - } - encodebits(buf, num_of_bits- (num_of_bytes -1) * 8, bytes[i]); - } -} - - -/* - * decodebits - decode number from buf using specified number of bits - * - * extract the number of bits from the array buf and construct an integer - * from it. Return that value. - * - */ - -static int -decodebits(int buf[], int num_of_bits) -{ - - int cnt, num; - unsigned int lastbits, lastbyte; - unsigned char * cbuf; - int mask = (1 << num_of_bits) -1; - - cbuf = ((unsigned char *)buf) + 3 * sizeof(*buf); - cnt = buf[0]; - lastbits = (unsigned int) buf[1]; - lastbyte = (unsigned int) buf[2]; - - num = 0; - while (num_of_bits >= 8) - { - lastbyte = ( lastbyte << 8 ) | cbuf[cnt++]; - num |= (lastbyte >> lastbits) << (num_of_bits - 8); - num_of_bits -=8; - } - if (num_of_bits > 0) - { - if (lastbits < num_of_bits) - { - lastbits += 8; - lastbyte = (lastbyte << 8) | cbuf[cnt++]; - } - lastbits -= num_of_bits; - num |= (lastbyte >> lastbits) & ((1 << num_of_bits) -1); - } - num &= mask; - buf[0] = cnt; - buf[1] = lastbits; - buf[2] = lastbyte; - return num; -} - -/* - * decodeints - decode 'small' integers from the buf array - * - * this routine is the inverse from encodeints() and decodes the small integers - * written to buf by calculating the remainder and doing divisions with - * the given sizes[]. You need to specify the total number of bits to be - * used from buf in num_of_bits. - * - */ - -static void -decodeints(int buf[], int num_of_ints, int num_of_bits, - unsigned int sizes[], int nums[]) -{ - - int bytes[32]; - int i, j, num_of_bytes, p, num; - - bytes[1] = bytes[2] = bytes[3] = 0; - num_of_bytes = 0; - while (num_of_bits > 8) - { - bytes[num_of_bytes++] = decodebits(buf, 8); - num_of_bits -= 8; - } - if (num_of_bits > 0) - { - bytes[num_of_bytes++] = decodebits(buf, num_of_bits); - } - for (i = num_of_ints-1; i > 0; i--) - { - num = 0; - for (j = num_of_bytes-1; j >=0; j--) - { - num = (num << 8) | bytes[j]; - p = num / sizes[i]; - bytes[j] = p; - num = num - p * sizes[i]; - } - nums[i] = num; - } - nums[0] = bytes[0] | (bytes[1] << 8) | (bytes[2] << 16) | (bytes[3] << 24); -} - - -static const int magicints[] = -{ - 0, 0, 0, 0, 0, 0, 0, 0, 0, 8, 10, 12, 16, 20, 25, 32, 40, 50, 64, - 80, 101, 128, 161, 203, 256, 322, 406, 512, 645, 812, 1024, 1290, - 1625, 2048, 2580, 3250, 4096, 5060, 6501, 8192, 10321, 13003, - 16384, 20642, 26007, 32768, 41285, 52015, 65536,82570, 104031, - 131072, 165140, 208063, 262144, 330280, 416127, 524287, 660561, - 832255, 1048576, 1321122, 1664510, 2097152, 2642245, 3329021, - 4194304, 5284491, 6658042, 8388607, 10568983, 13316085, 16777216 -}; - -#define FIRSTIDX 9 -/* note that magicints[FIRSTIDX-1] == 0 */ -#define LASTIDX (sizeof(magicints) / sizeof(*magicints)) - -/* Compressed coordinate routines - modified from the original - * implementation by Frans v. Hoesel to make them threadsafe. - */ -int -xdrfile_decompress_coord_float(float *ptr, - int *size, - float *precision, - XDRFILE* xfp) -{ - int minint[3], maxint[3], *lip; - int smallidx, minidx, maxidx; - unsigned sizeint[3], sizesmall[3], bitsizeint[3], size3; - int k, *buf1, *buf2, lsize, flag; - int smallnum, smaller, larger, i, is_smaller, run; - float *lfp, inv_precision; - int tmp, *thiscoord, prevcoord[3]; - unsigned int bitsize; - const float* ptrstart = ptr; - - bitsizeint[0] = 0; - bitsizeint[1] = 0; - bitsizeint[2] = 0; - - if(xfp==NULL || ptr==NULL) { - fprintf(stderr, "(xdrfile error) Null pointer issue\n"); - return -1; - } - tmp=xdrfile_read_int(&lsize,1,xfp); - if(tmp==0) { - fprintf(stderr, "(xdrfile error) Size could not be read\n"); - return -1; /* return if we could not read size */ - } - if (*size < lsize) - { - fprintf(stderr, "(xdrfile error) Requested to decompress %d coords, file contains %d\n", - *size, lsize); - return -1; - } - *size = lsize; - size3 = *size * 3; - if(size3>xfp->buf1size) - { - if((xfp->buf1=(int *)malloc(sizeof(int)*size3))==NULL) - { - fprintf(stderr, "(xdrfile error) Cannot allocate memory for decompressing coordinates.\n"); - return -1; - } - xfp->buf1size=size3; - xfp->buf2size=size3*1.2; - if((xfp->buf2=(int *)malloc(sizeof(int)*xfp->buf2size))==NULL) - { - fprintf(stderr, "(xdrfile error) Cannot allocate memory for decompressing coordinates.\n"); - return -1; - } - } - /* Dont bother with compression for three atoms or less */ - if(*size<=9) - { - return xdrfile_read_float(ptr,size3,xfp)/3; - /* return number of coords, not floats */ - } - /* Compression-time if we got here. Read precision first */ - xdrfile_read_float(precision,1,xfp); - - /* avoid repeated pointer dereferencing. */ - buf1=xfp->buf1; - buf2=xfp->buf2; - /* buf2[0-2] are special and do not contain actual data */ - buf2[0] = buf2[1] = buf2[2] = 0; - xdrfile_read_int(minint,3,xfp); - xdrfile_read_int(maxint,3,xfp); - - sizeint[0] = maxint[0] - minint[0]+1; - sizeint[1] = maxint[1] - minint[1]+1; - sizeint[2] = maxint[2] - minint[2]+1; - - /* check if one of the sizes is to big to be multiplied */ - if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) - { - bitsizeint[0] = sizeofint(sizeint[0]); - bitsizeint[1] = sizeofint(sizeint[1]); - bitsizeint[2] = sizeofint(sizeint[2]); - bitsize = 0; /* flag the use of large sizes */ - } - else - { - bitsize = sizeofints(3, sizeint); - } - - if (xdrfile_read_int(&smallidx,1,xfp) == 0) { - fprintf(stderr,"(xdrfile error) Undocumented error 1"); - return 0; /* not sure what has happened here or why we return... */ - } - tmp=smallidx+8; - maxidx = (LASTIDXtmp) ? FIRSTIDX : tmp; - smaller = magicints[tmp] / 2; - smallnum = magicints[smallidx] / 2; - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ; - larger = magicints[maxidx]; - - /* buf2[0] holds the length in bytes */ - - if (xdrfile_read_int(buf2,1,xfp) == 0) { - fprintf(stderr, "(xdrfile error) Undocumented error 2"); - return 0; - } - if (xdrfile_read_opaque((char *)&(buf2[3]),(unsigned int)buf2[0],xfp) == 0) { - fprintf(stderr, "(xdrfile error) Undocumented error 3"); - return 0; - } - buf2[0] = buf2[1] = buf2[2] = 0; - - lfp = ptr; - inv_precision = 1.0 / * precision; - run = 0; - i = 0; - lip = buf1; - while ( i < lsize ) - { - thiscoord = (int *)(lip) + i * 3; - - if (bitsize == 0) - { - thiscoord[0] = decodebits(buf2, bitsizeint[0]); - thiscoord[1] = decodebits(buf2, bitsizeint[1]); - thiscoord[2] = decodebits(buf2, bitsizeint[2]); - } - else - { - decodeints(buf2, 3, bitsize, sizeint, thiscoord); - } - - i++; - thiscoord[0] += minint[0]; - thiscoord[1] += minint[1]; - thiscoord[2] += minint[2]; - - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - - flag = decodebits(buf2, 1); - is_smaller = 0; - if (flag == 1) - { - run = decodebits(buf2, 5); - is_smaller = run % 3; - run -= is_smaller; - is_smaller--; - } - if ((lfp-ptrstart)+run > size3) - { - fprintf(stderr, "(xdrfile error) Buffer overrun during decompression.\n"); - return 0; - } - if (run > 0) - { - thiscoord += 3; - for (k = 0; k < run; k+=3) - { - decodeints(buf2, 3, smallidx, sizesmall, thiscoord); - i++; - thiscoord[0] += prevcoord[0] - smallnum; - thiscoord[1] += prevcoord[1] - smallnum; - thiscoord[2] += prevcoord[2] - smallnum; - if (k == 0) { - /* interchange first with second atom for better - * compression of water molecules - */ - tmp = thiscoord[0]; thiscoord[0] = prevcoord[0]; - prevcoord[0] = tmp; - tmp = thiscoord[1]; thiscoord[1] = prevcoord[1]; - prevcoord[1] = tmp; - tmp = thiscoord[2]; thiscoord[2] = prevcoord[2]; - prevcoord[2] = tmp; - *lfp++ = prevcoord[0] * inv_precision; - *lfp++ = prevcoord[1] * inv_precision; - *lfp++ = prevcoord[2] * inv_precision; - } else { - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - } - *lfp++ = thiscoord[0] * inv_precision; - *lfp++ = thiscoord[1] * inv_precision; - *lfp++ = thiscoord[2] * inv_precision; - } - } - else - { - *lfp++ = thiscoord[0] * inv_precision; - *lfp++ = thiscoord[1] * inv_precision; - *lfp++ = thiscoord[2] * inv_precision; - } - smallidx += is_smaller; - if (is_smaller < 0) - { - smallnum = smaller; - - if (smallidx > FIRSTIDX) - { - smaller = magicints[smallidx - 1] /2; - } - else - { - smaller = 0; - } - } - else if (is_smaller > 0) - { - smaller = smallnum; - smallnum = magicints[smallidx] / 2; - } - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; - if (sizesmall[0]==0 || sizesmall[1]==0 || sizesmall[2]==0) - { - fprintf(stderr, "(xdrfile error) Undefined error.\n"); - return 0; - } - } - return *size; -} - -int -xdrfile_compress_coord_float(float *ptr, - int size, - float precision, - XDRFILE* xfp) -{ - int minint[3], maxint[3], mindiff, *lip, diff; - int lint1, lint2, lint3, oldlint1, oldlint2, oldlint3, smallidx; - int minidx, maxidx; - unsigned sizeint[3], sizesmall[3], bitsizeint[3], size3, *luip; - int k, *buf1, *buf2; - int smallnum, smaller, larger, i, j, is_small, is_smaller, run, prevrun; - float *lfp, lf; - int tmp, tmpsum, *thiscoord, prevcoord[3]; - unsigned int tmpcoord[30]; - int errval=1; - unsigned int bitsize; - - if(xfp==NULL) - return -1; - size3=3*size; - - bitsizeint[0] = 0; - bitsizeint[1] = 0; - bitsizeint[2] = 0; - - if(size3>xfp->buf1size) - { - if((xfp->buf1=(int *)malloc(sizeof(int)*size3))==NULL) - { - fprintf(stderr, "(xdrfile error) Cannot allocate memory for compressing coordinates.\n"); - return -1; - } - xfp->buf1size=size3; - xfp->buf2size=size3*1.2; - if((xfp->buf2=(int *)malloc(sizeof(int)*xfp->buf2size))==NULL) - { - fprintf(stderr, "(xdrfile error) Cannot allocate memory for compressing coordinates.\n"); - return -1; - } - } - if(xdrfile_write_int(&size,1,xfp)==0) - return -1; /* return if we could not write size */ - /* Dont bother with compression for three atoms or less */ - if(size<=9) - { - return xdrfile_write_float(ptr,size3,xfp)/3; - /* return number of coords, not floats */ - } - /* Compression-time if we got here. Write precision first */ - if (precision <= 0) - precision = 1000; - xdrfile_write_float(&precision,1,xfp); - /* avoid repeated pointer dereferencing. */ - buf1=xfp->buf1; - buf2=xfp->buf2; - /* buf2[0-2] are special and do not contain actual data */ - buf2[0] = buf2[1] = buf2[2] = 0; - minint[0] = minint[1] = minint[2] = INT_MAX; - maxint[0] = maxint[1] = maxint[2] = INT_MIN; - prevrun = -1; - lfp = ptr; - lip = buf1; - mindiff = INT_MAX; - oldlint1 = oldlint2 = oldlint3 = 0; - while(lfp < ptr + size3 ) - { - /* find nearest integer */ - if (*lfp >= 0.0) - lf = *lfp * precision + 0.5; - else - lf = *lfp * precision - 0.5; - if (fabs(lf) > INT_MAX-2) - { - /* scaling would cause overflow */ - fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); - errval=0; - } - lint1 = lf; - if (lint1 < minint[0]) minint[0] = lint1; - if (lint1 > maxint[0]) maxint[0] = lint1; - *lip++ = lint1; - lfp++; - if (*lfp >= 0.0) - lf = *lfp * precision + 0.5; - else - lf = *lfp * precision - 0.5; - if (fabs(lf) > INT_MAX-2) - { - /* scaling would cause overflow */ - fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); - errval=0; - } - lint2 = lf; - if (lint2 < minint[1]) minint[1] = lint2; - if (lint2 > maxint[1]) maxint[1] = lint2; - *lip++ = lint2; - lfp++; - if (*lfp >= 0.0) - lf = *lfp * precision + 0.5; - else - lf = *lfp * precision - 0.5; - if (fabs(lf) > INT_MAX-2) - { - errval=0; - } - lint3 = lf; - if (lint3 < minint[2]) minint[2] = lint3; - if (lint3 > maxint[2]) maxint[2] = lint3; - *lip++ = lint3; - lfp++; - diff = abs(oldlint1-lint1)+abs(oldlint2-lint2)+abs(oldlint3-lint3); - if (diff < mindiff && lfp > ptr + 3) - mindiff = diff; - oldlint1 = lint1; - oldlint2 = lint2; - oldlint3 = lint3; - } - xdrfile_write_int(minint,3,xfp); - xdrfile_write_int(maxint,3,xfp); - - if ((float)maxint[0] - (float)minint[0] >= INT_MAX-2 || - (float)maxint[1] - (float)minint[1] >= INT_MAX-2 || - (float)maxint[2] - (float)minint[2] >= INT_MAX-2) { - /* turning value in unsigned by subtracting minint - * would cause overflow - */ - fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); - errval=0; - } - sizeint[0] = maxint[0] - minint[0]+1; - sizeint[1] = maxint[1] - minint[1]+1; - sizeint[2] = maxint[2] - minint[2]+1; - - /* check if one of the sizes is to big to be multiplied */ - if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) - { - bitsizeint[0] = sizeofint(sizeint[0]); - bitsizeint[1] = sizeofint(sizeint[1]); - bitsizeint[2] = sizeofint(sizeint[2]); - bitsize = 0; /* flag the use of large sizes */ - } - else - { - bitsize = sizeofints(3, sizeint); - } - lip = buf1; - luip = (unsigned int *) buf1; - smallidx = FIRSTIDX; - while (smallidx < LASTIDX && magicints[smallidx] < mindiff) - { - smallidx++; - } - xdrfile_write_int(&smallidx,1,xfp); - tmp=smallidx+8; - maxidx = (LASTIDXtmp) ? FIRSTIDX : tmp; - smaller = magicints[tmp] / 2; - smallnum = magicints[smallidx] / 2; - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; - larger = magicints[maxidx] / 2; - i = 0; - while (i < size) - { - is_small = 0; - thiscoord = (int *)(luip) + i * 3; - if (smallidx < maxidx && i >= 1 && - abs(thiscoord[0] - prevcoord[0]) < larger && - abs(thiscoord[1] - prevcoord[1]) < larger && - abs(thiscoord[2] - prevcoord[2]) < larger) { - is_smaller = 1; - } - else if (smallidx > minidx) - { - is_smaller = -1; - } - else - { - is_smaller = 0; - } - if (i + 1 < size) - { - if (abs(thiscoord[0] - thiscoord[3]) < smallnum && - abs(thiscoord[1] - thiscoord[4]) < smallnum && - abs(thiscoord[2] - thiscoord[5]) < smallnum) - { - /* interchange first with second atom for better - * compression of water molecules - */ - tmp = thiscoord[0]; thiscoord[0] = thiscoord[3]; - thiscoord[3] = tmp; - tmp = thiscoord[1]; thiscoord[1] = thiscoord[4]; - thiscoord[4] = tmp; - tmp = thiscoord[2]; thiscoord[2] = thiscoord[5]; - thiscoord[5] = tmp; - is_small = 1; - } - } - tmpcoord[0] = thiscoord[0] - minint[0]; - tmpcoord[1] = thiscoord[1] - minint[1]; - tmpcoord[2] = thiscoord[2] - minint[2]; - if (bitsize == 0) - { - encodebits(buf2, bitsizeint[0], tmpcoord[0]); - encodebits(buf2, bitsizeint[1], tmpcoord[1]); - encodebits(buf2, bitsizeint[2], tmpcoord[2]); - } - else - { - encodeints(buf2, 3, bitsize, sizeint, tmpcoord); - } - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - thiscoord = thiscoord + 3; - i++; - - run = 0; - if (is_small == 0 && is_smaller == -1) - is_smaller = 0; - while (is_small && run < 8*3) - { - tmpsum=0; - for(j=0;j<3;j++) - { - tmp=thiscoord[j] - prevcoord[j]; - tmpsum+=tmp*tmp; - } - if (is_smaller == -1 && tmpsum >= smaller * smaller) - { - is_smaller = 0; - } - - tmpcoord[run++] = thiscoord[0] - prevcoord[0] + smallnum; - tmpcoord[run++] = thiscoord[1] - prevcoord[1] + smallnum; - tmpcoord[run++] = thiscoord[2] - prevcoord[2] + smallnum; - - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - - i++; - thiscoord = thiscoord + 3; - is_small = 0; - if (i < size && - abs(thiscoord[0] - prevcoord[0]) < smallnum && - abs(thiscoord[1] - prevcoord[1]) < smallnum && - abs(thiscoord[2] - prevcoord[2]) < smallnum) - { - is_small = 1; - } - } - if (run != prevrun || is_smaller != 0) - { - prevrun = run; - encodebits(buf2, 1, 1); /* flag the change in run-length */ - encodebits(buf2, 5, run+is_smaller+1); - } - else - { - encodebits(buf2, 1, 0); /* flag the fact that runlength did not change */ - } - for (k=0; k < run; k+=3) - { - encodeints(buf2, 3, smallidx, sizesmall, &tmpcoord[k]); - } - if (is_smaller != 0) - { - smallidx += is_smaller; - if (is_smaller < 0) - { - smallnum = smaller; - smaller = magicints[smallidx-1] / 2; - } - else - { - smaller = smallnum; - smallnum = magicints[smallidx] / 2; - } - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; - } - } - if (buf2[1] != 0) buf2[0]++; - xdrfile_write_int(buf2,1,xfp); /* buf2[0] holds the length in bytes */ - tmp=xdrfile_write_opaque((char *)&(buf2[3]),(unsigned int)buf2[0],xfp); - if(tmp==(unsigned int)buf2[0]) - return size; - else - return -1; -} - - -int -xdrfile_decompress_coord_double(double *ptr, - int *size, - double *precision, - XDRFILE* xfp) -{ - int minint[3], maxint[3], *lip; - int smallidx, minidx, maxidx; - unsigned sizeint[3], sizesmall[3], bitsizeint[3], size3; - int k, *buf1, *buf2, lsize, flag; - int smallnum, smaller, larger, i, is_smaller, run; - double *lfp, inv_precision; - float float_prec, tmpdata[30]; - int tmp, *thiscoord, prevcoord[3]; - unsigned int bitsize; - - bitsizeint[0] = 0; - bitsizeint[1] = 0; - bitsizeint[2] = 0; - - if(xfp==NULL || ptr==NULL) - return -1; - tmp=xdrfile_read_int(&lsize,1,xfp); - if(tmp==0) - return -1; /* return if we could not read size */ - if (*size < lsize) - { - fprintf(stderr, "(xdrfile error) Requested to decompress %d coords, file contains %d\n", - *size, lsize); - return -1; - } - *size = lsize; - size3 = *size * 3; - if(size3>xfp->buf1size) - { - if((xfp->buf1=(int *)malloc(sizeof(int)*size3))==NULL) - { - fprintf(stderr, "(xdrfile error) Cannot allocate memory for decompression coordinates.\n"); - return -1; - } - xfp->buf1size=size3; - xfp->buf2size=size3*1.2; - if((xfp->buf2=(int *)malloc(sizeof(int)*xfp->buf2size))==NULL) - { - fprintf(stderr, "(xdrfile error) Cannot allocate memory for decompressing coordinates.\n"); - return -1; - } - } - /* Dont bother with compression for three atoms or less */ - if(*size<=9) - { - tmp=xdrfile_read_float(tmpdata,size3,xfp); - for(i=0;i<9*3;i++) - ptr[i]=tmpdata[i]; - return tmp/3; - /* return number of coords, not floats */ - } - /* Compression-time if we got here. Read precision first */ - xdrfile_read_float(&float_prec,1,xfp); - *precision=float_prec; - /* avoid repeated pointer dereferencing. */ - buf1=xfp->buf1; - buf2=xfp->buf2; - /* buf2[0-2] are special and do not contain actual data */ - buf2[0] = buf2[1] = buf2[2] = 0; - xdrfile_read_int(minint,3,xfp); - xdrfile_read_int(maxint,3,xfp); - - sizeint[0] = maxint[0] - minint[0]+1; - sizeint[1] = maxint[1] - minint[1]+1; - sizeint[2] = maxint[2] - minint[2]+1; - - /* check if one of the sizes is to big to be multiplied */ - if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) - { - bitsizeint[0] = sizeofint(sizeint[0]); - bitsizeint[1] = sizeofint(sizeint[1]); - bitsizeint[2] = sizeofint(sizeint[2]); - bitsize = 0; /* flag the use of large sizes */ - } - else - { - bitsize = sizeofints(3, sizeint); - } - - if (xdrfile_read_int(&smallidx,1,xfp) == 0) - return 0; - tmp=smallidx+8; - maxidx = (LASTIDXtmp) ? FIRSTIDX : tmp; - smaller = magicints[tmp] / 2; - smallnum = magicints[smallidx] / 2; - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ; - larger = magicints[maxidx]; - - /* buf2[0] holds the length in bytes */ - - if (xdrfile_read_int(buf2,1,xfp) == 0) - return 0; - if (xdrfile_read_opaque((char *)&(buf2[3]),(unsigned int)buf2[0],xfp) == 0) - return 0; - buf2[0] = buf2[1] = buf2[2] = 0; - - lfp = ptr; - inv_precision = 1.0 / * precision; - run = 0; - i = 0; - lip = buf1; - while ( i < lsize ) - { - thiscoord = (int *)(lip) + i * 3; - - if (bitsize == 0) - { - thiscoord[0] = decodebits(buf2, bitsizeint[0]); - thiscoord[1] = decodebits(buf2, bitsizeint[1]); - thiscoord[2] = decodebits(buf2, bitsizeint[2]); - } else { - decodeints(buf2, 3, bitsize, sizeint, thiscoord); - } - - i++; - thiscoord[0] += minint[0]; - thiscoord[1] += minint[1]; - thiscoord[2] += minint[2]; - - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - - flag = decodebits(buf2, 1); - is_smaller = 0; - if (flag == 1) - { - run = decodebits(buf2, 5); - is_smaller = run % 3; - run -= is_smaller; - is_smaller--; - } - if (run > 0) - { - thiscoord += 3; - for (k = 0; k < run; k+=3) - { - decodeints(buf2, 3, smallidx, sizesmall, thiscoord); - i++; - thiscoord[0] += prevcoord[0] - smallnum; - thiscoord[1] += prevcoord[1] - smallnum; - thiscoord[2] += prevcoord[2] - smallnum; - if (k == 0) - { - /* interchange first with second atom for better - * compression of water molecules - */ - tmp = thiscoord[0]; thiscoord[0] = prevcoord[0]; - prevcoord[0] = tmp; - tmp = thiscoord[1]; thiscoord[1] = prevcoord[1]; - prevcoord[1] = tmp; - tmp = thiscoord[2]; thiscoord[2] = prevcoord[2]; - prevcoord[2] = tmp; - *lfp++ = prevcoord[0] * inv_precision; - *lfp++ = prevcoord[1] * inv_precision; - *lfp++ = prevcoord[2] * inv_precision; - } - else - { - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - } - *lfp++ = thiscoord[0] * inv_precision; - *lfp++ = thiscoord[1] * inv_precision; - *lfp++ = thiscoord[2] * inv_precision; - } - } else { - *lfp++ = thiscoord[0] * inv_precision; - *lfp++ = thiscoord[1] * inv_precision; - *lfp++ = thiscoord[2] * inv_precision; - } - smallidx += is_smaller; - if (is_smaller < 0) { - smallnum = smaller; - if (smallidx > FIRSTIDX) { - smaller = magicints[smallidx - 1] /2; - } else { - smaller = 0; - } - } else if (is_smaller > 0) { - smaller = smallnum; - smallnum = magicints[smallidx] / 2; - } - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ; - } - return *size; -} - -int -xdrfile_compress_coord_double(double *ptr, - int size, - double precision, - XDRFILE* xfp) -{ - int minint[3], maxint[3], mindiff, *lip, diff; - int lint1, lint2, lint3, oldlint1, oldlint2, oldlint3, smallidx; - int minidx, maxidx; - unsigned sizeint[3], sizesmall[3], bitsizeint[3], size3, *luip; - int k, *buf1, *buf2; - int smallnum, smaller, larger, i, j, is_small, is_smaller, run, prevrun; - double *lfp; - float float_prec, lf,tmpdata[30]; - int tmp, tmpsum, *thiscoord, prevcoord[3]; - unsigned int tmpcoord[30]; - int errval=1; - unsigned int bitsize; - - bitsizeint[0] = 0; - bitsizeint[1] = 0; - bitsizeint[2] = 0; - - if(xfp==NULL) - return -1; - size3=3*size; - if(size3>xfp->buf1size) { - if((xfp->buf1=(int *)malloc(sizeof(int)*size3))==NULL) { - fprintf(stderr, "(xdrfile error) Cannot allocate memory for compressing coordinates.\n"); - return -1; - } - xfp->buf1size=size3; - xfp->buf2size=size3*1.2; - if((xfp->buf2=(int *)malloc(sizeof(int)*xfp->buf2size))==NULL) { - fprintf(stderr, "(xdrfile error) Cannot allocate memory for compressing coordinates.\n"); - return -1; - } - } - if(xdrfile_write_int(&size,1,xfp)==0) - return -1; /* return if we could not write size */ - /* Dont bother with compression for three atoms or less */ - if(size<=9) { - for(i=0;i<9*3;i++) - tmpdata[i]=ptr[i]; - return xdrfile_write_float(tmpdata,size3,xfp)/3; - /* return number of coords, not floats */ - } - /* Compression-time if we got here. Write precision first */ - if (precision <= 0) - precision = 1000; - float_prec=precision; - xdrfile_write_float(&float_prec,1,xfp); - /* avoid repeated pointer dereferencing. */ - buf1=xfp->buf1; - buf2=xfp->buf2; - /* buf2[0-2] are special and do not contain actual data */ - buf2[0] = buf2[1] = buf2[2] = 0; - minint[0] = minint[1] = minint[2] = INT_MAX; - maxint[0] = maxint[1] = maxint[2] = INT_MIN; - prevrun = -1; - lfp = ptr; - lip = buf1; - mindiff = INT_MAX; - oldlint1 = oldlint2 = oldlint3 = 0; - while(lfp < ptr + size3 ) { - /* find nearest integer */ - if (*lfp >= 0.0) - lf = (float)*lfp * float_prec + 0.5; - else - lf = (float)*lfp * float_prec - 0.5; - if (fabs(lf) > INT_MAX-2) { - /* scaling would cause overflow */ - fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); - errval=0; - } - lint1 = lf; - if (lint1 < minint[0]) minint[0] = lint1; - if (lint1 > maxint[0]) maxint[0] = lint1; - *lip++ = lint1; - lfp++; - if (*lfp >= 0.0) - lf = (float)*lfp * float_prec + 0.5; - else - lf = (float)*lfp * float_prec - 0.5; - if (fabs(lf) > INT_MAX-2) { - /* scaling would cause overflow */ - fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); - errval=0; - } - lint2 = lf; - if (lint2 < minint[1]) minint[1] = lint2; - if (lint2 > maxint[1]) maxint[1] = lint2; - *lip++ = lint2; - lfp++; - if (*lfp >= 0.0) - lf = (float)*lfp * float_prec + 0.5; - else - lf = (float)*lfp * float_prec - 0.5; - if (fabs(lf) > INT_MAX-2) { - errval=0; - } - lint3 = lf; - if (lint3 < minint[2]) minint[2] = lint3; - if (lint3 > maxint[2]) maxint[2] = lint3; - *lip++ = lint3; - lfp++; - diff = abs(oldlint1-lint1)+abs(oldlint2-lint2)+abs(oldlint3-lint3); - if (diff < mindiff && lfp > ptr + 3) - mindiff = diff; - oldlint1 = lint1; - oldlint2 = lint2; - oldlint3 = lint3; - } - xdrfile_write_int(minint,3,xfp); - xdrfile_write_int(maxint,3,xfp); - - if ((float)maxint[0] - (float)minint[0] >= INT_MAX-2 || - (float)maxint[1] - (float)minint[1] >= INT_MAX-2 || - (float)maxint[2] - (float)minint[2] >= INT_MAX-2) { - /* turning value in unsigned by subtracting minint - * would cause overflow - */ - fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); - errval=0; - } - sizeint[0] = maxint[0] - minint[0]+1; - sizeint[1] = maxint[1] - minint[1]+1; - sizeint[2] = maxint[2] - minint[2]+1; - - /* check if one of the sizes is to big to be multiplied */ - if ((sizeint[0] | sizeint[1] | sizeint[2] ) > 0xffffff) { - bitsizeint[0] = sizeofint(sizeint[0]); - bitsizeint[1] = sizeofint(sizeint[1]); - bitsizeint[2] = sizeofint(sizeint[2]); - bitsize = 0; /* flag the use of large sizes */ - } else { - bitsize = sizeofints(3, sizeint); - } - lip = buf1; - luip = (unsigned int *) buf1; - smallidx = FIRSTIDX; - while (smallidx < LASTIDX && magicints[smallidx] < mindiff) { - smallidx++; - } - xdrfile_write_int(&smallidx,1,xfp); - tmp=smallidx+8; - maxidx = (LASTIDXtmp) ? FIRSTIDX : tmp; - smaller = magicints[tmp] / 2; - smallnum = magicints[smallidx] / 2; - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; - larger = magicints[maxidx] / 2; - i = 0; - while (i < size) { - is_small = 0; - thiscoord = (int *)(luip) + i * 3; - if (smallidx < maxidx && i >= 1 && - abs(thiscoord[0] - prevcoord[0]) < larger && - abs(thiscoord[1] - prevcoord[1]) < larger && - abs(thiscoord[2] - prevcoord[2]) < larger) { - is_smaller = 1; - } else if (smallidx > minidx) { - is_smaller = -1; - } else { - is_smaller = 0; - } - if (i + 1 < size) { - if (abs(thiscoord[0] - thiscoord[3]) < smallnum && - abs(thiscoord[1] - thiscoord[4]) < smallnum && - abs(thiscoord[2] - thiscoord[5]) < smallnum) { - /* interchange first with second atom for better - * compression of water molecules - */ - tmp = thiscoord[0]; thiscoord[0] = thiscoord[3]; - thiscoord[3] = tmp; - tmp = thiscoord[1]; thiscoord[1] = thiscoord[4]; - thiscoord[4] = tmp; - tmp = thiscoord[2]; thiscoord[2] = thiscoord[5]; - thiscoord[5] = tmp; - is_small = 1; - } - } - tmpcoord[0] = thiscoord[0] - minint[0]; - tmpcoord[1] = thiscoord[1] - minint[1]; - tmpcoord[2] = thiscoord[2] - minint[2]; - if (bitsize == 0) { - encodebits(buf2, bitsizeint[0], tmpcoord[0]); - encodebits(buf2, bitsizeint[1], tmpcoord[1]); - encodebits(buf2, bitsizeint[2], tmpcoord[2]); - } else { - encodeints(buf2, 3, bitsize, sizeint, tmpcoord); - } - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - thiscoord = thiscoord + 3; - i++; - - run = 0; - if (is_small == 0 && is_smaller == -1) - is_smaller = 0; - while (is_small && run < 8*3) { - tmpsum=0; - for(j=0;j<3;j++) { - tmp=thiscoord[j] - prevcoord[j]; - tmpsum+=tmp*tmp; - } - if (is_smaller == -1 && tmpsum >= smaller * smaller) { - is_smaller = 0; - } - - tmpcoord[run++] = thiscoord[0] - prevcoord[0] + smallnum; - tmpcoord[run++] = thiscoord[1] - prevcoord[1] + smallnum; - tmpcoord[run++] = thiscoord[2] - prevcoord[2] + smallnum; - - prevcoord[0] = thiscoord[0]; - prevcoord[1] = thiscoord[1]; - prevcoord[2] = thiscoord[2]; - - i++; - thiscoord = thiscoord + 3; - is_small = 0; - if (i < size && - abs(thiscoord[0] - prevcoord[0]) < smallnum && - abs(thiscoord[1] - prevcoord[1]) < smallnum && - abs(thiscoord[2] - prevcoord[2]) < smallnum) { - is_small = 1; - } - } - if (run != prevrun || is_smaller != 0) { - prevrun = run; - encodebits(buf2, 1, 1); /* flag the change in run-length */ - encodebits(buf2, 5, run+is_smaller+1); - } else { - encodebits(buf2, 1, 0); /* flag the fact that runlength did not change */ - } - for (k=0; k < run; k+=3) { - encodeints(buf2, 3, smallidx, sizesmall, &tmpcoord[k]); - } - if (is_smaller != 0) { - smallidx += is_smaller; - if (is_smaller < 0) { - smallnum = smaller; - smaller = magicints[smallidx-1] / 2; - } else { - smaller = smallnum; - smallnum = magicints[smallidx] / 2; - } - sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; - } - } - if (buf2[1] != 0) buf2[0]++; - xdrfile_write_int(buf2,1,xfp); /* buf2[0] holds the length in bytes */ - tmp=xdrfile_write_opaque((char *)&(buf2[3]),(unsigned int)buf2[0],xfp); - if(tmp==(unsigned int)buf2[0]) - return size; - else - return -1; -} - - -/* Dont try do document Fortran interface, since - * Doxygen barfs at the F77_FUNC macro - */ -#ifndef DOXYGEN - -/************************************************************* - * Fortran77 interface for reading/writing portable data * - * The routine are not threadsafe when called from Fortran * - * (as they are when called from C) unless you compile with * - * this file with posix thread support. * - * Note that these are not multithread-safe. * - *************************************************************/ -#define MAX_FORTRAN_XDR 1024 -static XDRFILE *f77xdr[MAX_FORTRAN_XDR]; /* array of file handles */ -static int f77init = 1; /* zero array first time */ - -/* internal to this file: C<-->Fortran string conversion */ -static int ftocstr(char *dest, int dest_len, char *src, int src_len); -static int ctofstr(char *dest, int dest_len, char *src); - - -void -F77_FUNC(xdropen,XDROPEN)(int *fid, char *filename, char *mode, - int fn_len, int mode_len) -{ - char cfilename[512]; - char cmode[5]; - int i; - - /* zero array at first invocation */ - if(f77init) { - for(i=0;i= src && *p == ' ' ); - srclen = p - src + 1; - destlen--; - dest[0] = 0; - if (srclen > destlen) - return 1; - while (srclen--) - (*dest++ = *src++); - *dest = '\0'; - return 0; -} - - -static int ctofstr(char *dest, int destlen, char *src) -{ - while (destlen && *src) { - *dest++ = *src++; - destlen--; - } - while (destlen--) - *dest++ = ' '; - return 0; -} - - -void -F77_FUNC(xdrrstring,XDRRSTRING)(int *fid, char *str, int *ret, int len) -{ - char *cstr; - - if((cstr=(char*)malloc((len+1)*sizeof(char)))==NULL) { - *ret = 0; - return; - } - if (ftocstr(cstr, len+1, str, len)) { - *ret = 0; - free(cstr); - return; - } - - *ret = xdrfile_read_string(cstr, len+1,f77xdr[*fid]); - ctofstr( str, len , cstr); - free(cstr); -} - -void -F77_FUNC(xdrwstring,XDRWSTRING)(int *fid, char *str, int *ret, int len) -{ - char *cstr; - - if((cstr=(char*)malloc((len+1)*sizeof(char)))==NULL) { - *ret = 0; - return; - } - if (ftocstr(cstr, len+1, str, len)) { - *ret = 0; - free(cstr); - return; - } - - *ret = xdrfile_write_string(cstr, f77xdr[*fid]); - ctofstr( str, len , cstr); - free(cstr); -} - -void -F77_FUNC(xdrropaque,XDRROPAQUE)(int *fid, char *data, int *ndata, int *ret) -{ - *ret = xdrfile_read_opaque(data,*ndata,f77xdr[*fid]); -} - -void -F77_FUNC(xdrwopaque,XDRWOPAQUE)(int *fid, char *data, int *ndata, int *ret) -{ - *ret = xdrfile_write_opaque(data,*ndata,f77xdr[*fid]); -} - - -/* Write single-precision compressed 3d coordinates */ -void -F77_FUNC(xdrccs,XDRCCS)(int *fid, float *data, int *ncoord, - float *precision, int *ret) -{ - *ret = xdrfile_compress_coord_float(data,*ncoord,*precision,f77xdr[*fid]); -} - - -/* Read single-precision compressed 3d coordinates */ -void -F77_FUNC(xdrdcs,XDRDCS)(int *fid, float *data, int *ncoord, - float *precision, int *ret) -{ - *ret = xdrfile_decompress_coord_float(data,ncoord,precision,f77xdr[*fid]); -} - - -/* Write compressed 3d coordinates from double precision data */ -void -F77_FUNC(xdrccd,XDRCCD)(int *fid, double *data, int *ncoord, - double *precision, int *ret) -{ - *ret = xdrfile_compress_coord_double(data,*ncoord,*precision,f77xdr[*fid]); -} - -/* Read compressed 3d coordinates into double precision data */ -void -F77_FUNC(xddcd,XDRDCD)(int *fid, double *data, int *ncoord, - double *precision, int *ret) -{ - *ret = xdrfile_decompress_coord_double(data,ncoord,precision,f77xdr[*fid]); -} - - - - - - - -#endif /* DOXYGEN */ - -/************************************************************* - * End of higher-level routines - dont change things below! * - *************************************************************/ - - - - - - - - - - - - - - - - - - - - -/************************************************************* - * The rest of this file contains our own implementation * - * of the XDR calls in case you are compiling without them. * - * You do NOT want to change things here since it would make * - * things incompatible with the standard RPC/XDR routines. * - *************************************************************/ -#ifndef HAVE_RPC_XDR_H - -/* - * What follows is a modified version of the Sun XDR code. For reference - * we include their copyright and license: - * - * Sun RPC is a product of Sun Microsystems, Inc. and is provided for - * unrestricted use provided that this legend is included on all tape - * media and as a part of the software program in whole or part. Users - * may copy or modify Sun RPC without charge, but are not authorized - * to license or distribute it to anyone else except as part of a product or - * program developed by the user. - * - * SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE - * WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR - * PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE. - * - * Sun RPC is provided with no support and without any obligation on the - * part of Sun Microsystems, Inc. to assist in its use, correction, - * modification or enhancement. - * - * SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE - * INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC - * OR ANY PART THEREOF. - * - * In no event will Sun Microsystems, Inc. be liable for any lost revenue - * or profits or other special, indirect and consequential damages, even if - * Sun has been advised of the possibility of such damages. - * - * Sun Microsystems, Inc. - * 2550 Garcia Avenue - * Mountain View, California 94043 - */ - -/* INT_MAX is defined in limits.h according to ANSI C */ -#if (INT_MAX > 2147483647) -# error Error: Cannot use builtin XDR support when size of int -# error is larger than 4 bytes. Use your system XDR libraries -# error instead, or modify the source code in xdrfile.c -#endif /* Check for 4 byte int type */ - - - - - -typedef int (*xdrproc_t) (XDR *, void *,...); - -#define xdr_getlong(xdrs, longp) \ - (*(xdrs)->x_ops->x_getlong)(xdrs, longp) -#define xdr_putlong(xdrs, longp) \ - (*(xdrs)->x_ops->x_putlong)(xdrs, longp) -#define xdr_getbytes(xdrs, addr, len) \ - (*(xdrs)->x_ops->x_getbytes)(xdrs, addr, len) -#define xdr_putbytes(xdrs, addr, len) \ - (*(xdrs)->x_ops->x_putbytes)(xdrs, addr, len) - -#define BYTES_PER_XDR_UNIT 4 -static char xdr_zero[BYTES_PER_XDR_UNIT] = {0, 0, 0, 0}; - -static int32_t -xdr_swapbytes(int32_t x) -{ - int32_t y,i; - char *px=(char *)&x; - char *py=(char *)&y; - - for(i=0;i<4;i++) - py[i]=px[3-i]; - - return y; -} - -static int32_t -xdr_htonl(int32_t x) -{ - int s=0x1234; - if( *((char *)&s)==(char)0x34) { - /* smallendian,swap bytes */ - return xdr_swapbytes(x); - } else { - /* bigendian, do nothing */ - return x; - } -} - -static int32_t -xdr_ntohl(int x) -{ - int s=0x1234; - if( *((char *)&s)==(char)0x34) { - /* smallendian, swap bytes */ - return xdr_swapbytes(x); - } else { - /* bigendian, do nothing */ - return x; - } -} - -static int -xdr_int (XDR *xdrs, int *ip) -{ - int32_t i32; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - i32 = (int32_t) *ip; - return xdr_putlong (xdrs, &i32); - - case XDR_DECODE: - if (!xdr_getlong (xdrs, &i32)) - { - return 0; - } - *ip = (int) i32; - case XDR_FREE: - return 1; - } - return 0; -} - -static int -xdr_u_int (XDR *xdrs, unsigned int *up) -{ - uint32_t ui32; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - ui32 = (uint32_t) * up; - return xdr_putlong (xdrs, (int32_t *)&ui32); - - case XDR_DECODE: - if (!xdr_getlong (xdrs, (int32_t *)&ui32)) - { - return 0; - } - *up = (uint32_t) ui32; - case XDR_FREE: - return 1; - } - return 0; -} - -static int -xdr_short (XDR *xdrs, short *sp) -{ - int32_t i32; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - i32 = (int32_t) *sp; - return xdr_putlong (xdrs, &i32); - - case XDR_DECODE: - if (!xdr_getlong (xdrs, &i32)) - { - return 0; - } - *sp = (short) i32; - return 1; - - case XDR_FREE: - return 1; - } - return 0; -} - -static int -xdr_u_short (XDR *xdrs, unsigned short *sp) -{ - uint32_t ui32; - - switch (xdrs->x_op) - { - case XDR_ENCODE: - ui32 = (uint32_t) *sp; - return xdr_putlong (xdrs, (int32_t *)&ui32); - - case XDR_DECODE: - if (!xdr_getlong (xdrs, (int32_t *)&ui32)) - { - return 0; - } - *sp = (unsigned short) ui32; - return 1; - - case XDR_FREE: - return 1; - } - return 0; -} - -static int -xdr_char (XDR *xdrs, char *cp) -{ - int i; - - i = (*cp); - if (!xdr_int (xdrs, &i)) - { - return 0; - } - *cp = i; - return 1; -} - -static int -xdr_u_char (XDR *xdrs, unsigned char *cp) -{ - unsigned int u; - - u = (*cp); - if (!xdr_u_int (xdrs, &u)) - { - return 0; - } - *cp = u; - return 1; -} - -/* - * XDR opaque data - * Allows the specification of a fixed size sequence of opaque bytes. - * cp points to the opaque object and cnt gives the byte length. - */ -static int -xdr_opaque (XDR *xdrs, char *cp, unsigned int cnt) -{ - unsigned int rndup; - static char crud[BYTES_PER_XDR_UNIT]; - - /* - * if no data we are done - */ - if (cnt == 0) - return 1; - - /* - * round byte count to full xdr units - */ - rndup = cnt % BYTES_PER_XDR_UNIT; - if (rndup > 0) - rndup = BYTES_PER_XDR_UNIT - rndup; - - switch (xdrs->x_op) - { - case XDR_DECODE: - if (!xdr_getbytes (xdrs, cp, cnt)) - { - return 0; - } - if (rndup == 0) - return 1; - return xdr_getbytes (xdrs, (char *)crud, rndup); - - case XDR_ENCODE: - if (!xdr_putbytes (xdrs, cp, cnt)) - { - return 0; - } - if (rndup == 0) - return 1; - return xdr_putbytes (xdrs, xdr_zero, rndup); - - case XDR_FREE: - return 1; - } -#undef BYTES_PER_XDR_UNIT - return 0; -} - - -/* - * XDR null terminated ASCII strings - */ -static int -xdr_string (XDR *xdrs, char **cpp, unsigned int maxsize) -{ - char *sp = *cpp; /* sp is the actual string pointer */ - unsigned int size; - unsigned int nodesize; - - /* - * first deal with the length since xdr strings are counted-strings - */ - switch (xdrs->x_op) - { - case XDR_FREE: - if (sp == NULL) - { - return 1; /* already free */ - } - /* fall through... */ - case XDR_ENCODE: - if (sp == NULL) - return 0; - size = strlen (sp); - break; - case XDR_DECODE: - break; - } - if (!xdr_u_int (xdrs, &size)) - { - return 0; - } - if (size > maxsize) - { - return 0; - } - nodesize = size + 1; - - /* - * now deal with the actual bytes - */ - switch (xdrs->x_op) - { - case XDR_DECODE: - if (nodesize == 0) - { - return 1; - } - if (sp == NULL) - *cpp = sp = (char *) malloc (nodesize); - if (sp == NULL) - { - (void) fputs ("xdr_string: out of memory\n", stderr); - return 0; - } - sp[size] = 0; - /* fall into ... */ - - case XDR_ENCODE: - return xdr_opaque (xdrs, sp, size); - - case XDR_FREE: - free (sp); - *cpp = NULL; - return 1; - } - return 0; -} - - - -/* Floating-point stuff */ - -static int -xdr_float(XDR *xdrs, float *fp) -{ - switch (xdrs->x_op) { - - case XDR_ENCODE: - if (sizeof(float) == sizeof(int32_t)) - return (xdr_putlong(xdrs, (int32_t *)fp)); - else if (sizeof(float) == sizeof(int)) { - int32_t tmp = *(int *)fp; - return (xdr_putlong(xdrs, &tmp)); - } - break; - - case XDR_DECODE: - if (sizeof(float) == sizeof(int32_t)) - return (xdr_getlong(xdrs, (int32_t *)fp)); - else if (sizeof(float) == sizeof(int)) { - int32_t tmp; - if (xdr_getlong(xdrs, &tmp)) { - *(int *)fp = tmp; - return (1); - } - } - break; - - case XDR_FREE: - return (1); - } - return (0); -} - - -static int -xdr_double(XDR *xdrs, double *dp) -{ - /* Gromacs detects floating-point stuff at compile time, which is faster */ -#ifdef GROMACS -# ifndef FLOAT_FORMAT_IEEE754 -# error non-IEEE floating point system, or you defined GROMACS yourself... -# endif - int LSW; -# ifdef IEEE754_BIG_ENDIAN_WORD_ORDER - int LSW=1; -# else - int LSW=0; -# endif /* Big endian word order */ -#else - /* Outside Gromacs we rely on dynamic detection of FP order. */ - int LSW; /* Least significant fp word */ - - double x=0.987654321; /* Just a number */ - unsigned char ix = *((char *)&x); - - /* Possible representations in IEEE double precision: - * (S=small endian, B=big endian) - * - * Byte order, Word order, Hex - * S S b8 56 0e 3c dd 9a ef 3f - * B S 3c 0e 56 b8 3f ef 9a dd - * S B dd 9a ef 3f b8 56 0e 3c - * B B 3f ef 9a dd 3c 0e 56 b8 - */ - if(ix==0xdd || ix==0x3f) - LSW=1; /* Big endian word order */ - else if(ix==0xb8 || ix==0x3c) - LSW=0; /* Small endian word order */ - else { /* Catch strange errors */ - fprintf(stderr,"Cannot detect floating-point word order.\n" - "Do you have a non-IEEE system?\n" - "Use system XDR libraries or fix xdr_double().\n"); - abort(); - } -#endif /* end of dynamic detection of fp word order */ - - switch (xdrs->x_op) { - - case XDR_ENCODE: - if (2*sizeof(int32_t) == sizeof(double)) { - int32_t *lp = (int32_t *)dp; - return (xdr_putlong(xdrs, lp+!LSW) && - xdr_putlong(xdrs, lp+LSW)); - } else if (2*sizeof(int) == sizeof(double)) { - int *ip = (int *)dp; - int32_t tmp[2]; - tmp[0] = ip[!LSW]; - tmp[1] = ip[LSW]; - return (xdr_putlong(xdrs, tmp) && - xdr_putlong(xdrs, tmp+1)); - } - break; - - case XDR_DECODE: - if (2*sizeof(int32_t) == sizeof(double)) { - int32_t *lp = (int32_t *)dp; - return (xdr_getlong(xdrs, lp+!LSW) && - xdr_getlong(xdrs, lp+LSW)); - } else if (2*sizeof(int) == sizeof(double)) { - int *ip = (int *)dp; - int32_t tmp[2]; - if (xdr_getlong(xdrs, tmp+!LSW) && - xdr_getlong(xdrs, tmp+LSW)) { - ip[0] = tmp[0]; - ip[1] = tmp[1]; - return (1); - } - } - break; - - case XDR_FREE: - return (1); - } - return (0); -} - - -static int xdrstdio_getlong (XDR *, int32_t *); -static int xdrstdio_putlong (XDR *, int32_t *); -static int xdrstdio_getbytes (XDR *, char *, unsigned int); -static int xdrstdio_putbytes (XDR *, char *, unsigned int); -static unsigned int xdrstdio_getpos (XDR *); -static int xdrstdio_setpos (XDR *, unsigned int); -static void xdrstdio_destroy (XDR *); - -/* - * Ops vector for stdio type XDR - */ -static const struct xdr_ops xdrstdio_ops = - { - xdrstdio_getlong, /* deserialize a long int */ - xdrstdio_putlong, /* serialize a long int */ - xdrstdio_getbytes, /* deserialize counted bytes */ - xdrstdio_putbytes, /* serialize counted bytes */ - xdrstdio_getpos, /* get offset in the stream */ - xdrstdio_setpos, /* set offset in the stream */ - xdrstdio_destroy, /* destroy stream */ - }; - -/* - * Initialize a stdio xdr stream. - * Sets the xdr stream handle xdrs for use on the stream file. - * Operation flag is set to op. - */ -static void -xdrstdio_create (XDR *xdrs, FILE *file, enum xdr_op op) -{ - xdrs->x_op = op; - - xdrs->x_ops = (struct xdr_ops *) &xdrstdio_ops; - xdrs->x_private = (char *) file; -} - -/* - * Destroy a stdio xdr stream. - * Cleans up the xdr stream handle xdrs previously set up by xdrstdio_create. - */ -static void -xdrstdio_destroy (XDR *xdrs) -{ - (void) fflush ((FILE *) xdrs->x_private); - /* xx should we close the file ?? */ -} - -static int -xdrstdio_getlong (XDR *xdrs, int32_t *lp) -{ - int32_t mycopy; - - if (fread ((char *) & mycopy, 4, 1, (FILE *) xdrs->x_private) != 1) - return 0; - *lp = (int32_t) xdr_ntohl (mycopy); - return 1; -} - -static int -xdrstdio_putlong (XDR *xdrs, int32_t *lp) -{ - int32_t mycopy = xdr_htonl (*lp); - lp = &mycopy; - if (fwrite ((char *) lp, 4, 1, (FILE *) xdrs->x_private) != 1) - return 0; - return 1; -} - -static int -xdrstdio_getbytes (XDR *xdrs, char *addr, unsigned int len) -{ - if ((len != 0) && (fread (addr, (int) len, 1, - (FILE *) xdrs->x_private) != 1)) - return 0; - return 1; -} - -static int -xdrstdio_putbytes (XDR *xdrs, char *addr, unsigned int len) -{ - if ((len != 0) && (fwrite (addr, (int) len, 1, - (FILE *) xdrs->x_private) != 1)) - return 0; - return 1; -} - -/* 32 bit fileseek operations */ -static unsigned int -xdrstdio_getpos (XDR *xdrs) -{ - return (unsigned int) ftell ((FILE *) xdrs->x_private); -} - -static int -xdrstdio_setpos (XDR *xdrs, unsigned int pos) -{ - return fseek ((FILE *) xdrs->x_private, pos, 0) < 0 ? 0 : 1; -} - - - -#endif /* HAVE_RPC_XDR_H not defined */ diff --git a/MDANSE/Extensions/xtc/src/xdrfile_trr.c b/MDANSE/Extensions/xtc/src/xdrfile_trr.c deleted file mode 100644 index ce8ffd4fd5..0000000000 --- a/MDANSE/Extensions/xtc/src/xdrfile_trr.c +++ /dev/null @@ -1,532 +0,0 @@ - /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- - * - * $Id$ - * - * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel - * All rights reserved. - * - * Redistribution and use in source and binary forms, with or without - * modification, are permitted provided that the following conditions are met: - * - * 1. Redistributions of source code must retain the above copyright notice, this - * list of conditions and the following disclaimer. - * - * 2. Redistributions in binary form must reproduce the above copyright notice, - * this list of conditions and the following disclaimer in the documentation - * and/or other materials provided with the distribution. - * - * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" - * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE - * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE - * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL - * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR - * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER - * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, - * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE - * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. - */ - -#include -#include - -#ifdef HAVE_CONFIG_H -#include "config.h" -#endif - -#include "xdrfile.h" -#include "xdrfile_trr.h" - -#define BUFSIZE 128 -#define GROMACS_MAGIC 1993 - -typedef struct /* This struct describes the order and the */ -/* sizes of the structs in a trjfile, sizes are given in bytes. */ -{ - mybool bDouble; /* Double precision? */ - int ir_size; /* Backward compatibility */ - int e_size; /* Backward compatibility */ - int box_size; /* Non zero if a box is present */ - int vir_size; /* Backward compatibility */ - int pres_size; /* Backward compatibility */ - int top_size; /* Backward compatibility */ - int sym_size; /* Backward compatibility */ - int x_size; /* Non zero if coordinates are present */ - int v_size; /* Non zero if velocities are present */ - int f_size; /* Non zero if forces are present */ - - int natoms; /* The total number of atoms */ - int step; /* Current step number */ - int nre; /* Backward compatibility */ - float tf; /* Current time */ - float lambdaf; /* Current value of lambda */ - double td; /* Current time */ - double lambdad; /* Current value of lambda */ -} t_trnheader; - -static int nFloatSize(t_trnheader *sh,int *nflsz) -{ - int nflsize=0; - - if (sh->box_size) - nflsize = sh->box_size/(DIM*DIM); - else if (sh->x_size) - nflsize = sh->x_size/(sh->natoms*DIM); - else if (sh->v_size) - nflsize = sh->v_size/(sh->natoms*DIM); - else if (sh->f_size) - nflsize = sh->f_size/(sh->natoms*DIM); - else - return exdrHEADER; - - if (((nflsize != sizeof(float)) && (nflsize != sizeof(double)))) - return exdrHEADER; - - *nflsz = nflsize; - - return exdrOK; -} - -extern int do_trnheader(XDRFILE *xd,mybool bRead,t_trnheader *sh) -{ - int magic=GROMACS_MAGIC; - int nflsz,slen,result; - char *version = "GMX_trn_file"; - char buf[BUFSIZE]; - - if (xdrfile_read_int(&magic,1,xd) != 1) { - /* modification by RTM to return the right EOF code - this is what's happening in the XTC code */ - if (bRead) - return exdrENDOFFILE; - else - return exdrINT; - } - if (magic != GROMACS_MAGIC) - return exdrMAGIC; - if (bRead) - { - if (xdrfile_read_int(&slen,1,xd) != 1) - return exdrINT; - if (slen != strlen(version)+1) - return exdrSTRING; - if (xdrfile_read_string(buf,BUFSIZE,xd) <= 0) - return exdrSTRING; - } - else - { - slen = strlen(version)+1; - if (xdrfile_read_int(&slen,1,xd) != 1) - return exdrINT; - if (xdrfile_write_string(version,xd) != (strlen(version)+1) ) - return exdrSTRING; - } - if (xdrfile_read_int(&sh->ir_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->e_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->box_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->vir_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->pres_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->top_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->sym_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->x_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->v_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->f_size,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->natoms,1,xd) != 1) - return exdrINT; - - if ((result = nFloatSize(sh,&nflsz)) != exdrOK) - return result; - sh->bDouble = (nflsz == sizeof(double)); - - if (xdrfile_read_int(&sh->step,1,xd) != 1) - return exdrINT; - if (xdrfile_read_int(&sh->nre,1,xd) != 1) - return exdrINT; - if (sh->bDouble) - { - if (xdrfile_read_double(&sh->td,1,xd) != 1) - return exdrDOUBLE; - sh->tf = sh->td; - if (xdrfile_read_double(&sh->lambdad,1,xd) != 1) - return exdrDOUBLE; - sh->lambdaf = sh->lambdad; - } - else - { - if (xdrfile_read_float(&sh->tf,1,xd) != 1) - return exdrFLOAT; - sh->td = sh->tf; - if (xdrfile_read_float(&sh->lambdaf,1,xd) != 1) - return exdrFLOAT; - sh->lambdad = sh->lambdaf; - } - - return exdrOK; -} - -static int do_htrn(XDRFILE *xd,mybool bRead,t_trnheader *sh, - matrix box,rvec *x,rvec *v,rvec *f) -{ - double pvd[DIM*DIM]; - double *dx=NULL; - float pvf[DIM*DIM]; - float *fx=NULL; - int i,j; - - if (sh->bDouble) - { - if (sh->box_size != 0) - { - if (!bRead) - { - for(i=0; (ivir_size != 0) - { - if (xdrfile_read_double(pvd,DIM*DIM,xd) != DIM*DIM) - return exdrDOUBLE; - } - - if (sh->pres_size!= 0) - { - if (xdrfile_read_double(pvd,DIM*DIM,xd) != DIM*DIM) - return exdrDOUBLE; - } - - if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0)) { - dx = (double *)calloc(sh->natoms*DIM,sizeof(dx[0])); - if (NULL == dx) - return exdrNOMEM; - } - if (sh->x_size != 0) - { - if (!bRead) - { - for(i=0; (inatoms); i++) - for(j=0; (jnatoms*DIM,xd) == sh->natoms*DIM) - { - if (bRead) - { - for(i=0; (inatoms); i++) - for(j=0; (jv_size != 0) - { - if (!bRead) - { - for(i=0; (inatoms); i++) - for(j=0; (jnatoms*DIM,xd) == sh->natoms*DIM) - { - for(i=0; (inatoms); i++) - for(j=0; (jf_size != 0) - { - if (!bRead) - { - for(i=0; (inatoms); i++) - for(j=0; (jnatoms*DIM,xd) == sh->natoms*DIM) - { - for(i=0; (inatoms); i++) - { - for(j=0; (jx_size != 0) || (sh->v_size != 0) || (sh->f_size != 0)) { - free(dx); - } - } - else - /* Float */ - { - if (sh->box_size != 0) - { - if (!bRead) - { - for(i=0; (ivir_size != 0) - { - if (xdrfile_read_float(pvf,DIM*DIM,xd) != DIM*DIM) - return exdrFLOAT; - } - - if (sh->pres_size!= 0) - { - if (xdrfile_read_float(pvf,DIM*DIM,xd) != DIM*DIM) - return exdrFLOAT; - } - - if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0)) { - fx = (float *)calloc(sh->natoms*DIM,sizeof(fx[0])); - if (NULL == fx) - return exdrNOMEM; - } - if (sh->x_size != 0) - { - if (!bRead) - { - for(i=0; (inatoms); i++) - for(j=0; (jnatoms*DIM,xd) == sh->natoms*DIM) - { - if (bRead) - { - for(i=0; (inatoms); i++) - for(j=0; (jv_size != 0) - { - if (!bRead) - { - for(i=0; (inatoms); i++) - for(j=0; (jnatoms*DIM,xd) == sh->natoms*DIM) - { - for(i=0; (inatoms); i++) - for(j=0; (jf_size != 0) - { - if (!bRead) - { - for(i=0; (inatoms); i++) - for(j=0; (jnatoms*DIM,xd) == sh->natoms*DIM) - { - for(i=0; (inatoms); i++) - for(j=0; (jx_size != 0) || (sh->v_size != 0) || (sh->f_size != 0)) { - free(fx); - } - } - return exdrOK; -} - -static int do_trn(XDRFILE *xd,mybool bRead,int *step,float *t,float *lambda, - matrix box,int *natoms,rvec *x,rvec *v,rvec *f) -{ - t_trnheader *sh; - int result; - - sh = (t_trnheader *)calloc(1,sizeof(*sh)); - - if (!bRead) { - sh->box_size = (NULL != box) ? sizeof(matrix):0; - sh->x_size = ((NULL != x) ? (*natoms*sizeof(x[0])):0); - sh->v_size = ((NULL != v) ? (*natoms*sizeof(v[0])):0); - sh->f_size = ((NULL != f) ? (*natoms*sizeof(f[0])):0); - sh->natoms = *natoms; - sh->step = *step; - sh->nre = 0; - sh->td = *t; - sh->lambdad = *lambda; - sh->tf = *t; - sh->lambdaf = *lambda; - } - if ((result = do_trnheader(xd,bRead,sh)) != exdrOK) - return result; - - if (bRead) { - *natoms = sh->natoms; - *step = sh->step; - *t = sh->td; - *lambda = sh->lambdad; - } - if ((result = do_htrn(xd,bRead,sh,box,x,v,f)) != exdrOK) - return result; - - free(sh); - - return exdrOK; -} - -/************************************************************ - * - * The following routines are the exported ones - * - ************************************************************/ - -int read_trr_natoms(char *fn,int *natoms) -{ - XDRFILE *xd; - t_trnheader sh; - int result; - - xd = xdrfile_open(fn,"r"); - if (NULL == xd) - return exdrFILENOTFOUND; - if ((result = do_trnheader(xd,1,&sh)) != exdrOK) { - xdrfile_close(xd); - return result; - } - xdrfile_close(xd); - *natoms = sh.natoms; - - return exdrOK; -} - -int read_trr_nframes(char *fn, unsigned long *nframes) { - XDRFILE *xd; - int result, step; - float time, lambda; - int natoms; - matrix box; - rvec *x; - *nframes = 0; - - read_trr_natoms(fn, &natoms); - x = malloc(natoms * sizeof(*x)); - - xd = xdrfile_open(fn, "r"); - if (NULL == xd) - return exdrFILENOTFOUND; - - do { - result = read_trr(xd, natoms, &step, &time, &lambda, - box, x, NULL, NULL); - if (exdrENDOFFILE != result) { - (*nframes)++; - } - } while (result == exdrOK); - - xdrfile_close(xd); - free(x); - return exdrOK; -} - -int write_trr(XDRFILE *xd,int natoms,int step,float t,float lambda, - matrix box,rvec *x,rvec *v,rvec *f) -{ - return do_trn(xd,0,&step,&t,&lambda,box,&natoms,x,v,f); -} - -int read_trr(XDRFILE *xd,int natoms,int *step,float *t,float *lambda, - matrix box,rvec *x,rvec *v,rvec *f) -{ - return do_trn(xd,1,step,t,lambda,box,&natoms,x,v,f); -} diff --git a/MDANSE/Extensions/xtc/src/xdrfile_xtc.c b/MDANSE/Extensions/xtc/src/xdrfile_xtc.c deleted file mode 100644 index c084f69d9f..0000000000 --- a/MDANSE/Extensions/xtc/src/xdrfile_xtc.c +++ /dev/null @@ -1,164 +0,0 @@ -/* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- - * - * $Id$ - * - * Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel - * All rights reserved. - * - * Redistribution and use in source and binary forms, with or without - * modification, are permitted provided that the following conditions are met: - * - * 1. Redistributions of source code must retain the above copyright notice, this - * list of conditions and the following disclaimer. - * - * 2. Redistributions in binary form must reproduce the above copyright notice, - * this list of conditions and the following disclaimer in the documentation - * and/or other materials provided with the distribution. - * - * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" - * AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE - * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE - * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE - * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL - * DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR - * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER - * CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, - * OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE - * OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. - */ - -#include -#include "xdrfile.h" -#include "xdrfile_xtc.h" - -#define MAGIC 1995 - -enum { FALSE, TRUE }; - -static int xtc_header(XDRFILE *xd,int *natoms,int *step,float *time,mybool bRead) -{ - int result,magic,n=1; - - /* Note: read is same as write. He he he */ - magic = MAGIC; - if ((result = xdrfile_write_int(&magic,n,xd)) != n) - { - if (bRead) - return exdrENDOFFILE; - else - return exdrINT; - } - if (magic != MAGIC) - return exdrMAGIC; - if ((result = xdrfile_write_int(natoms,n,xd)) != n) - return exdrINT; - if ((result = xdrfile_write_int(step,n,xd)) != n) - return exdrINT; - if ((result = xdrfile_write_float(time,n,xd)) != n) - return exdrFLOAT; - - return exdrOK; -} - -static int xtc_coord(XDRFILE *xd,int *natoms,matrix box,rvec *x,float *prec, - mybool bRead) -{ - int i,j,result; - - /* box */ - result = xdrfile_read_float(box[0],DIM*DIM,xd); - if (DIM*DIM != result) - return exdrFLOAT; - else - { - if (bRead) - { - result = xdrfile_decompress_coord_float(x[0],natoms,prec,xd); - if (result != *natoms) - return exdr3DX; - } - else - { - result = xdrfile_compress_coord_float(x[0],*natoms,*prec,xd); - if (result != *natoms) - return exdr3DX; - } - } - return exdrOK; -} - -int read_xtc_natoms(char *fn,int *natoms) -{ - XDRFILE *xd; - int step,result; - float time; - - xd = xdrfile_open(fn,"r"); - if (NULL == xd) - return exdrFILENOTFOUND; - result = xtc_header(xd,natoms,&step,&time,TRUE); - xdrfile_close(xd); - - return result; -} - -int read_xtc_nframes(char* fn, unsigned long *nframes) { - XDRFILE *xd; - int result, step; - float time; - int natoms; - matrix box; - rvec *x; - float prec; - *nframes = 0; - - read_xtc_natoms(fn, &natoms); - x = malloc(natoms * sizeof(*x)); - - xd = xdrfile_open(fn, "r"); - if (NULL == xd) - return exdrFILENOTFOUND; - - do { - result = read_xtc(xd, natoms, &step, &time, box, x, &prec); - if (exdrENDOFFILE != result) { - (*nframes)++; - } - } while (result == exdrOK); - - xdrfile_close(xd); - free(x); - return exdrOK; -} - -int read_xtc(XDRFILE *xd, - int natoms,int *step,float *time, - matrix box,rvec *x,float *prec) -/* Read subsequent frames */ -{ - int result; - - if ((result = xtc_header(xd,&natoms,step,time,TRUE)) != exdrOK) - return result; - - if ((result = xtc_coord(xd,&natoms,box,x,prec,1)) != exdrOK) - return result; - - return exdrOK; -} - -int write_xtc(XDRFILE *xd, - int natoms,int step,float time, - matrix box,rvec *x,float prec) -/* Write a frame to xtc file */ -{ - int result; - - if ((result = xtc_header(xd,&natoms,&step,&time,FALSE)) != exdrOK) - return result; - - if ((result = xtc_coord(xd,&natoms,box,x,&prec,0)) != exdrOK) - return result; - - return exdrOK; -} diff --git a/MDANSE/Extensions/xtc/trr.pyx b/MDANSE/Extensions/xtc/trr.pyx deleted file mode 100644 index e2c48a09b7..0000000000 --- a/MDANSE/Extensions/xtc/trr.pyx +++ /dev/null @@ -1,774 +0,0 @@ -# cython: c_string_type=str, c_string_encoding=ascii -############################################################################## -# MDTraj: A Python Library for Loading, Saving, and Manipulating -# Molecular Dynamics Trajectories. -# Copyright 2012-2013 Stanford University and the Authors -# -# Authors: Robert McGibbon -# Contributors: -# -# MDTraj is free software: you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License as -# published by the Free Software Foundation, either version 2.1 -# of the License, or (at your option) any later version. -# -# This library is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with MDTraj. If not, see . -############################################################################## - - -############################################################################### -# Imports -############################################################################### - -import os -import warnings - -import numpy as np - -cimport numpy as np - -np.import_array() - -from MDANSE.mdtraj.utils import cast_indices, ensure_type - -cimport xdrlib - -cimport trrlib -from libc.stdio cimport SEEK_CUR, SEEK_SET - -ctypedef np.npy_int64 int64_t - -__all__ = ['TRRTrajectoryFile'] - -############################################################################### -# globals -############################################################################### - -cdef int _EXDROK = 0 # OK -cdef int _EXDRENDOFFILE = 11 # End of file -_EXDR_ERROR_MESSAGES = { - 1: "Header", - 2: "String", - 3: "Double", - 4: "Integer", - 5: "Float", - 6: "Unsigned integer", - 7: "Compressed 3d coordinate", - 8: "Closing file", - 9: " Magic number", - 10: 'Not enough memory', - 12: "File not found" -} - -# numpy variable types include the specific numpy of bytes of each, but the c -# variables in our interface file don't. this could get bad if we're on a wierd -# machine, so lets make sure first -if sizeof(int) != sizeof(np.int32_t): - raise RuntimeError('Integers on your compiler are not 32 bits. This is not good.') -if sizeof(float) != sizeof(np.float32_t): - raise RuntimeError('Floats on your compiler are not 32 bits. This is not good') - -############################################################################### -# Code -############################################################################### - -def load_trr(filename, top=None, stride=None, atom_indices=None, frame=None): - """load_trr(filename, top=None, stride=None, atom_indices=None, frame=None) - - Load a Gromacs TRR file from disk. - - The .trr format is a cross-platform compressed binary trajectory format - produced by the gromacs software that stores atomic coordinates, box - vectors, and time information. - - Parameters - ---------- - filename : str - Filename of TRR trajectory file. - top : {str, Trajectory, Topology} - The TRR format does not contain topology information. Pass in either the - path to a pdb file, a trajectory, or a topology to supply this information. - stride : int, default=None - Only read every stride-th frame - atom_indices : array_like, optional - If not none, then read only a subset of the atoms coordinates from the - file. This may be slightly slower than the standard read because it - requires an extra copy, but will save memory. - frame : int, optional - Use this option to load only a single frame from a trajectory on disk. - If frame is None, the default, the entire trajectory will be loaded. - If supplied, ``stride`` will be ignored. - - Examples - -------- - >>> import mdtraj as md # doctest: +SKIP - >>> traj = md.load_trr('output.trr', top='topology.pdb') # doctest: +SKIP - >>> print traj # doctest: +SKIP - # doctest: +SKIP - - Returns - ------- - trajectory : md.Trajectory - The resulting trajectory, as an md.Trajectory object. - - See Also - -------- - mdtraj.TRRTrajectoryFile : Low level interface to TRR files - """ - # we make it not required in the signature, but required here. although this - # is a little wierd, its good because this function is usually called by a - # dispatch from load(), where top comes from **kwargs. So if its not supplied - # we want to give the user an informative error message - from mdtraj.core.trajectory import Trajectory, _parse_topology - if top is None: - raise ValueError('"top" argument is required for load_trr') - - if not isinstance(filename, (str, os.PathLike)): - raise TypeError('filename must be of type string for load_trr. ' - 'you supplied %s' % type(filename)) - - topology = _parse_topology(top) - atom_indices = cast_indices(atom_indices) - with TRRTrajectoryFile(str(filename), 'r') as f: - if frame is not None: - f.seek(frame) - n_frames = 1 - else: - n_frames = None - - return f.read_as_traj(topology, n_frames=n_frames, stride=stride, - atom_indices=atom_indices) - - -cdef class TRRTrajectoryFile(object): - """TRRTrajectoryFile(filename, mode='r', force_overwrite=True, **kwargs) - - Interface for reading and writing to a GROMACS TRR file. - This is a file-like objec that supports both reading and writing. - It also supports the context manager protocol, so you can use it - with the python 'with' statement. - - The conventional units in the TRR file are nanometers and picoseconds. - The format only supports saving coordinates, the time, the md step, - and the unit cell parametrs (box vectors) - - Parameters - ---------- - filename : str - The filename to open. A path to a file on disk. - mode : {'r', 'w'} - The mode in which to open the file, either 'r' for read or 'w' for write. - force_overwrite : bool - If opened in write mode, and a file by the name of `filename` already - exists on disk, should we overwrite it? - - Other Parameters - ---------------- - min_chunk_size : int, default=100 - In read mode, we need to allocate a buffer in which to store the data - without knowing how many frames are in the file. This parameter is the - minimum size of the buffer to allocate. - chunk_size_multiplier, int, default=1.5 - In read mode, we need to allocate a buffer in which to store the data - without knowing how many frames are in the file. We can *guess* this - information based on the size of the file on disk, but it's not perfect. - This parameter inflates the guess by a multiplicative factor. - - Examples - -------- - >>> # load up the data from a trr - >>> with TRRTrajectoryFile('traj.trr') as f: - >>> xyz, time, step, box, lambdas = f.read() - - See Also - -------- - mdtraj.load_trr : High-level wrapper that returns a ``md.Trajectory`` - """ - cdef trrlib.XDRFILE* fh - cdef str filename - cdef int n_atoms # number of atoms in the file - cdef int64_t n_frames # numnber of frames in the file, cached - cdef int64_t frame_counter # current position in the file, in read mode - cdef char is_open # is the file handle currently open? - cdef int64_t approx_n_frames # appriximate number of frames in the file, as guessed based on its size - cdef char* mode # mode in which the file is open, either 'r' or 'w' - cdef int min_chunk_size - cdef float chunk_size_multiplier - cdef char with_unitcell # used in mode='w' to know if we're writing unitcells or nor - cdef readonly char* distance_unit - cdef np.ndarray _offsets - cdef int has_velocities - cdef int has_forces - - def __cinit__(self, char* filename, char* mode='r', force_overwrite=True, **kwargs): - """Open a GROMACS TRR file for reading/writing. - """ - self.distance_unit = 'nanometers' - self.is_open = False - self.frame_counter = 0 - self.n_frames = -1 - self.filename = filename - self._offsets = None - - if str(mode) == 'r': - self.n_atoms = 0 - if not os.path.exists(filename): - raise IOError("The file '%s' doesn't exist" % filename) - trrlib.read_trr_natoms(filename, &self.n_atoms) - if self.n_atoms <= 0: - raise IOError('Malformed TRR file. Number of atoms <= 0. ' - 'Are you sure this is a valid GROMACS TRR file?') - - self.fh = trrlib.xdrfile_open(filename, b'r') - if self.fh is NULL: - raise IOError('File not found: "%s"' % filename) - - # check for velocities/forces; store number found - self.has_velocities = -1 - self.has_forces = -1 - self.has_velocities, self.has_forces = self._check_has_velocities_forces() - if self.has_velocities < 0 or self.has_forces < 0: - raise RuntimeError("Could not determine whether velocities" - " or forces are present!") - - self.approx_n_frames = self._estimate_n_frames_from_filesize(os.stat(filename).st_size) - - self.min_chunk_size = max(kwargs.pop('min_chunk_size', 100), 1) - self.chunk_size_multiplier = max(kwargs.pop('chunk_size_multiplier', 1.5), 0.01) - - elif str(mode) == 'w': - if force_overwrite and os.path.exists(filename): - os.unlink(filename) - if not force_overwrite and os.path.exists(filename): - raise IOError('"%s" already exists' % filename) - - self.fh = trrlib.xdrfile_open(filename, 'w') - if self.fh is NULL: - raise IOError('Unable to open file "%s"' % filename) - else: - raise ValueError('mode must be one of "r" or "w". ' - 'you supplied %s' % mode) - - for key in kwargs.keys(): - warnings.warn('kwarg "%s" was not recognized or processed' % key) - - self.is_open = True - self.mode = mode - - def _check_has_velocities_forces(self): - # return values are nonzero if the file contains velocities/forces - cdef trrlib.t_trnheader header - cdef int frame_size, header_size - cdef int64_t n_frames, old_pos - - old_pos = xdrlib.xdr_tell(self.fh) - try: - xdrlib.xdr_seek(self.fh, 0, SEEK_SET) - if trrlib.do_trnheader(self.fh, 1, &header) != 0: - raise RuntimeError("could not read header of first frame!") - finally: - xdrlib.xdr_seek(self.fh, old_pos, SEEK_SET) - - has_velocities = header.v_size - has_forces = header.f_size - return has_velocities, has_forces - - def _estimate_n_frames_from_filesize(self, filesize): - # read the first header, sum the size of all data fields and extrapolate. - cdef trrlib.t_trnheader header - cdef int frame_size, header_size - cdef int64_t n_frames, old_pos - - old_pos = xdrlib.xdr_tell(self.fh) - try: - xdrlib.xdr_seek(self.fh, 0, SEEK_SET) - if trrlib.do_trnheader(self.fh, 1, &header) != 0: - raise RuntimeError("could not read header of first frame!") - finally: - xdrlib.xdr_seek(self.fh, old_pos, SEEK_SET) - - header_size = xdrlib.xdr_tell(self.fh) - frame_size = sum(( &header)[i] for i in range(1, 11)) - n_frames = filesize / (frame_size + header_size) - - return n_frames - - def __dealloc__(self): - self.close() - - def close(self): - """Close the TRR file""" - if self.is_open: - trrlib.xdrfile_close(self.fh) - self.is_open = False - - def read(self, n_frames=None, stride=None, atom_indices=None): - """read(n_frames=None, stride=None, atom_indices=None) - - Read data from a TRR file - - Parameters - ---------- - n_frames : int, None - The number of frames you would like to read from the file. - If None, all of the remaining frames will be loaded. - stride : int, optional - Read only every stride-th frame. - atom_indices : array_like, optional - If not none, then read only a subset of the atoms coordinates from the - file. This may be slightly slower than the standard read because it required - an extra copy, but will save memory. - - Returns - ------- - xyz : np.ndarray, shape=(n_frames, n_atoms, 3), dtype=np.float32 - The cartesian coordinates, in nanometers - time : np.ndarray, shape=(n_frames), dtype=np.float32 - The simulation time, in picoseconds, corresponding to each frame - step : np.ndarray, shape=(n_frames), dtype=np.int32 - The step in the simulation corresponding to each frame - box : np.ndarray, shape=(n_frames, 3, 3), dtype=np.float32 - The box vectors in each frame. - lambd : np.ndarray, shape=(n_frames), dtype=np.float32 - The alchemical lambda value of each frame. - - Notes - ----- - The TRR format DOES support saving velocities and forces, but those - fields are not read (or written) by the current implementation of this - wrapper. However, this functionality is accessible in the internal - TRRTrajectoryFile._read()/._write() methods. - """ - if not str(self.mode) == 'r': - raise ValueError('read() is only available when file is opened in mode="r"') - if not self.is_open: - raise IOError('file must be open to read from it.') - - stride = int(stride) if stride is not None else 1 - - if n_frames is not None: - # if they supply the number of frames they want, that's easy - if not int(n_frames) == n_frames: - raise ValueError('n_frames must be an int, you supplied "%s"' % n_frames) - # vel and forces will be `None` here, but must be unpacked - xyz, time, step, box, lambd, vel, forces = \ - self._read(int(n_frames), atom_indices, stride=stride) - if np.all(np.logical_and(box < 1e-10, box > -1e-10)): - box = None - return xyz, time, step, box, lambd - - # if they want ALL of the remaining frames, we need to guess at the chunk - # size, and then check the exit status to make sure we're really at the EOF - all_xyz, all_time, all_step, all_box, all_lambd = [], [], [], [], [] - - while True: - # guess the size of the chunk to read, based on how many frames we - # think are in the file and how many we've currently read - chunk = max(abs(int((self.approx_n_frames - self.frame_counter) * self.chunk_size_multiplier)), - self.min_chunk_size) - - xyz, time, step, box, lambd, vel, forces = \ - self._read(chunk, atom_indices, stride=stride) - if len(xyz) <= 0: - break - - all_xyz.append(xyz) - all_time.append(time) - all_step.append(step) - all_box.append(box) - all_lambd.append(lambd) - - all_xyz = np.concatenate(all_xyz) - all_time = np.concatenate(all_time) - all_step = np.concatenate(all_step) - all_box = np.concatenate(all_box) - all_lambd = np.concatenate(all_lambd) - if np.all(np.logical_and(all_box < 1e-10, all_box > -1e-10)): - all_box = None - return all_xyz, all_time, all_step, all_box, all_lambd - - def _read(self, int64_t n_frames, atom_indices, - bint get_velocities=False, get_forces=False, stride=1): - """Read a specified number of TRR frames from the buffer""" - - cdef int64_t i = 0 - cdef int status = _EXDROK - cdef int status_seek = _EXDROK - cdef int n_atoms_to_read - cdef bint efficient_striding = stride > 1 and self._offsets is not None - - # check that velocities/forces are present if requested - if get_velocities and self.has_velocities == 0: - raise RuntimeError("Velocities requested, but none in file") - if get_forces and self.has_forces == 0: - raise RuntimeError("Forces requested, but none in file") - - if atom_indices is None: - n_atoms_to_read = self.n_atoms - elif isinstance(atom_indices, slice): - n_atoms_to_read = len(np.arange(self.n_atoms)[atom_indices]) - else: - atom_indices = np.asarray(atom_indices) - if min(atom_indices) < 0: - raise ValueError('atom_indices should be zero indexed. you gave an index less than zero') - if max(atom_indices) >= self.n_atoms: - raise ValueError('atom indices should be zero indexed. you gave an index bigger than the number of atoms') - n_atoms_to_read = len(atom_indices) - - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] xyz = \ - np.empty((n_frames, n_atoms_to_read, 3), dtype=np.float32) - cdef np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] time = \ - np.empty(n_frames, dtype=np.float32) - cdef np.ndarray[ndim=1, dtype=np.int32_t, mode='c'] step = \ - np.empty(n_frames, dtype=np.int32) - cdef np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] lambd = \ - np.empty(n_frames, dtype=np.float32) - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] box = \ - np.empty((n_frames, 3, 3), dtype=np.float32) - - # striding dummy, only used if efficient_striding is false or at the end of the file. - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] xyz_stride = \ - np.empty([1, n_atoms_to_read, 3], dtype=np.float32) - cdef np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] time_stride = \ - np.empty(1, dtype=np.float32) - cdef np.ndarray[ndim=1, dtype=np.int32_t, mode='c'] step_stride = \ - np.empty(1, dtype=np.int32) - cdef np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] lambd_stride = \ - np.empty(1, dtype=np.float32) - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] box_stride = \ - np.empty((1, 3, 3), dtype=np.float32) - - # only used if get_velocities/get_forces is True - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] vel - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] forces - - # only used if atom_indices is given - cdef np.ndarray[dtype=np.float32_t, ndim=2] xyz_buffer - cdef np.ndarray[dtype=np.float32_t, ndim=2] vel_buffer - cdef np.ndarray[dtype=np.float32_t, ndim=2] forces_buffer - if atom_indices is not None: - xyz_buffer = np.zeros((self.n_atoms, 3), dtype=np.float32) - vel_buffer = np.zeros((self.n_atoms, 3), dtype=np.float32) - forces_buffer = np.zeros((self.n_atoms, 3), dtype=np.float32) - - if get_velocities: - vel = np.empty((n_frames, n_atoms_to_read, 3), dtype=np.float32) - if get_forces: - forces = np.empty((n_frames, n_atoms_to_read, 3), dtype=np.float32) - - - while (i < n_frames) and (status != _EXDRENDOFFILE): - if atom_indices is None: - frame_vel = NULL - if get_velocities: - frame_vel = &vel[i,0,0] - frame_forces = NULL - if get_forces: - frame_forces = &forces[i,0,0] - status = trrlib.read_trr(self.fh, self.n_atoms, - &step[i], - &time[i], &lambd[i], - &box[i,0,0], - &xyz[i,0,0], - frame_vel, frame_forces) - else: - frame_vel = NULL - if get_velocities: - frame_vel = &vel_buffer[0,0] - frame_forces = NULL - if get_forces: - frame_forces = &forces_buffer[0,0] - status = trrlib.read_trr(self.fh, self.n_atoms, - &step[i], - &time[i], &lambd[i], - &box[i,0,0], - &xyz_buffer[0,0], - frame_vel, frame_forces) - xyz[i, :, :] = xyz_buffer[atom_indices, :] - if get_velocities: - vel[i, :, :] = vel_buffer[atom_indices, :] - if get_forces: - forces[i, :, :] = forces_buffer[atom_indices, :] - - if status != _EXDRENDOFFILE and status != _EXDROK: - raise RuntimeError('TRR read error: %s' % _EXDR_ERROR_MESSAGES.get(status, 'unknown')) - i += 1 - - if stride > 1: - if efficient_striding and self.frame_counter + stride < len(self): - self.seek(stride, whence=1) - else: - for _ in range(stride - 1): - seek_status = trrlib.read_trr(self.fh, self.n_atoms, - &step_stride[0], - &time_stride[0], - &lambd_stride[0], - &box_stride[0,0,0], - &xyz_stride[0,0,0], - NULL, NULL) - if seek_status != _EXDROK: - break - - if status == _EXDRENDOFFILE: - xyz = xyz[:i-1] - box = box[:i-1] - time = time[:i-1] - step = step[:i-1] - lambd = lambd[:i-1] - if get_velocities: - vel = vel[:i-1] - if get_forces: - forces = forces[:i-1] - - # if we are using seek, the framecounter already points to the right absolute position, - # otherwise we increment the counter relatively - if not efficient_striding: - self.frame_counter += i - - vel_return = vel if get_velocities else None - forces_return = forces if get_forces else None - - return xyz, time, step, box, lambd, vel_return, forces_return - - def write(self, xyz, time=None, step=None, box=None, lambd=None): - """write(xyz, time=None, step=None, box=None, lambd=None) - - Write data to a TRR file - - Parameters - ---------- - xyz : np.ndarray, dtype=np.float32, shape=(n_frames, n_atoms, 3) - The cartesian coordinates of the atoms, in nanometers - time : np.ndarray, dtype=float32, shape=(n_frames), optional - The simulation time corresponding to each frame, in picoseconds. - If not supplied, the numbers 0..n_frames will be written. - step : np.ndarray, dtype=int32, shape=(n_frames), optional - The simulation timestep corresponding to each frame, in steps. - If not supplied, the numbers 0..n_frames will be written - box : np.ndarray, dtype=float32, shape=(n_frames, 3, 3), optional - The periodic box vectors of the simulation in each frame, in nanometers. - If not supplied, the vectors (1,0,0), (0,1,0) and (0,0,1) will - be written for each frame. - lambd : np.ndarray, dtype=np.float32, shape=(n_frames), optional - The alchemical lambda value at each frame. If not supplied, all - zeros will be written. - """ - if str(self.mode) != 'w': - raise ValueError('write() is only available when the file is opened in mode="w"') - - # do typechecking, and then dispatch to the c level function - xyz = ensure_type(xyz, dtype=np.float32, ndim=3, name='xyz', can_be_none=False, - add_newaxis_on_deficient_ndim=True, warn_on_cast=False) - n_frames = len(xyz) - time = ensure_type(time, dtype=np.float32, ndim=1, name='time', can_be_none=True, - shape=(n_frames,), add_newaxis_on_deficient_ndim=True, - warn_on_cast=False) - step = ensure_type(step, dtype=np.int32, ndim=1, name='step', can_be_none=True, - shape=(n_frames,), add_newaxis_on_deficient_ndim=True, - warn_on_cast=False) - box = ensure_type(box, dtype=np.float32, ndim=3, name='box', can_be_none=True, - shape=(n_frames, 3, 3), add_newaxis_on_deficient_ndim=True, - warn_on_cast=False) - lambd = ensure_type(lambd, dtype=np.float32, ndim=1, name='lambd', can_be_none=True, - shape=(n_frames,), add_newaxis_on_deficient_ndim=True, - warn_on_cast=False) - - if self.frame_counter == 0: - self.n_atoms = xyz.shape[1] - self.with_unitcell = (box is not None) - else: - if not self.n_atoms == xyz.shape[1]: - raise ValueError("This file has %d atoms, but you're now trying to write %d atoms" % (self.n_atoms, xyz.shape[1])) - if self.with_unitcell and (box is None): - raise ValueError("The file that you're saving to expects each frame " - "to contain unitcell information, but you did not supply it.") - if (not self.with_unitcell) and (box is not None): - raise ValueError("The file that you're saving to was created without " - "unitcell information.") - - if time is None: - time = np.arange(0, n_frames, dtype=np.float32) - if step is None: - step = np.arange(0, n_frames, dtype=np.int32) - if box is None: - # make each box[i] be the all zeros, which indicates the lack of - # a unitcell - box = np.zeros((n_frames, 3, 3), dtype=np.float32) - if lambd is None: - lambd = np.zeros(n_frames, dtype=np.float32) - - self._write(xyz, time, step, box, lambd) - - def _write(self, - np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] xyz not None, - np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] time not None, - np.ndarray[ndim=1, dtype=np.int32_t, mode='c'] step not None, - np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] box not None, - np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] lambd not None, - np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] vel=None, - np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] forces=None - ): - - cdef int n_frames = len(xyz) - cdef int n_atoms = xyz.shape[1] - cdef int status, i - - # all same length - assert n_frames == len(box) == len(step) == len(time) == len(lambd) - - if vel is not None: - assert n_frames == len(vel) - if forces is not None: - assert n_frames == len(forces) - - for i in range(n_frames): - if vel is not None: - write_vel = &vel[i, 0, 0] - else: - write_vel = NULL - if forces is not None: - write_forces = &forces[i, 0, 0] - else: - write_forces = NULL - status = trrlib.write_trr(self.fh, n_atoms, step[i], time[i], - lambd[i], &box[i, 0, 0], - &xyz[i, 0, 0], - write_vel, write_forces) - if status != _EXDROK: - raise RuntimeError('TRR write error: %s' % status) - - self.frame_counter += n_frames - return status - - def seek(self, int offset, int whence=0): - """seek(offset, whence=0) - - Move to a new file position - - Parameters - ---------- - offset : int - A number of frames. - whence : {0, 1, 2} - 0: offset from start of file, offset should be >=0. - 1: move relative to the current position, positive or negative - 2: move relative to the end of file, offset should be <= 0. - Seeking beyond the end of a file is not supported - """ - cdef int status - cdef int64_t pos - - if str(self.mode) != 'r': - raise NotImplementedError('seek() only available in mode="r" currently') - if whence == 0 and offset >= 0: - absolute = offset - elif whence == 1: - absolute = offset + self.frame_counter - elif whence == 2 and offset <= 0: - raise NotImplementedError('offsets from the end are not supported yet') - else: - raise IOError('Invalid argument') - - if absolute < 0 or absolute >= len(self.offsets): - raise IOError('TRR Seek out of bounds: given absolute position: {}'.format(absolute)) - - pos = self.offsets[absolute] - status = xdrlib.xdr_seek(self.fh, pos, SEEK_SET) - if status != 0: - raise RuntimeError('TRR seek error: %s' % status) - - self.frame_counter = absolute - - def tell(self): - """Current file position - - Returns - ------- - offset : int - The current frame in the file. - """ - if str(self.mode) != 'r': - raise NotImplementedError('tell() only available in mode="r" currently') - return int(self.frame_counter) - - @property - def offsets(self): - """get byte offsets from current xtc file - See Also - -------- - set_offsets - """ - if self._offsets is None: - self.n_frames, self._offsets = self._calc_len_and_offsets() - return self._offsets - - @offsets.setter - def offsets(self, offsets): - """set frame offsets""" - self._offsets = offsets - - def _calc_len_and_offsets(self): - """read byte offsets from TRR file directly""" - cdef int status, i, frame_size, header_size - cdef int64_t file_size, frame_offset - cdef unsigned long n_frames - cdef np.ndarray[ndim=1, dtype=np.npy_int64] offsets - cdef trrlib.t_trnheader header - - import os - file_size = os.stat(self.filename).st_size - cdef int64_t old_pos = xdrlib.xdr_tell(self.fh) - - try: - xdrlib.xdr_seek(self.fh, 0, SEEK_SET) - if trrlib.do_trnheader(self.fh, 1, &header) != 0: - raise RuntimeError("could not read header of first frame!") - header_size = xdrlib.xdr_tell(self.fh) - frame_size = sum(( &header)[i] for i in range(1, 11)) - - size = file_size // (frame_size + header_size) - offsets = np.empty(size, dtype=np.int64) - n_frames = 1 - offsets[0] = 0 - - while True: - status = xdrlib.xdr_seek(self.fh, frame_size, SEEK_CUR) - if status != 0: - raise RuntimeError("could not seek...") - frame_offset = xdrlib.xdr_tell(self.fh) - if trrlib.do_trnheader(self.fh, 1, &header) != 0: - break - - frame_size = sum(( &header)[i] for i in range(1, 11)) - if n_frames == len(offsets): - offsets = np.resize(offsets, int(len(offsets)*1.2)) - offsets[n_frames] = frame_offset - n_frames += 1 - finally: - xdrlib.xdr_seek(self.fh, old_pos, SEEK_SET) - - return n_frames, offsets[:n_frames] - - def __enter__(self): - "Support the context manager protocol" - return self - - def __exit__(self, *exc_info): - "Support the context manager protocol" - self.close() - - def __len__(self): - "Number of frames in the file" - if str(self.mode) != 'r': - raise NotImplementedError('len() only available in mode="r" currently') - if not self.is_open: - raise ValueError('I/O operation on closed file') - if self.n_frames == -1: - self.offsets - return int(self.n_frames) diff --git a/MDANSE/Extensions/xtc/trrlib.pxd b/MDANSE/Extensions/xtc/trrlib.pxd deleted file mode 100644 index ca3bbe92d8..0000000000 --- a/MDANSE/Extensions/xtc/trrlib.pxd +++ /dev/null @@ -1,30 +0,0 @@ -cdef extern from "include/xdrfile.h": - ctypedef struct XDRFILE: - pass - - XDRFILE* xdrfile_open (char * path, char * mode) - int xdrfile_close (XDRFILE * xfp) - ctypedef float matrix[3][3] - ctypedef float rvec[3] - - -cdef extern from "include/xdrfile_trr.h": - int read_trr_natoms(char *fn, int *natoms) - int read_trr_nframes(char* fn, unsigned long *nframes) - - # Read one frame of an open xtc file. If either of x, v, f, box are - # NULL the arrays will be read from the file but not used. - int read_trr(XDRFILE *xd, int natoms, int *step, float *t, float* lambd, - matrix box, rvec* x, rvec* v, rvec* f) - - # Write a frame to xtc file - int write_trr(XDRFILE *xd, int natoms, int step, float t, float lambd, - matrix box, rvec* x, rvec* v, rvec* f) - -cdef extern from "include/trr_header.h": - ctypedef struct t_trnheader: - int v_size - int f_size - - # header - int do_trnheader(XDRFILE *xd, int bRead, t_trnheader *sh) diff --git a/MDANSE/Extensions/xtc/xdrlib.pxd b/MDANSE/Extensions/xtc/xdrlib.pxd deleted file mode 100644 index a5d71312b4..0000000000 --- a/MDANSE/Extensions/xtc/xdrlib.pxd +++ /dev/null @@ -1,25 +0,0 @@ - -cdef extern from "include/xdrfile.h": - ctypedef struct XDRFILE: - pass - - XDRFILE* xdrfile_open (char * path, char * mode) - ctypedef float matrix[3][3] - ctypedef float rvec[3] - int xdrfile_close (XDRFILE * xfp) - -cdef extern from "include/xdrfile_xtc.h": - int read_xtc_natoms(char* fn, int* natoms) - int read_xtc(XDRFILE *xd, int natoms, int *step, float *time, matrix box, rvec *x, float *prec) - int write_xtc(XDRFILE *xd, int natoms, int step, float time, matrix box, rvec* x, float prec) - int xdrfile_read_int(int * ptr, int ndata, XDRFILE *xfp) - - -cimport numpy as np - -ctypedef np.npy_int64 int64_t - -cdef extern from "include/xdr_seek.h": - int64_t xdr_tell(XDRFILE *xd) - int xdr_seek(XDRFILE *xd, int64_t pos, int whence) - int xdr_flush(XDRFILE* xd) diff --git a/MDANSE/Extensions/xtc/xtc.pyx b/MDANSE/Extensions/xtc/xtc.pyx deleted file mode 100644 index e70020ac06..0000000000 --- a/MDANSE/Extensions/xtc/xtc.pyx +++ /dev/null @@ -1,706 +0,0 @@ -# cython: c_string_type=str, c_string_encoding=ascii -############################################################################## -# MDTraj: A Python Library for Loading, Saving, and Manipulating -# Molecular Dynamics Trajectories. -# Copyright 2012-2013 Stanford University and the Authors -# -# Authors: Robert McGibbon -# Contributors: -# -# MDTraj is free software: you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License as -# published by the Free Software Foundation, either version 2.1 -# of the License, or (at your option) any later version. -# -# This library is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with MDTraj. If not, see . -############################################################################## - - -############################################################################### -# Imports -############################################################################### -import os -import warnings - -import numpy as np - -cimport numpy as np - -np.import_array() - -from MDANSE.mdtraj.utils import cast_indices, ensure_type - -cimport xdrlib - -from libc.math cimport ceil -from libc.stdio cimport SEEK_CUR, SEEK_SET - -ctypedef np.npy_int64 int64_t - - -__all__ = ['XTCTrajectoryFile'] - - -############################################################################### -# globals -############################################################################### - -cdef int _EXDROK = 0 # OK -cdef int _EXDRENDOFFILE = 11 # End of file -_EXDR_ERROR_MESSAGES = { - 1: "Header", - 2: "String", - 3: "Double", - 4: "Integer", - 5: "Float", - 6: "Unsigned integer", - 7: "Compressed 3d coordinate", - 8: "Closing file", - 9: " Magic number", - 10: 'Not enough memory', - 12: "File not found" -} - -# Note: following constant depend on int is a 32bit integer! - -# numpy variable types include the specific numpy of bytes of each, but the c -# variables in our interface file don't. this could get bad if we're on a wierd -# machine, so lets make sure first -if sizeof(int) != sizeof(np.int32_t): - raise RuntimeError('Integers on your compiler are not 32 bits. This is not good.') -if sizeof(float) != sizeof(np.float32_t): - raise RuntimeError('Floats on your compiler are not 32 bits. This is not good') - -# constants for short (<= 10 atoms) XTC files: -cdef int DIM = 3 -# header fields (before coords): -# 1. magic (int) -# 2. natoms (int) -# 3. step (int) -# 4. time (float) -cdef int XTC_HDR_SIZE = 3*sizeof(np.int32_t) + sizeof(np.float32_t) -cdef int XTC_SHORT_HEADER_SIZE = XTC_HDR_SIZE + DIM**2 * sizeof(np.float32_t) + 4 -cdef int XTC_SHORT_BYTES_PER_ATOM = DIM*sizeof(np.float32_t) - -# constant for 'regular' XTCs (> 10 atoms): -# 1. magic(int) -# 2. natoms (int) -# 3. step (int) -# 4. time (float) -# 5. DIM*DIM_box_vecs (DIM*DIM floats) -# 6. natoms (int) -# 7. prec (float) -# 8. DIM_min_xyz (int[3]) -# 9. DIM_max_xyz (int[3]) -# 10. smallidx (int) -cdef int XTC_HEADER_SIZE = 11*sizeof(np.int32_t) + 2*sizeof(np.float32_t) + DIM**2 * sizeof(np.float32_t) - - -############################################################################### -# Code -############################################################################### - -def load_xtc(filename, top=None, stride=None, atom_indices=None, frame=None): - """load_xtc(filename, top=None, stride=None, atom_indices=None, frame=None) - - Load a Gromacs XTC file from disk. - - The .xtc format is a cross-platform compressed binary trajectory format - produced by the gromacs software that stores atomic coordinates, box - vectors, and time information. It is lossy (storing coordinates to about - 1e-3 A) and extremely space-efficient. - - Parameters - ---------- - filename : path-like - Filename (string) of xtc trajectory. - top : {str, Trajectory, Topology} - The XTC format does not contain topology information. Pass in either the - path to a RCSB PDB file, a trajectory, or a topology to supply this - information. - stride : int, default=None - Only read every stride-th frame - atom_indices : array_like, optional - If not none, then read only a subset of the atoms coordinates from the - file. This may be slightly slower than the standard read because it - requires an extra copy, but will save memory. - frame : int, optional - Use this option to load only a single frame from a trajectory on disk. - If frame is None, the default, the entire trajectory will be loaded. - If supplied, ``stride`` will be ignored. - - Examples - -------- - >>> import mdtraj as md - >>> traj = md.load_xtc('output.xtc', top='topology.pdb') - >>> print traj - - - Returns - ------- - trajectory : md.Trajectory - The resulting trajectory, as an md.Trajectory object. - - See Also - -------- - mdtraj.XTCTrajectoryFile : Low level interface to XTC files - """ - from mdtraj.core.trajectory import _parse_topology - if top is None: - raise ValueError('"top" argument is required for load_xtc') - - if not isinstance(filename, (str, os.PathLike)): - raise TypeError('filename must be of type path-like for load_xtc. ' - 'you supplied %s' % type(filename)) - - topology = _parse_topology(top) - atom_indices = cast_indices(atom_indices) - - with XTCTrajectoryFile(str(filename), 'r') as f: - if frame is not None: - f.seek(frame) - n_frames = 1 - else: - n_frames = None - - return f.read_as_traj(topology, n_frames=n_frames, stride=stride, - atom_indices=atom_indices) - - -cdef class XTCTrajectoryFile(object): - """XTCTrajectoryFile(filenamee, mode='r', force_overwrite=True, **kwargs) - - Interface for reading and writing to a GROMACS XTC file. - This is a file-like objec that supports both reading and writing. - It also supports the context manager ptorocol, so you can use it - with the python 'with' statement. - - The conventional units in the XTC file are nanometers and picoseconds. - The format only supports saving coordinates, the time, the md step, - and the unit cell parametrs (box vectors) - - Parameters - ---------- - filename : str - The filename to open. A path to a file on disk. - mode : {'r', 'w'} - The mode in which to open the file, either 'r' for read or 'w' for write. - force_overwrite : bool - If opened in write mode, and a file by the name of `filename` already exists on disk, should we overwrite it? - - Other Parameters - ---------------- - min_chunk_size : int, default=100 - In read mode, we need to allocate a buffer in which to store the data - without knowing how many frames are in the file. This parameter is the - minimum size of the buffer to allocate. - chunk_size_multiplier : int, default=1.5 - In read mode, we need to allocate a buffer in which to store the data without knowing how many frames are in - the file. We can *guess* this information based on the size of the file on disk, but it's not perfect. This - parameter inflates the guess by a multiplicative factor. - - Examples - -------- - >>> # read the data from from an XTC file - >>> with XTCTrajectoryFile('traj.xtc') as f: - >>> xyz, time, step, box = f.read() - - >>> # write some random coordinates to an XTC file - >>> with XTCTrajectoryFile('output.xtc', 'w') as f: - >>> f.write(np.random.randn(10,1,3)) - - See Also - -------- - mdtraj.load_xtc : High-level wrapper that returns a ``md.Trajectory`` - """ - cdef xdrlib.XDRFILE* fh - cdef str filename - cdef int n_atoms # number of atoms in the file - cdef int64_t n_frames # number of frames in the file, cached - cdef int64_t frame_counter # current position in the file, in read mode - cdef char is_open # is the file handle currently open? - cdef int64_t approx_n_frames # appriximate number of frames in the file, as guessed based on its size - cdef char* mode # mode in which the file is open, either 'r' or 'w' - cdef int min_chunk_size - cdef float chunk_size_multiplier - cdef char with_unitcell # used in mode='w' to know if we're writing unitcells or nor - cdef readonly char* distance_unit - cdef np.ndarray _offsets - - def __cinit__(self, char* filename, char* mode='r', force_overwrite=True, **kwargs): - """Open a GROMACS XTC file for reading/writing. - """ - self.distance_unit = 'nanometers' - self.is_open = False - self.frame_counter = 0 - self.n_frames = -1 # means unknown - self.filename = filename - self._offsets = None - - if str(mode) == 'r': - self.n_atoms = 0 - if not os.path.exists(filename): - raise IOError("The file '%s' doesn't exist" % filename) - xdrlib.read_xtc_natoms(filename, &self.n_atoms) - if self.n_atoms <= 0: - raise IOError('Malformed XTC file. Number of atoms <= 0. ' - 'Are you sure this is a valid GROMACS xtc file?') - - self.fh = xdrlib.xdrfile_open(filename, b'r') - if self.fh is NULL: - raise IOError('File not found: "%s"' % filename) - self.approx_n_frames = self._estimate_n_frames_from_filesize(os.stat(filename).st_size) - - self.min_chunk_size = max(kwargs.pop('min_chunk_size', 100), 1) - self.chunk_size_multiplier = max(kwargs.pop('chunk_size_multiplier', 1.5), 0.01) - - elif str(mode) == 'w': - if force_overwrite and os.path.exists(filename): - os.unlink(filename) - if not force_overwrite and os.path.exists(filename): - raise IOError('"%s" already exists' % filename) - self.fh = xdrlib.xdrfile_open(str(filename), 'w') - if self.fh is NULL: - raise IOError('Unable to open file "%s"' % filename) - else: - raise ValueError('mode must be one of "r" or "w". ' - 'you supplied %s' % mode) - - for key in kwargs.keys(): - warnings.warn('kwarg "%s" was not recognized or processed' % key) - - self.is_open = True - self.mode = mode - - def _estimate_n_frames_from_filesize(self, filesize): - # model: size(bytes) = coefs_[0] * n_frames + coefs_[1]*n_atoms - # + coefs_[2] * n_frames * n_atoms - # + intercept - # fit on a small training set with a few hundred frames - coefs_ = [9.93733050e+01, -6.49891780e-02, 4.74462831e+00] - intercept_ = 5 - - approx_n_frames = (filesize - intercept_ - - coefs_[1]*self.n_atoms) / (coefs_[2] * self.n_atoms + - coefs_[0]) - - return max(approx_n_frames, 1) - - def __dealloc__(self): - self.close() - - def close(self): - "Close the XTC file handle" - if self.is_open: - xdrlib.xdrfile_close(self.fh) - self.is_open = False - - def read(self, n_frames=None, stride=None, atom_indices=None): - """read(n_frames=None, stride=None, atom_indices=None) - - Read data from an XTC file - - Parameters - ---------- - n_frames : int, None - The number of frames you would like to read from the file. - If None, all of the remaining frames will be loaded. - stride : int, optional - Read only every stride-th frame. - atom_indices : array_like, optional - If not none, then read only a subset of the atoms coordinates from the - file. This may be slightly slower than the standard read because it required - an extra copy, but will save memory. - - Returns - ------- - xyz : np.ndarray, shape=(n_frames, n_atoms, 3), dtype=np.float32 - The cartesian coordinates, in nanometers - time : np.ndarray, shape=(n_frames), dtype=np.float32 - The simulation time, in picoseconds, corresponding to each frame - step : np.ndarray, shape=(n_frames), dtype=np.int32 - The step in the simulation corresponding to each frame - box : np.ndarray, shape=(n_frames, 3, 3), dtype=np.float32 - The box vectors in each frame. - status: int - either _EXDROK or _EXDRENDOFFILE - - See Also - -------- - read_as_traj : Returns a Trajectory object - """ - if not str(self.mode) == 'r': - raise ValueError('read() is only available when file is opened in mode="r"') - if not self.is_open: - raise IOError('file must be open to read from it.') - stride = int(stride) if stride is not None else 1 - if n_frames is not None: - # if they supply the number of frames they want, that's easy - if not int(n_frames) == n_frames: - raise ValueError('n_frames must be an int, you supplied "%s"' % n_frames) - xyz, time, step, box, status = self._read(int(n_frames), atom_indices, stride) - if np.all(np.logical_and(box < 1e-10, box > -1e-10)): - box = None - return xyz, time, step, box - - # if they want ALL of the remaining frames, we need to guess at the - # chunk size, and then check the exit status to make sure we're really - # at the EOF - all_xyz, all_time, all_step, all_box = [], [], [], [] - status = _EXDROK - while status == _EXDROK: - # guess the size of the chunk to read, based on how many frames we - # think are in the file and how many we've currently read - chunk = max(abs(int((self.approx_n_frames - self.frame_counter) * self.chunk_size_multiplier / stride)), - self.min_chunk_size) - xyz, time, step, box, status = self._read(chunk, atom_indices, stride) - - all_xyz.append(xyz) - all_time.append(time) - all_step.append(step) - all_box.append(box) - - if len(all_xyz) == 0: - return np.empty(0), np.empty(0), np.empty(0), np.empty(0) - all_xyz = np.concatenate(all_xyz) - all_time = np.concatenate(all_time) - all_step = np.concatenate(all_step) - all_box = np.concatenate(all_box) - if np.all(np.logical_and(all_box < 1e-10, all_box > -1e-10)): - all_box = None - return all_xyz, all_time, all_step, all_box - - def _read(self, int64_t n_frames, atom_indices, stride): - """Read a specified number of XTC frames from the buffer""" - cdef int64_t n_read_frames = 0 - cdef int status = _EXDROK - cdef int status_seek = _EXDROK - cdef unsigned int n_atoms_to_read - cdef char efficient_striding = stride > 1 and self._offsets is not None - - if atom_indices is None: - n_atoms_to_read = self.n_atoms - elif isinstance(atom_indices, slice): - n_atoms_to_read = len(np.arange(self.n_atoms)[atom_indices]) - else: - atom_indices = np.asarray(atom_indices) - if min(atom_indices) < 0: - raise ValueError('atom_indices should be zero indexed. you gave an index less than zero') - if max(atom_indices) >= self.n_atoms: - raise ValueError('atom indices should be zero indexed. you gave an index bigger than the number of atoms') - n_atoms_to_read = len(atom_indices) - - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] xyz = \ - np.empty((n_frames, n_atoms_to_read, 3), dtype=np.float32) - cdef np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] time = \ - np.empty(n_frames, dtype=np.float32) - cdef np.ndarray[ndim=1, dtype=np.int32_t, mode='c'] step = \ - np.empty(n_frames, dtype=np.int32) - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] box = \ - np.empty((n_frames, 3, 3), dtype=np.float32) - cdef np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] prec = \ - np.empty(n_frames, dtype=np.float32) - - # only used if atom_indices is given - cdef np.ndarray[dtype=np.float32_t, ndim=2] framebuffer - if atom_indices is not None: - framebuffer = np.empty((self.n_atoms, 3), dtype=np.float32) - - # striding dummy, only used if efficient_striding is false or at the end of the file. - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] xyz_stride - cdef np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] time_stride - cdef np.ndarray[ndim=1, dtype=np.int32_t, mode='c'] step_stride - cdef np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] box_stride - cdef np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] prec_stride - - if stride > 1 and not efficient_striding: - xyz_stride = np.empty((1, self.n_atoms, 3), dtype=np.float32) - time_stride = np.empty(1, dtype=np.float32) - step_stride = np.empty(1, dtype=np.int32) - box_stride = np.empty((1, 3, 3), dtype=np.float32) - prec_stride = np.empty(1, dtype=np.float32) - - while (n_read_frames < n_frames) and (status != _EXDRENDOFFILE): - if atom_indices is None: - status = xdrlib.read_xtc(self.fh, self.n_atoms, &step[n_read_frames], - &time[n_read_frames], &box[n_read_frames,0,0], &xyz[n_read_frames,0,0], &prec[n_read_frames]) - else: - status = xdrlib.read_xtc(self.fh, self.n_atoms, &step[n_read_frames], - &time[n_read_frames], &box[n_read_frames,0,0], &framebuffer[0,0], &prec[n_read_frames]) - xyz[n_read_frames, :, :] = framebuffer[atom_indices, :] - - if status != _EXDRENDOFFILE and status != _EXDROK: - raise RuntimeError('XTC read error: %s' % _EXDR_ERROR_MESSAGES.get(status, 'unknown')) - else: - # we have successfully read a frame! - n_read_frames += 1 - - if stride > 1: - # Can we seek within bounds? - if efficient_striding: - if self.frame_counter + stride < len(self): - self.seek(stride, whence=1) - else: - # deliberately dont set eof status as last frame is valid! - status = _EXDRENDOFFILE - n_read_frames += 1 - else: - for _ in range(stride - 1): - seek_status = xdrlib.read_xtc(self.fh, self.n_atoms, &step_stride[0], - &time_stride[0], &box_stride[0,0,0], - &xyz_stride[0,0,0], &prec_stride[0]) - if seek_status != _EXDROK: - break - - if status == _EXDRENDOFFILE: - xyz = xyz[:n_read_frames-1] - box = box[:n_read_frames-1] - time = time[:n_read_frames-1] - step = step[:n_read_frames-1] - - # if we are using seek, the frame_counter already points to the right absolute position, - # otherwise we increment the counter relatively - if not efficient_striding: - self.frame_counter += len(xyz) - - return xyz, time, step, box, status - - def write(self, xyz, time=None, step=None, box=None): - """write(xyz, time=None, step=None, box=None) - - Write data to an XTC file - - Parameters - ---------- - xyz : np.ndarray, dtype=np.float32, shape=(n_frames, n_atoms, 3) - The cartesian coordinates of the atoms, in nanometers - time : np.ndarray, dtype=float32, shape=(n_frames), optional - The simulation time corresponding to each frame, in picoseconds. - If not supplied, the numbers 0..n_frames will be written. - step : np.ndarray, dtype=int32, shape=(n_frames), optional - The simulation timestep corresponding to each frame, in steps. - If not supplied, the numbers 0..n_frames will be written - box : np.ndarray, dtype=float32, shape=(n_frames, 3, 3), optional - The periodic box vectors of the simulation in each frame, in nanometers. - If not supplied, the vectors (1,0,0), (0,1,0) and (0,0,1) will - be written for each frame. - """ - if str(self.mode) != 'w': - raise ValueError('write() is only available when the file is opened in mode="w"') - - # do typechecking, and then dispatch to the c level function - xyz = ensure_type(xyz, dtype=np.float32, ndim=3, name='xyz', can_be_none=False, - add_newaxis_on_deficient_ndim=True, warn_on_cast=False) - n_frames = len(xyz) - time = ensure_type(time, dtype=np.float32, ndim=1, name='time', can_be_none=True, - shape=(n_frames,), add_newaxis_on_deficient_ndim=True, - warn_on_cast=False) - step = ensure_type(step, dtype=np.int32, ndim=1, name='step', can_be_none=True, - shape=(n_frames,), add_newaxis_on_deficient_ndim=True, - warn_on_cast=False) - box = ensure_type(box, dtype=np.float32, ndim=3, name='box', can_be_none=True, - shape=(n_frames, 3, 3), add_newaxis_on_deficient_ndim=True, - warn_on_cast=False) - - if self.frame_counter == 0: - self.n_atoms = xyz.shape[1] - self.with_unitcell = (box is not None) - else: - if not self.n_atoms == xyz.shape[1]: - raise ValueError("This file has %d atoms, but you're now " - "trying to write %d atoms" % (self.n_atoms, xyz.shape[1])) - if self.with_unitcell and (box is None): - raise ValueError("The file that you're saving to expects each frame " - "to contain unitcell information, but you did not supply it.") - if (not self.with_unitcell) and (box is not None): - raise ValueError("The file that you're saving to was created without " - "unitcell information.") - - if time is None: - time = np.arange(0, n_frames, dtype=np.float32) - if step is None: - step = np.arange(0, n_frames, dtype=np.int32) - if box is None: - # make each box[i] be the all zeros, which indicates the lack of - # a unitcell - box = np.zeros((n_frames, 3, 3), dtype=np.float32) - - prec = 1000.0 * np.ones(n_frames, dtype=np.float32) - self._write(xyz, time, step, box, prec) - - def _write(self, np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] xyz not None, - np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] time not None, - np.ndarray[ndim=1, dtype=np.int32_t, mode='c'] step not None, - np.ndarray[ndim=3, dtype=np.float32_t, mode='c'] box not None, - np.ndarray[ndim=1, dtype=np.float32_t, mode='c'] prec not None): - - cdef int n_frames = len(xyz) - cdef int n_atoms = xyz.shape[1] - cdef int status, i - - # all same shape - assert n_frames == len(box) == len(step) == len(time) == len(prec) - for i in range(n_frames): - status = xdrlib.write_xtc(self.fh, n_atoms, step[i], time[i], &box[i, 0, 0], &xyz[i, 0, 0], prec[i]) - if status != _EXDROK: - raise RuntimeError('XTC write error: %s' % status) - - self.frame_counter += n_frames - return status - - def seek(self, int64_t offset, int whence=0): - """seek(offset, whence=0) - - Move to a new file position - - Parameters - ---------- - offset : int - A number of frames. - whence : {0, 1, 2} - 0: offset from start of file, offset should be >=0. - 1: move relative to the current position, positive or negative - 2: move relative to the end of file, offset should be <= 0. - Seeking beyond the end of a file is not supported - """ - cdef int status - cdef int64_t pos, absolute - - if str(self.mode) != 'r': - raise NotImplementedError('seek() only available in mode="r" currently') - if whence == 0 and offset >= 0: - absolute = offset - elif whence == 1: - absolute = offset + self.frame_counter - elif whence == 2 and offset <= 0: - raise NotImplementedError('offsets from the end are not supported yet') - else: - raise IOError('Invalid argument') - - if absolute < 0 or absolute >= len(self.offsets): - raise IOError('XTC Seek out of bounds: given absolute position: {}'.format(absolute)) - - pos = self.offsets[absolute] - status = xdrlib.xdr_seek(self.fh, pos, SEEK_SET) - if status != _EXDROK: - raise RuntimeError('XTC seek error: %s' % status) - self.frame_counter = absolute - - def _calc_len_and_offsets(self): - cdef int byte_offset, status - cdef int64_t n_frames, filesize - cdef np.ndarray[dtype=int64_t, ndim=1] offsets - - # restore old pos when done or in case of error - cdef int64_t old_pos = xdrlib.xdr_tell(self.fh) - - if self.n_atoms <= 9: - filesize = os.stat(self.filename).st_size - byte_offset = XTC_SHORT_HEADER_SIZE + XTC_SHORT_BYTES_PER_ATOM*self.n_atoms - assert filesize % byte_offset == 0, ("filesize(%i) not divideable" - " by bytes per frames(%i)" - % (filesize, byte_offset)) - n_frames = filesize // byte_offset - offsets = np.fromiter((i*byte_offset for i in range(n_frames)), - dtype=np.int64, count=n_frames) - else: - offsets = np.empty(self.approx_n_frames, dtype=np.int64) - assert len(offsets) >= 1 - - try: - # skip header - if xdrlib.xdr_seek(self.fh, XTC_HEADER_SIZE, SEEK_SET) != 0: - raise RuntimeError('could not skip header for file ' + self.filename) - - # init first byte_offset - status = xdrlib.xdrfile_read_int(&byte_offset, 1, self.fh) - if status == 0: - raise RuntimeError("error reading from first frame: %i" % status) - byte_offset += 3 - ((byte_offset + 3) % 0x04) - - n_frames = 1 - offsets[0] = 0 - resize = np.resize - while True: - # relative seek - status = xdrlib.xdr_seek(self.fh, byte_offset + XTC_HEADER_SIZE, SEEK_CUR) - if status != 0: - offset = byte_offset + XTC_HEADER_SIZE - last_pos = xdrlib.xdr_tell(self.fh) - raise RuntimeError("error during seek: status code " - "fseek=%s; offset=%s, last_pos=%s" - % (status, offset, last_pos)) - - # return value == # ints read, so we're finished - if xdrlib.xdrfile_read_int(&byte_offset, 1, self.fh) == 0: - break - - if n_frames == len(offsets): - new_len = int(ceil(len(offsets)*1.2)) - offsets = resize(offsets, new_len) - - offsets[n_frames] = xdrlib.xdr_tell(self.fh) - 4 - XTC_HEADER_SIZE - n_frames += 1 - - # truncate byte offset to next 32-bit boundary - byte_offset += 3 - ((byte_offset + 3) % 0x04) - finally: - xdrlib.xdr_seek(self.fh, old_pos, SEEK_SET) - - return n_frames, offsets[:n_frames] - - def tell(self): - """Current file position - - Returns - ------- - offset : int - The current frame in the file. - """ - if str(self.mode) != 'r': - raise NotImplementedError('tell() only available in mode="r" currently') - return int(self.frame_counter) - - @property - def offsets(self): - "get byte offsets from current xtc file" - if self._offsets is None: - self.n_frames, self._offsets = self._calc_len_and_offsets() - return self._offsets - - @offsets.setter - def offsets(self, offsets): - "set frame offsets" - self._offsets = offsets - - def __enter__(self): - "Support the context manager protocol" - return self - - def __exit__(self, *exc_info): - "Support the context manager protocol" - self.close() - - def __len__(self): - "Number of frames in the file" - if str(self.mode) != 'r': - raise NotImplementedError('len() only available in mode="r" currently') - if not self.is_open: - raise ValueError('I/O operation on closed file') - if self.n_frames == -1: - self.offsets # invokes _calc_len_and_offsets - return int(self.n_frames) - - def flush(self): - if str(self.mode) != 'w': - raise RuntimeError('could not flush file opened only for reading') - cdef int status = xdrlib.xdr_flush(self.fh) - if status != 0: - raise IOError('could not flush xtc file. Status: %s' % status) - diff --git a/MDANSE/setup.py b/MDANSE/setup.py deleted file mode 100644 index 11aad0045f..0000000000 --- a/MDANSE/setup.py +++ /dev/null @@ -1,260 +0,0 @@ -import fnmatch -import glob -import os -import sys - -import numpy - -from setuptools import setup, find_packages -from Cython.Distutils import build_ext as cython_build_ext - -from distutils.sysconfig import get_config_vars -from distutils.util import convert_path - -try: - import sphinx -except ImportError: - sphinx = None - - -################################# -# Modules variables -################################# -EXCLUDE = ["*.py", "*.pyc", "*$py.class", "*~", ".*", "*.bak", "*.so", "*.pyd"] - -EXCLUDE_DIRECTORIES = ( - ".*", - "CVS", - "_darcs", - "./build", - "*svn", - "./dist", - "EGG-INFO", - "*.egg-info", -) - -INCLUDE_DIR = [numpy.get_include()] - -################################# -# Helper function -################################# - - -def is_package(path): - return os.path.isdir(path) and os.path.isfile(os.path.join(path, "__init__.py")) - - -def find_package_data( - where=".", - package="", - exclude=EXCLUDE, - exclude_directories=EXCLUDE_DIRECTORIES, - only_in_packages=True, - show_ignored=False, -): - out = {} - stack = [(convert_path(where), "", package, only_in_packages)] - while stack: - where, prefix, package, only_in_packages = stack.pop(0) - for name in os.listdir(where): - fn = os.path.join(where, name) - if os.path.isdir(fn): - bad_name = False - for pattern in exclude_directories: - if ( - fnmatch.fnmatchcase(name, pattern) - or fn.lower() == pattern.lower() - ): - bad_name = True - if show_ignored: - print >> sys.stderr, ( - "Directory %s ignored by pattern %s" % (fn, pattern) - ) - break - if bad_name: - continue - if os.path.isfile(os.path.join(fn, "__init__.py")) and not prefix: - if not package: - new_package = name - else: - new_package = package + "." + name - stack.append((fn, "", new_package, False)) - else: - stack.append((fn, prefix + name + "/", package, only_in_packages)) - elif package or not only_in_packages: - # is a file - bad_name = False - for pattern in exclude: - if ( - fnmatch.fnmatchcase(name, pattern) - or fn.lower() == pattern.lower() - ): - bad_name = True - if show_ignored: - print >> sys.stderr, ( - "File %s ignored by pattern %s" % (fn, pattern) - ) - break - if bad_name: - continue - out.setdefault(package, []).append(prefix + name) - - return out - - -def find_data( - where=".", exclude=EXCLUDE, exclude_directories=EXCLUDE_DIRECTORIES, prefix="" -): - out = {} - stack = [convert_path(where)] - while stack: - where = stack.pop(0) - for name in os.listdir(where): - fn = os.path.join(where, name) - d = os.path.join(prefix, os.path.dirname(fn)) - if os.path.isdir(fn): - stack.append(fn) - else: - bad_name = False - for pattern in exclude: - if ( - fnmatch.fnmatchcase(name, pattern) - or fn.lower() == pattern.lower() - ): - bad_name = True - break - if bad_name: - continue - out.setdefault(d, []).append(fn) - - out = [(k, v) for k, v in out.items()] - - return out - - -################################# -# User data section -################################# - -DATA_FILES = [] - - -################################# -# Documentation -################################# - -if sphinx: - try: - from sphinx.ext.apidoc import main as sphinx_apidoc_main - except ImportError: - from sphinx.apidoc import main as sphinx_apidoc_main - - # class mdanse_build_doc(sphinx.setup_command.BuildDoc): - class mdanse_build_doc: - def run(self): - build = self.get_finalized_command("build") - - buildDir = os.path.abspath(build.build_lib) - - if not os.path.exists(buildDir): - raise IOError("build command must be performed prior building the doc") - - sys.path.insert(0, buildDir) - - sphinxDir = os.path.abspath( - os.path.join(build.build_base, "sphinx", self.doctype) - ) - - if not os.path.exists(sphinxDir): - os.makedirs(sphinxDir) - - metadata = self.distribution.metadata - args = [ - "-F", - "--separate", - "-H%s" % metadata.name, - "-A%s" % metadata.author, - "-R%s" % metadata.version, - "-o%s" % sphinxDir, - os.path.join(buildDir, "MDANSE"), - os.path.join(buildDir, "MDANSE", "Externals"), - ] - - # /!\ apidoc.main is deprecated. The API has been broken in sphinx 1.7.0, see https://github.com/sphinx-doc/sphinx/issues/4615 - if int(sphinx.__version__.split(".")[1]) <= 6: - args.insert(0, "") - - sphinx_apidoc_main(args) - - currentDirectory = os.getcwd() - - import shutil - - shutil.copy( - os.path.join(currentDirectory, "Doc", "conf_%s.py" % self.doctype), - os.path.join(sphinxDir, "conf.py"), - ) - shutil.copy( - os.path.join(currentDirectory, "Doc", "mdanse_logo.png"), - os.path.join(sphinxDir, "_static"), - ) - shutil.copy( - os.path.join(currentDirectory, "Doc", "layout.html"), - os.path.join(sphinxDir, "_templates"), - ) - - # The directory where the rst files are located. - self.source_dir = sphinxDir - # The directory where the conf.py file is located. - self.config_dir = self.source_dir - - # The directory where the documentation will be built - self.build_dir = os.path.join(buildDir, "MDANSE", "Doc", self.doctype) - - if isinstance(self.builder, str): - builders = [self.builder] - else: - builders = self.builder - - for builder in builders: - self.builder_target_dir = os.path.join(self.build_dir, builder) - sphinx.setup_command.BuildDoc.finalize_options(self) - sphinx.setup_command.BuildDoc.run(self) - - sys.path.pop(0) - - class mdanse_build_help(mdanse_build_doc): - doctype = "help" - - class mdanse_build_api(mdanse_build_doc): - doctype = "api" - - -################################# -# Extensions section -################################# - -if "linux" in sys.platform: - (opt,) = get_config_vars("OPT") - os.environ["OPT"] = " ".join( - flag for flag in opt.split() if flag != "-Wstrict-prototypes" - ) - -CMDCLASS = {} - -if sphinx: - CMDCLASS["build_api"] = mdanse_build_api - CMDCLASS["build_help"] = mdanse_build_help - -################################# -# The setup section -################################# - -setup( - name="MDANSE", - packages=find_packages("Src"), - package_dir={"": "Src"}, - data_files=DATA_FILES, - platforms=["Unix", "Windows"], - cmdclass=CMDCLASS, -) From 5e6efe865c32008c0156e44637e1cd15759ccbb0 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 4 Dec 2024 10:57:50 +0000 Subject: [PATCH 47/82] Bring back setup.py --- .../Tests/UnitTests/Analysis/test_dynamics.py | 1 + MDANSE/pyproject.toml | 2 +- MDANSE/setup.py | 258 ++++++++++++++++++ 3 files changed, 260 insertions(+), 1 deletion(-) create mode 100644 MDANSE/setup.py diff --git a/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py b/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py index 646fce23cd..23923a54a5 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_dynamics.py @@ -30,6 +30,7 @@ "com_trajectory.mdt", ) + @pytest.mark.parametrize( "interp_order, normalise", [ diff --git a/MDANSE/pyproject.toml b/MDANSE/pyproject.toml index ef5483b4ab..661ba00e82 100644 --- a/MDANSE/pyproject.toml +++ b/MDANSE/pyproject.toml @@ -1,5 +1,5 @@ [build-system] -requires = ["setuptools", "cython", "numpy", "wheel"] +requires = ["setuptools", "numpy", "wheel"] build-backend = "setuptools.build_meta" [project] diff --git a/MDANSE/setup.py b/MDANSE/setup.py new file mode 100644 index 0000000000..4b6c7e87b0 --- /dev/null +++ b/MDANSE/setup.py @@ -0,0 +1,258 @@ +import fnmatch +import os +import sys + +import numpy + +from setuptools import setup, find_packages + +from distutils.sysconfig import get_config_vars +from distutils.util import convert_path + +try: + import sphinx +except ImportError: + sphinx = None + + +################################# +# Modules variables +################################# +EXCLUDE = ["*.py", "*.pyc", "*$py.class", "*~", ".*", "*.bak", "*.so", "*.pyd"] + +EXCLUDE_DIRECTORIES = ( + ".*", + "CVS", + "_darcs", + "./build", + "*svn", + "./dist", + "EGG-INFO", + "*.egg-info", +) + +INCLUDE_DIR = [numpy.get_include()] + +################################# +# Helper function +################################# + + +def is_package(path): + return os.path.isdir(path) and os.path.isfile(os.path.join(path, "__init__.py")) + + +def find_package_data( + where=".", + package="", + exclude=EXCLUDE, + exclude_directories=EXCLUDE_DIRECTORIES, + only_in_packages=True, + show_ignored=False, +): + out = {} + stack = [(convert_path(where), "", package, only_in_packages)] + while stack: + where, prefix, package, only_in_packages = stack.pop(0) + for name in os.listdir(where): + fn = os.path.join(where, name) + if os.path.isdir(fn): + bad_name = False + for pattern in exclude_directories: + if ( + fnmatch.fnmatchcase(name, pattern) + or fn.lower() == pattern.lower() + ): + bad_name = True + if show_ignored: + print >> sys.stderr, ( + "Directory %s ignored by pattern %s" % (fn, pattern) + ) + break + if bad_name: + continue + if os.path.isfile(os.path.join(fn, "__init__.py")) and not prefix: + if not package: + new_package = name + else: + new_package = package + "." + name + stack.append((fn, "", new_package, False)) + else: + stack.append((fn, prefix + name + "/", package, only_in_packages)) + elif package or not only_in_packages: + # is a file + bad_name = False + for pattern in exclude: + if ( + fnmatch.fnmatchcase(name, pattern) + or fn.lower() == pattern.lower() + ): + bad_name = True + if show_ignored: + print >> sys.stderr, ( + "File %s ignored by pattern %s" % (fn, pattern) + ) + break + if bad_name: + continue + out.setdefault(package, []).append(prefix + name) + + return out + + +def find_data( + where=".", exclude=EXCLUDE, exclude_directories=EXCLUDE_DIRECTORIES, prefix="" +): + out = {} + stack = [convert_path(where)] + while stack: + where = stack.pop(0) + for name in os.listdir(where): + fn = os.path.join(where, name) + d = os.path.join(prefix, os.path.dirname(fn)) + if os.path.isdir(fn): + stack.append(fn) + else: + bad_name = False + for pattern in exclude: + if ( + fnmatch.fnmatchcase(name, pattern) + or fn.lower() == pattern.lower() + ): + bad_name = True + break + if bad_name: + continue + out.setdefault(d, []).append(fn) + + out = [(k, v) for k, v in out.items()] + + return out + + +################################# +# User data section +################################# + +DATA_FILES = [] + + +################################# +# Documentation +################################# + +if sphinx: + try: + from sphinx.ext.apidoc import main as sphinx_apidoc_main + except ImportError: + from sphinx.apidoc import main as sphinx_apidoc_main + + # class mdanse_build_doc(sphinx.setup_command.BuildDoc): + class mdanse_build_doc: + def run(self): + build = self.get_finalized_command("build") + + buildDir = os.path.abspath(build.build_lib) + + if not os.path.exists(buildDir): + raise IOError("build command must be performed prior building the doc") + + sys.path.insert(0, buildDir) + + sphinxDir = os.path.abspath( + os.path.join(build.build_base, "sphinx", self.doctype) + ) + + if not os.path.exists(sphinxDir): + os.makedirs(sphinxDir) + + metadata = self.distribution.metadata + args = [ + "-F", + "--separate", + "-H%s" % metadata.name, + "-A%s" % metadata.author, + "-R%s" % metadata.version, + "-o%s" % sphinxDir, + os.path.join(buildDir, "MDANSE"), + os.path.join(buildDir, "MDANSE", "Externals"), + ] + + # /!\ apidoc.main is deprecated. The API has been broken in sphinx 1.7.0, see https://github.com/sphinx-doc/sphinx/issues/4615 + if int(sphinx.__version__.split(".")[1]) <= 6: + args.insert(0, "") + + sphinx_apidoc_main(args) + + currentDirectory = os.getcwd() + + import shutil + + shutil.copy( + os.path.join(currentDirectory, "Doc", "conf_%s.py" % self.doctype), + os.path.join(sphinxDir, "conf.py"), + ) + shutil.copy( + os.path.join(currentDirectory, "Doc", "mdanse_logo.png"), + os.path.join(sphinxDir, "_static"), + ) + shutil.copy( + os.path.join(currentDirectory, "Doc", "layout.html"), + os.path.join(sphinxDir, "_templates"), + ) + + # The directory where the rst files are located. + self.source_dir = sphinxDir + # The directory where the conf.py file is located. + self.config_dir = self.source_dir + + # The directory where the documentation will be built + self.build_dir = os.path.join(buildDir, "MDANSE", "Doc", self.doctype) + + if isinstance(self.builder, str): + builders = [self.builder] + else: + builders = self.builder + + for builder in builders: + self.builder_target_dir = os.path.join(self.build_dir, builder) + sphinx.setup_command.BuildDoc.finalize_options(self) + sphinx.setup_command.BuildDoc.run(self) + + sys.path.pop(0) + + class mdanse_build_help(mdanse_build_doc): + doctype = "help" + + class mdanse_build_api(mdanse_build_doc): + doctype = "api" + + +################################# +# Extensions section +################################# + +if "linux" in sys.platform: + (opt,) = get_config_vars("OPT") + os.environ["OPT"] = " ".join( + flag for flag in opt.split() if flag != "-Wstrict-prototypes" + ) + +CMDCLASS = {} + +if sphinx: + CMDCLASS["build_api"] = mdanse_build_api + CMDCLASS["build_help"] = mdanse_build_help + +################################# +# The setup section +################################# + +setup( + name="MDANSE", + packages=find_packages("Src"), + package_dir={"": "Src"}, + data_files=DATA_FILES, + platforms=["Unix", "Windows"], + cmdclass=CMDCLASS, +) From 6fc1e5662d7619fbd29fda529003aaee7d09eef0 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 11 Dec 2024 09:44:10 +0000 Subject: [PATCH 48/82] Add special atom property for marking dummy atoms --- MDANSE/Src/MDANSE/Chemistry/Databases.py | 6 + .../Framework/AtomSelector/atom_selectors.py | 5 + .../MDANSE/MolecularDynamics/Trajectory.py | 7 + .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 12 +- MDANSE_GUI/CHANGELOG | 250 +----------------- .../MolecularViewer/MolecularViewer.py | 4 +- 6 files changed, 41 insertions(+), 243 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/Databases.py b/MDANSE/Src/MDANSE/Chemistry/Databases.py index 616bfca33b..df6f51204c 100644 --- a/MDANSE/Src/MDANSE/Chemistry/Databases.py +++ b/MDANSE/Src/MDANSE/Chemistry/Databases.py @@ -609,6 +609,12 @@ def get_atom_property(self, symbol: str, property: str) -> Union[int, float, str try: return self._data[symbol][property] except KeyError: + if property == "dummy": + if symbol == "Du": + return 1 + if self._data[symbol]["element"] == "dummy": + return 1 + return 0 return None def get_property_dict(self, symbol: str) -> Dict[str, Any]: diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py index 73976de128..a25b22ef5d 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py @@ -78,8 +78,13 @@ def select_dummy( for atm in system.atom_list: if atm in dummy_list: return True + elif trajectory.get_atom_property(atm, "dummy"): + return True return False else: + for atm in system._unique_elements: + if trajectory.get_atom_property(atm, "dummy"): + dummy_list.append(atm) return set( [ index diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index a43f284837..69169f494e 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -489,9 +489,16 @@ def write_atom_properties( next_index += 1 else: break + properties["dummy"] = 0 + if symbol == "Du": + properties["dummy"] = 1 + if "element" in properties.keys(): + if properties["element"] == "dummy": + properties["dummy"] = 1 new_labels = [str(x) for x in properties.keys()] if ptypes is None: ptypes = ATOMS_DATABASE._properties + ptypes["dummy"] = "int" for label in new_labels: if label.encode("utf-8") not in label_dataset: label_dataset[next_index] = label diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index a6eb4037e4..b3a0ff315c 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -426,10 +426,18 @@ def get_atom_property(self, symbol: str, property: str): return ATOMS_DATABASE.get_atom_property(symbol, property) elif symbol not in self._h5_file["/atom_database"]: return ATOMS_DATABASE.get_atom_property(symbol, property) - index = np.where( + temp = np.where( self._h5_file["/atom_database/property_labels"][:] == property.encode("utf-8") - )[0].flatten()[0] + )[0] + if len(temp) == 0: + if property == "dummy": + return ATOMS_DATABASE.get_atom_property(symbol, property) + else: + raise KeyError( + f"Property {property} is not in the trajectory's internal database." + ) + index = temp.flatten()[0] data_type = self._h5_file["/atom_database/property_types"][index] value = self._h5_file[f"/atom_database/{symbol}"][index] if data_type == b"int": diff --git a/MDANSE_GUI/CHANGELOG b/MDANSE_GUI/CHANGELOG index 62253943fc..42eac234be 100644 --- a/MDANSE_GUI/CHANGELOG +++ b/MDANSE_GUI/CHANGELOG @@ -1,240 +1,12 @@ -version 1.5.2 --------------- -* CHANGED issue #191 Extended and improved the text output of Analysis -* FIXED issues #178 #182 minor GUI problems have been removed -* CHANGED issue #157 DISABLED 3D viewer on ARM (Apple Silicon) MacOS; this will only be fixed in MDANSE 2 -* ADDED issue #167 CP2K Trajectory Converter with example files have been added to MDANSE -* CHANGED issue #165 The Trajectory Viewer functionality can now be opened without having to open the Molecular Viewer first -* FIXED issue #158 Molecular Viewer and Elevation, Iso-Surface, and Scalar-Field plotters no longer crash MDANSE on Ubuntu 22 -* FIXED issue #152 MDANSE API documentation that comes with released installers now has class inheritance diagrams displayed properly -* FIXED issue #151 MDANSE should no longer interfere with system functionalities such as nano on Ubuntu 22 -* FIXED issue #148 The python2 script that comes with MacOS installer can now be used to run scripts -* FIXED issue #147 MDANSE installed with the installer can now be started on MacOS 11 and MacOS 12. However, Molecular Viewer, Animation, and the Elevation, Iso-Surface, and Scalar-Field plotters continue to crash MDANSE, which will not be fixed until MDANSE 2.0.0 -* CHANGED (internal) issue #136 MDANSE is now tested only on MacOS 11 and MacOS 12 (for MacOS) - - -version 1.5.1 --------------- -* ADDED issue #129 Installers for Ubuntu 22.x are now automatically generated and available for download -* FIXED issue #131 Importing MDANSE and other installed packages no longer raises exceptions -* FIXED issue #126 The error messages are now helpful when incorrect input is provided in fields like DL_POLY's 'aliases' that take Python object-like input -* CHANGED issue #127 The minimum size of Quick View in 2D/3D Plotter is now much smaller, allowing for resizing downwards - -version 1.5.0 --------------- -* ADDED issue #93 HDF5 format can now be used as output format of analyses as well as input for plotters -* ADDED issue #75 Added a new Units Editor window for handling unit definitions and expanded the range of unit conversions in plotters. The internal unit handling has been also rewritten -* ADDED issue #71 Trajectory files generated by MDANSE now contain units -* ADDED (internal) issue #68 The data used by plotters is now abstracted, allowing for easier implementation of different data format inputs -* ADDED issue #62 A new MDANSE script, mdanse_job, has been added which can be used to directly open the GUI window for a job -* ADDED issue #58 2 new plotters for visualising trajectory variables (configuration, velocities, and gradients) have been added -* ADDED issue #49 The new MDANSE User Guide is now accessible from the Help menu -* ADDED issue #45 Data Info now also lists the variables present in the trajectory -* ADDED issue #43 Gromacs converter can now be used to also convert TRR files. This creates a trajectory with velocities and gradients if present -* ADDED issue #26 Added velocity interpolation to Current Correlation Function -* ADDED issue #25 The Pair Distribution Function analysis now also calculates Radial Distribution Function and Total Correlation Function -* FIXED issue #100 The Atoms List Selection now displays the correct number in the 'Number of atoms' field and prevents its change when opened from an analysis -* FIXED issue #98 Centre of masses option in the Eccentricity analysis now works correctly -* FIXED issue #95 MaterialsStudio converters (such as Forcite, Discover, DFTB) now create atom clusters correctly -* FIXED issue #69 Fixed the variables generated by the Rigid Body Trajectory job -* FIXED issue #48 The 'Toggle toolbar' button now works correctly on Windows -* FIXED issue #46 Trajectory files generated by MDANSE no longer include temperature and kinetic energy variables -* FIXED issue #31 Gromacs converter is now able to process files of any size -* FIXED issue #30 Scalar Field Plotter now works on Windows -* FIXED issue #29 Elements Database GUI now works properly -* FIXED issue #22 Normalisation now works correctly in Position Autocorrelation Function and General Autocorrelation Function -* FIXED issue #21 Opening an analysis that implements Atom Selection or Reference Basis no longer causes other analyses' GUI windows to crash when opened -* FIXED issue #17 MDANSE can now be opened on all recent versions of MacOS, including computers with the M1 chip -* FIXED issue #15 CASTEP converter now works on MD files with headers of any size -* CHANGED issue #42 The 'variable' box in 2D/3D Plotter is now larger and resizeable -* CHANGED issue #41 Improved the default names of output files of analyses and conversions. A number is also appended to prevent overwriting -* CHANGED (internal) issue #67 Where possible Scientific.IO.NetCDF has been replaced with netCDF4 package -* CHANGED issue #28 Simple Help is now formatted nicely -* CHANGED issue #24 Plotters no longer show variables which contain non-numeric values -* CHANGED (internal) issue #19 The CI/CD has been migrated to use GitHub Actions and GitHub-hosted runners -* CHANGED (internal) MDANSE is now maintained by the ISIS Neutron and Muon Source. Licensing and other documents now reflect this - -version 1.5.0.ill (unreleased) --------------- -* ADDED issue #59 Added smart_association in LAMMPS converter. When two or more masses are matching in a LAMMPS trajectory, and smart_association is set to True, we select the nearest one. -* FIXED issue #58 Some LAMMPS files could not be converted with MDANSE -* FIXED issue #57 On macOS, MDANSE did not use the embedded python -* CHANGED LAMMPS converter accepts now "0" as the number of steps (=> automatic detection of the steps number) -* CHANGED Default mass tolerance in LAMMPS converter in now 10^-3 instead of 10^-5 -* CHANGED (internal) netCDF version has been updated on macOS - -version 1.4.0 --------------- -* FIXED issue #56 Layout on Windows differed from macOS and Linux (we keep Windows Layout: "Data" on top, "Plugins" below) -* FIXED issue #55 Plotter (1D, 2D, Plotter, NetCDF Plotter) had several issues (see https://code.ill.fr/scientific-software/mdanse/issues/55) -* FIXED issue #54 Some Gromacs trajectories cannot be opened (due to the presence of "M" dummy atoms) -* FIXED issue #53 VASP NPT trajectories could not be opened -* FIXED issue #52 QVector circular lattice generator created an error -* FIXED issue #51 SFFSF job was accessible from MMTK trajectory and molecular viewer -* FIXED issue #50 Some results could be inconsistent when using multiple atom selections -* FIXED issue #49 Some LAMMPS files could not be converted -* FIXED issue #48 There was an error in NDTSF analysis -* FIXED issue #47 GUI converter did not close -* CHANGED (internal) Docker build has been changed -* CHANGED (internal) macOS build has been changed - -version 1.3.1 --------------- -* FIXED issue #46 There was an error message when closign converter plugins. The error is no more here but the converter still does not close. - -version 1.3.0 --------------- -* ADDED Neutron Dynamic Total Structure Factor analysis -* ADDED User can now launch a script with qvector parameters instead of saved qvector definition -* FIXED issue #45 MSD computing on non-orthorombic universe was wrong (fixed with new mmtk version) /!\ Modifies MSD, VACF and DoS, and maybe others... /!\ Units in MMTK have slightly changed -* FIXED issue #44 An error message appeared when display, close and reopen molecular viewer and animation plugins -* FIXED issue #43 The weights are no more normalized with absolute sum /!\ Modifies at least CCF, DCSF and SSF job behavior -* FIXED issue #42 Plotter units could be inconsistent -* FIXED issue #41 Instrument resolution window froze GUI on macOS -* FIXED issue #40 MDANSE could not be used on Ubuntu Bionic systems (due to vtk dependency name) -* FIXED issue #38 Interface was frozen when jobs were launched. A delay of 2s is added at the end of jobs before suppressing the status file - -version 1.2.1 --------------- -* FIXED issue #39 Time scale in Gromacs converter was incorrect - -version 1.2.0 --------------- -* ADDED issue #27 Better error handling when an error occurs when running an analysis from the GUI -* ADDED issue #10 Implemented Gromacs trajectory converter -* FIXED issue #36 Jobs could not be launched on Windows machines -* FIXED issue #35 Result of RBT was incorrect /!\ Modifies API (removes stepwise parameter) /!\ Modifies job behavior -* FIXED issue #32 Result of DCSF was incorrect (the QVectors changed over frames) /!\ Modifies job behavior -* FIXED issue #31 Result of RMSD was incorrect (the sqrt was not applied) /!\ Modifies job behavior -* FIXED issue #30 Normalization of VACF total value was incorrect /!\ Modifies job behavior -* FIXED issue #29 Some jobs (AC, CCF, DOS, DACF, DCSF, DISF, GACF, GDISF, MSD, PACF, RMSD, VACF) did not behave properly if first time of the MD is not zero /!\ Modifies jobs behaviors -* FIXED issue #28 The time step is now part of the settings for DCD based converters /!\ Modifies API (with default value) /!\ Modifies jobs CHARMM, NAMD and XPLOR behaviors -* FIXED issue #26 Data can be deleted from the GUI -* FIXED issue #25 The plotter is now compliant with all matplotlib versions (was crashing on ubuntu-xenial) -* FIXED issue #24 Q vectors in CCF Job were incorrect /!\ Modifies job behavior -* FIXED issue #21 "Save a template for new analysis" button produced an error -* FIXED issue #20 Opening the theoretical help on MacOS is now OK -* FIXED issue #18 The items of the checkable combobox are now checkable on Windows -* FIXED issue #16 The file filter combo box is now available from the input file dialog on MacOS -* CHANGED (internal) issue #34 source code is moved to Src/ instead of MDANSE/ -* CHANGED (internal) MDANSE can now be built without documentation -* CHANGED (internal) issue #33 The macOS dmg is now ligher than before -* CHANGED (internal) MDANSE is now built with system python on macOS (2.7.10) - -version 1.1.3 --------------- -* FIXED issue #19 Users could not display user definitions -* FIXED issue #17 The plotter crashed when user was clicking on "plot in new window" - -version 1.1.2 --------------- -* ADDED issue #15 An automatic mode for data loading is added to compel with the fact that data filter does not appear in data loading popup on macOS - -version 1.1.1 --------------- -* FIXED issue #14 Package name was not valid for debian package in 1.1.0 version -* CHANGED Moving artifacts for more convenient user downloading - -version 1.1.0 --------------- -* ADDED issue #12 MDANSE has now three different development phases (beta, rc, release) -* ADDED issue #11 MDANSE is now compliant with 16.04 and 18.04 Ubuntu systems -* CHANGED Replacing all "output_file" occurences by "output_files" /!\ Modifies API /!\ -* FIXED issue #13 The changelog was not updated in the windows installer -* FIXED issue #9 updated the macos build scripts in order to have an universal dmg -* FIXED issue #7 suppression of the appearance of an error dialog when closing widgets -* ADDED (internal) Reference data files integrated in functional tests -* CHANGED (internal) MDANSE is now build on new build servers (2018) -* CHANGED (internal) Complete refactoring of build scripts - -version 1.0.11 -------------- -* bug fix when converting MS trajectories due to a too small value for recursionlimit parameter - -version 1.0.10 -------------- -* bug fix due to missing import in ElementsDatabaseEditor -* bug fix when loading trajectory with missing unknown MMTK atoms - -version 1.0.9 -------------- -* use the short git commit id instead of long - -version 1.0.8 -------------- -* bug fix when getting git commit id in long format - -version 1.0.7 -------------- -* = 1.0.6.a - -version 1.0.6.a ----------------- -* bug fix when setting the commit id in __pkginfo__ - -version 1.0.6 ----------------- -* the bug report button opens now the default mail client for sending bug report -* the __pkginfo__ is now updated with the commit id when MDANSE is built - -version 1.0.5 ----------------- -* bug fix on macos when closing the application from the Finder: the jobs manager thread was not properly closed -* the macos dmg file was corrupted due to the use of pkg_resources module for storing resources - -version 1.0.4.rc4 ----------------- -* bug fix in coordination number analysis: some pairs were never taken into account -* bug fix when transmutating atoms from an atom selection different to 'all' - -version 1.0.4.rc3 ----------------- -* bug fix in debian packager: add the python-setuptools dependency -* improved LAMMPS converter: the parsing of the config file is more tolerance in term of required keyword format - -version 1.0.4.rc2 ----------------- -* added support for gitflow bugfix branch to gitlab config file -* the DL_POLY converter is now compliant with DL_POLY 4 -* added the mass tolerance to LAMMP converter -* updated the LAMMP example trajectory with more accurate masses - -version 1.0.4.rc1 ----------------- -* bug fix in IWidget: the label of the configurator was not taken into account -* bug fix path_to_module function: the list of directories has to be parsed backwards -* raise an error when none or more than atom matches the mass stored in the LAMMPS config file -* modified the label for r value - -version 1.0.3.e: ----------------- -* bug fix relative to REGISTRY update - -version 1.0.3.d: ----------------- -* redirected the sys.stdout and sys.stderr to the LOGGER -* implemented a write method so as ConsoleHandler behaves as a file-like object -* the job short name appears now explicitely in the saved job files -* small refactoring of MDANSE __init__ -* small refactoring of ClassRegistry -* removed the explicit imports of the framework classes -* the plotter show the last loaded data now -* bug fix in rmsd job: the PBC were not applied to the calculation -* bug fix in AtomSelectionConfigurator::get_indexes -* bug fix when saving user definitions -* bug fix with the initial size of the user definitions plugins -* updated the job template writing -* small refactoring of the save job template command line option -* removed unused imports -* removed white spaces - -version 1.0.3.c: ----------------- -* bug fix with JobControllerPanel in case of crashing jobs -* regression fixed due to trials to get rid of relative imports MDANSE/Externals/pubsub package - -version 1.0.3.a: ----------------- -* updated `MDANSE/__pkginfo__.py` module - +version 0.1.0a3 +--------------- +* CHANGED plotting interface to a new 2-tab design +* ADDED user settings connected to every tab +* ADDED instrument definitions as a separate tab + +version 0.1.0a1 +--------------- +* ADDED a new interface based on qtpy +* ADDED a VTK 3D viewer adapted from E. Pellegrini's Waterstay project +* ADDED a plotting mechanism based on E. Pellegrini's implementation diff --git a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py index ba99a9bbae..8f35f5ea74 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py @@ -643,7 +643,7 @@ def set_reader(self, reader): ).astype(np.float32) self.du_log = np.array( [ - self._element_database.get_atom_property(at, "element") != "dummy" + self._element_database.get_atom_property(at, "dummy") == 0 for at in self._reader.atom_types ] ) @@ -651,7 +651,7 @@ def set_reader(self, reader): [ i for i, at in enumerate(self._reader.atom_types) - if self._element_database.get_atom_property(at, "element") != "dummy" + if self._element_database.get_atom_property(at, "dummy") == 0 ] ) self.covs = np.array( From 291452693b79d5a770170b92e78d3ec30a320f83 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 11 Dec 2024 12:02:56 +0000 Subject: [PATCH 49/82] Add dummy atom handling for centre-of-mass atoms --- .../MDANSE/Framework/AtomSelector/all_selector.py | 13 ++++++++++++- .../Src/MDANSE/Framework/Jobs/TrajectoryEditor.py | 3 +-- MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py | 4 ++++ MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py | 8 +++++++- 4 files changed, 24 insertions(+), 4 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py index d59502860d..8b1813e10c 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/all_selector.py @@ -40,4 +40,15 @@ def select_all( if check_exists: return True else: - return set(system._atom_indices) + dummy_list = [] + atom_list = system.atom_list + for atm in system._unique_elements: + if trajectory.get_atom_property(atm, "dummy"): + dummy_list.append(atm) + return set( + [ + index + for index in system._atom_indices + if atom_list[index] not in dummy_list + ] + ) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index 049da95593..e2c094c741 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -130,12 +130,11 @@ def initialize(self): conf = self.configuration["trajectory"]["instance"].configuration( self.configuration["frames"]["value"][0] ) - conf = conf.contiguous_configuration() coords = conf.coordinates[indices] if conf.is_periodic: com_conf = PeriodicRealConfiguration( new_chemical_system, - coords[self._indices], + coords, conf.unit_cell, ) else: diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 69169f494e..a85d8e1886 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -384,6 +384,10 @@ def create_average_atom(atom_dictionary: Dict[str, int], database: Trajectory): else: total += converted * entry[1] values[property] = total + is_dummy = 1 + for element_name, _ in atom_dictionary.items(): + is_dummy = is_dummy and database.get_atom_property(element_name, "dummy") + values["dummy"] = is_dummy return values diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index b3a0ff315c..71bccf6ca3 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -432,7 +432,13 @@ def get_atom_property(self, symbol: str, property: str): )[0] if len(temp) == 0: if property == "dummy": - return ATOMS_DATABASE.get_atom_property(symbol, property) + try: + return ATOMS_DATABASE.get_atom_property(symbol, property) + except KeyError: + if ( + "_" in symbol + ): # this is most likely an artificial atom from a molecule + return 0 # the molecule atoms are not dummy else: raise KeyError( f"Property {property} is not in the trajectory's internal database." From eb5b51bd6c28c0ea9681a9455de475b11c68182e Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 12 Dec 2024 13:44:46 +0000 Subject: [PATCH 50/82] Merge recent changes from protos --- .../HDFTrajectoryConfigurator.py | 7 +- .../Configurators/OutputFilesConfigurator.py | 13 +- .../OutputStructureConfigurator.py | 5 + .../OutputTrajectoryConfigurator.py | 5 + MDANSE/Src/MDANSE/Framework/Converters/DCD.py | 2 + MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py | 2 +- .../Framework/Session/CurrentSession.py | 2 +- .../DataViewModel/TrajectoryHolder.py | 40 +------ .../InputWidgets/AseInputFileWidget.py | 13 +- .../InputWidgets/CoordinateFileWidget.py | 9 +- .../InputWidgets/HDFTrajectoryWidget.py | 7 +- .../InputWidgets/InputFileWidget.py | 41 +++---- .../InstrumentResolutionWidget.py | 6 + .../InputWidgets/OutputFilesWidget.py | 72 +++++------ .../InputWidgets/OutputStructureWidget.py | 49 +++----- .../InputWidgets/OutputTrajectoryWidget.py | 58 +++++---- .../MDANSE_GUI/InputWidgets/QVectorsWidget.py | 10 +- .../Src/MDANSE_GUI/Session/LocalSession.py | 3 +- .../MDANSE_GUI/Session/StructuredSession.py | 31 +++-- MDANSE_GUI/Src/MDANSE_GUI/TabbedWindow.py | 24 +--- .../Src/MDANSE_GUI/Tabs/ConverterTab.py | 4 + MDANSE_GUI/Src/MDANSE_GUI/Tabs/GeneralTab.py | 15 ++- .../Src/MDANSE_GUI/Tabs/InstrumentTab.py | 3 +- MDANSE_GUI/Src/MDANSE_GUI/Tabs/JobTab.py | 17 ++- .../Src/MDANSE_GUI/Tabs/Models/JobHolder.py | 44 ++++--- .../MDANSE_GUI/Tabs/Models/PlotDataModel.py | 4 +- .../Src/MDANSE_GUI/Tabs/PlotSelectionTab.py | 18 +-- MDANSE_GUI/Src/MDANSE_GUI/Tabs/RunTab.py | 2 + .../Src/MDANSE_GUI/Tabs/TrajectoryTab.py | 14 ++- .../Src/MDANSE_GUI/Tabs/Views/PlotDataView.py | 7 ++ .../MDANSE_GUI/Tabs/Views/TrajectoryView.py | 4 + .../Src/MDANSE_GUI/Tabs/Visualisers/Action.py | 113 +++++++++++------- .../MDANSE_GUI/Tabs/Visualisers/DataWidget.py | 13 +- .../Tabs/Visualisers/InstrumentDetails.py | 9 +- .../Src/MDANSE_GUI/Widgets/GeneralWidgets.py | 8 +- 35 files changed, 364 insertions(+), 310 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/HDFTrajectoryConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/HDFTrajectoryConfigurator.py index 48a1357d9a..b58d8b1987 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/HDFTrajectoryConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/HDFTrajectoryConfigurator.py @@ -48,8 +48,11 @@ def configure(self, value): self._original_input = value InputFileConfigurator.configure(self, value) - - inputTraj = IInputData.create("HDFTrajectoryInputData", self["value"]) + try: + inputTraj = IInputData.create("HDFTrajectoryInputData", self["value"]) + except KeyError: + self.error_status = f"Could not use {value} as input trajectory" + return self["hdf_trajectory"] = inputTraj diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/OutputFilesConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/OutputFilesConfigurator.py index 521ed3499b..792c6722c7 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/OutputFilesConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/OutputFilesConfigurator.py @@ -15,6 +15,7 @@ # import os +from pathlib import PurePath from MDANSE import PLATFORM from MDANSE.Framework.Configurators.IConfigurator import IConfigurator @@ -52,6 +53,7 @@ def __init__(self, name, formats=None, **kwargs): self._formats = ( formats if formats is not None else OutputFilesConfigurator._default[-1] ) + self._forbidden_files = [] def configure(self, value): """ @@ -98,7 +100,16 @@ def configure(self, value): self["root"] = root self["formats"] = formats - self["files"] = ["%s%s" % (root, IFormat.create(f).extension) for f in formats] + self["files"] = [] + for extension in [IFormat.create(f).extension for f in formats]: + if extension in root[-len(extension) :]: + self["files"].append(root) + else: + self["files"].append(root + extension) + for file in self["files"]: + if PurePath(os.path.abspath(file)) in self._forbidden_files: + self.error_status = f"File {file} is either open or being written into. Please pick another name." + return self["value"] = self["files"] self["log_level"] = logs diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/OutputStructureConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/OutputStructureConfigurator.py index 2b81e4f666..cb0e50f4c8 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/OutputStructureConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/OutputStructureConfigurator.py @@ -15,6 +15,7 @@ # import os +from pathlib import PurePath from ase.io.formats import ioformats @@ -51,6 +52,7 @@ def __init__(self, name, formats=None, **kwargs): IConfigurator.__init__(self, name, **kwargs) self._formats = [fmt for fmt in ioformats if ioformats[fmt].can_write] + self._forbidden_files = [] def configure(self, value): """ @@ -87,6 +89,9 @@ def configure(self, value): self["root"] = root self["format"] = format self["file"] = root + if PurePath(os.path.abspath(self["file"])) in self._forbidden_files: + self.error_status = f"File {self['file']} is either open or being written into. Please pick another name." + return self["log_level"] = logs if logs == "no logs": self["write_logs"] = False diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/OutputTrajectoryConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/OutputTrajectoryConfigurator.py index 995ea47fc0..312ff8a9e9 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/OutputTrajectoryConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/OutputTrajectoryConfigurator.py @@ -15,6 +15,7 @@ # import os +from pathlib import PurePath import numpy as np @@ -54,6 +55,7 @@ def __init__(self, name, format=None, **kwargs): self._format = "MDTFormat" self._dtype = np.float64 self._compression = "none" + self._forbidden_files = [] self._chunk_limit = 128 def configure(self, value: tuple): @@ -98,6 +100,9 @@ def configure(self, value: tuple): if not self["extension"] in temp_name[-5:]: # capture most extension lengths temp_name += self["extension"] self["file"] = temp_name + if PurePath(os.path.abspath(self["file"])) in self._forbidden_files: + self.error_status = f"File {self['file']} is either open or being written into. Please pick another name." + return self["dtype"] = self._dtype self["compression"] = self._compression self["chunk_size"] = self._chunk_limit diff --git a/MDANSE/Src/MDANSE/Framework/Converters/DCD.py b/MDANSE/Src/MDANSE/Framework/Converters/DCD.py index 5e3e41aa29..ce42b8d620 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/DCD.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/DCD.py @@ -274,6 +274,8 @@ class DCD(Converter): Converts a DCD trajectory to a HDF trajectory. """ + label = "DCD" + settings = collections.OrderedDict() settings["pdb_file"] = ( "InputFileConfigurator", diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py b/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py index 31f150684d..5184111256 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py @@ -27,7 +27,7 @@ class Infrared(IJob): enabled = True - label = "Dipole AutoCorrelation Function" + label = "Infrared Spectrum" category = ( "Analysis", diff --git a/MDANSE/Src/MDANSE/Framework/Session/CurrentSession.py b/MDANSE/Src/MDANSE/Framework/Session/CurrentSession.py index f757a61117..844b7eb8a3 100644 --- a/MDANSE/Src/MDANSE/Framework/Session/CurrentSession.py +++ b/MDANSE/Src/MDANSE/Framework/Session/CurrentSession.py @@ -35,7 +35,7 @@ def load_session(self, fname: str): class SessionSettings(AbstractSession): def __init__(self): super().__init__() - self.main_path = "." + self.main_path = os.path.abspath(".") def create_structured_project(self): self.relative_paths = { diff --git a/MDANSE_GUI/Src/MDANSE_GUI/DataViewModel/TrajectoryHolder.py b/MDANSE_GUI/Src/MDANSE_GUI/DataViewModel/TrajectoryHolder.py index f0e8b89b43..d8ad00d350 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/DataViewModel/TrajectoryHolder.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/DataViewModel/TrajectoryHolder.py @@ -15,6 +15,7 @@ # import hashlib import os +from pathlib import PurePath from qtpy.QtGui import QStandardItemModel, QStandardItem from qtpy.QtCore import QObject, Slot @@ -22,27 +23,6 @@ from MDANSE.MLogging import LOG from MDANSE.Framework.InputData import InputFileData -from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData - -# class TrajectoryItem(QStandardItem): - -# def __init__(self, *args, trajectory = None): -# super().__init__(*args) -# self._trajectory = trajectory - - -# class TrajectoryHolder(QStandardItemModel): - -# def __init__(self, parent: QObject = None): -# super().__init__(parent=parent) - -# @Slot(object) -# def addItem(self, new_entry: InputFileData): -# traj = TrajectoryItem(new_entry.basename, trajectory = new_entry) -# self.appendRow([traj]) - -# @Slot(object) -# def acceptNewTrajectory(self, new_trajectory): class FileObject: @@ -54,11 +34,12 @@ def __init__(self, hash_function=hashlib.sha256): self.hash_function = hash_function self.hash = -1 - def setFilename(self, fname: str): + def setFilename(self, some_fname: str): + fname = str(some_fname) abspath, filename = os.path.split(fname) self.extension = str(filename).split(".")[-1] self.filename = filename - self.absolute_path = abspath + self.absolute_path = PurePath(abspath) self.hash = self.calculateHash(fname) def calculateHash(self, fname, chunk_size=1024 * 512): @@ -111,7 +92,7 @@ def __init__(self, *args, **kwargs): self.file_info = FileObject() if self.filename != "NULL": - self.file_info.setFilename(self.filename) + self.file_info.setFilename(PurePath(self.filename)) self.setText(os.path.split(self.filename)[1]) @@ -129,14 +110,3 @@ def __init__(self, parent: QObject = None): def addItem(self, new_entry: InputFileData): traj = TrajectoryItem(new_entry.basename, trajectory=new_entry) self.appendRow([traj]) - - @Slot(str) - def acceptNewTrajectory(self, fname: str): - LOG.info(f"Received {fname}") - data = HDFTrajectoryInputData(fname) - item = TrajectoryItem(fname=fname, trajectory=data, mdanse_tag="hdf_trajectory") - LOG.info("Created TrajectoryItem") - self.appendRow(item) - tkey = item.file_info.hash - self._trajectory_objects[tkey] = data - LOG.info("assigned new trajectory to the dictionary") diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AseInputFileWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AseInputFileWidget.py index 6033dc98fb..2cfad49425 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AseInputFileWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/AseInputFileWidget.py @@ -13,6 +13,9 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # +import os +from pathlib import PurePath + from qtpy.QtWidgets import QLineEdit, QPushButton, QFileDialog, QComboBox from qtpy.QtCore import Slot from ase.io.formats import filetype @@ -35,12 +38,12 @@ def __init__(self, *args, **kwargs): default_value = "" try: parent = kwargs.get("parent", None) - self.default_path = parent.default_path + self.default_path = PurePath(parent.default_path) except KeyError: - self.default_path = "." + self.default_path = PurePath(os.path.abspath(".")) LOG.error("KeyError in InputFileWidget - can't get default path.") except AttributeError: - self.default_path = "." + self.default_path = PurePath(os.path.abspath(".")) LOG.error("AttributeError in InputFileWidget - can't get default path.") default_value = kwargs.get("default", "") if self._tooltip: @@ -76,11 +79,11 @@ def valueFromDialog(self): new_value = self._file_dialog( self.parent(), # the parent of the dialog "Load file", # the label of the window - self.default_path, # the initial search path + str(self.default_path), # the initial search path self._qt_file_association, # text string specifying the file name filter. ) if new_value is not None: - self._field.setText(new_value[0]) + self._field.setText(str(PurePath(new_value[0]))) self.updateValue() try: type_guess = filetype(new_value[0]) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/CoordinateFileWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/CoordinateFileWidget.py index 9f2b1fa62f..3d7b1a38ed 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/CoordinateFileWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/CoordinateFileWidget.py @@ -14,6 +14,7 @@ # along with this program. If not, see . # import os +from pathlib import PurePath import MDAnalysis as mda from qtpy.QtWidgets import QFileDialog @@ -51,19 +52,21 @@ def valueFromDialog(self): new_value = self._file_dialog( self.parent(), "Load file", - self.default_path, + str(self.default_path), self._qt_file_association, ) if new_value is not None and new_value[0]: - values = ['"' + value + '"' for value in new_value[0]] + values = ['"' + str(PurePath(value)) + '"' for value in new_value[0]] self._field.setText("[" + ", ".join(values) + "]") self.updateValue() try: LOG.info( f"Settings path of {self._job_name} to {os.path.split(new_value[0][0])[0]}" ) - paths_group.set(self._job_name, os.path.split(new_value[0][0])[0]) + paths_group.set( + self._job_name, str(PurePath(os.path.split(new_value[0][0])[0])) + ) except: LOG.error( f"session.set_path failed for {self._job_name}, {os.path.split(new_value[0][0])[0]}" diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/HDFTrajectoryWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/HDFTrajectoryWidget.py index a147d8e6bf..46de7aa1e5 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/HDFTrajectoryWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/HDFTrajectoryWidget.py @@ -14,6 +14,7 @@ # along with this program. If not, see . # import os +from pathlib import PurePath from qtpy.QtWidgets import QLabel @@ -30,11 +31,11 @@ def __init__(self, *args, **kwargs): except AttributeError: filename = None if filename is not None: - self._configurator.configure(filename) - label = QLabel(filename, self._base) + self._configurator.configure(str(filename)) + label = QLabel(str(filename), self._base) self._layout.addWidget(label) trajectory_path, _ = os.path.split(filename) - self.default_path = trajectory_path + self.default_path = PurePath(trajectory_path) else: label = QLabel("No Trajectory available", self._base) self._layout.addWidget(label) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InputFileWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InputFileWidget.py index 6851fa5775..2daaaab7b8 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InputFileWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InputFileWidget.py @@ -14,6 +14,7 @@ # along with this program. If not, see . # import os +from pathlib import PurePath from qtpy.QtWidgets import QLineEdit, QPushButton, QFileDialog from qtpy.QtCore import Slot @@ -33,29 +34,19 @@ def __init__(self, *args, file_dialog=QFileDialog.getOpenFileName, **kwargs): else: default_value = "" parent = kwargs.get("parent", None) + self._parent = parent if parent is not None: self._job_name = parent._job_name self._settings = parent._settings try: - paths_group = self._settings.group("paths") - try: - self.default_path = paths_group.get(self._job_name) - except KeyError: - paths_group.add( - self._job_name, - ".", - f"The filesystem path recently used by {self._job_name}", - ) - self.default_path = "." + parent = kwargs.get("parent", None) + self.default_path = PurePath(parent._default_path) + except KeyError: + self.default_path = PurePath(os.path.abspath(".")) + LOG.error("KeyError in OutputFilesWidget - can't get default path.") except AttributeError: - try: - self.default_path = parent.default_path - except KeyError: - self.default_path = "." - LOG.error("KeyError in InputFileWidget - can't get default path.") - except AttributeError: - self.default_path = "." - LOG.error("AttributeError in InputFileWidget - can't get default path.") + self.default_path = PurePath(os.path.abspath(".")) + LOG.error("AttributeError in OutputFilesWidget - can't get default path.") default_value = kwargs.get("default", "") if self._tooltip: self._tooltip_text = self._tooltip @@ -95,25 +86,23 @@ def valueFromDialog(self): This will start a FileDialog, take the resulting path, and emit a signal to update the value show by the GUI. """ - paths_group = self._settings.group("paths") - try: - self.default_path = paths_group.get(self._job_name) - except: - LOG.warning(f"session.get_path failed for {self._job_name}") new_value = self._file_dialog( self.parent(), # the parent of the dialog "Load file", # the label of the window - self.default_path, # the initial search path + str(self._parent._default_path), # the initial search path self._qt_file_association, # text string specifying the file name filter. ) if new_value is not None and new_value[0]: - self._field.setText(new_value[0]) + self._field.setText(str(PurePath(new_value[0]))) self.updateValue() try: LOG.info( f"Settings path of {self._job_name} to {os.path.split(new_value[0])[0]}" ) - paths_group.set(self._job_name, os.path.split(new_value[0])[0]) + if self._parent is not None: + self._parent._default_path = str( + PurePath(os.path.split(new_value[0])[0]) + ) except: LOG.error( f"session.set_path failed for {self._job_name}, {os.path.split(new_value[0])[0]}" diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InstrumentResolutionWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InstrumentResolutionWidget.py index 44eee6dd2d..fb582929f3 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InstrumentResolutionWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InstrumentResolutionWidget.py @@ -125,6 +125,10 @@ def set_field_values(self, new_params: dict): @Slot(str) def change_function(self, function: str, optional_parameters: dict = None): + # need to disconnect textChanged otherwise updateValue will + # be called multiple times as the field data will be changed + # during the function change + [field.textChanged.disconnect() for field in self._fields] if optional_parameters is None: if function in init_parameters.keys(): new_params = init_parameters[function] @@ -141,6 +145,8 @@ def change_function(self, function: str, optional_parameters: dict = None): self._type_combo.setCurrentText(function) self._type_combo.blockSignals(False) self.set_field_values(new_params) + self.updateValue() + [field.textChanged.connect(self.updateValue) for field in self._fields] def get_widget_value(self): function = widget_text_map[self._type_combo.currentText()] diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputFilesWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputFilesWidget.py index d74d9b5ee8..de0bb80563 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputFilesWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputFilesWidget.py @@ -13,10 +13,9 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -import glob -import itertools import os import os.path +from pathlib import PurePath from qtpy.QtWidgets import QLineEdit, QPushButton, QFileDialog, QLabel, QComboBox from qtpy.QtCore import Slot, Qt @@ -35,18 +34,32 @@ def __init__(self, *args, **kwargs): super().__init__(*args, layout_type="QGridLayout", **kwargs) default_value = self._configurator.default try: - parent = kwargs.get("parent", None) - self.default_path = parent.default_path + self._parent = kwargs.get("parent", None) + self.default_path = PurePath(self._parent._default_path) except KeyError: - self.default_path = "." + self.default_path = PurePath(os.path.abspath(".")) LOG.error("KeyError in OutputFilesWidget - can't get default path.") except AttributeError: - self.default_path = "." + self.default_path = PurePath(os.path.abspath(".")) LOG.error("AttributeError in OutputFilesWidget - can't get default path.") + else: + self._session = self._parent._parent_tab._session + try: + self._parent = kwargs.get("parent", None) + jobname = str(self._parent._job_instance.label).replace(" ", "") + guess_name = str( + PurePath(os.path.join(self.default_path, jobname + "_result1")) + ) + except: + guess_name = str(PurePath(default_value[0])) + LOG.error("It was not possible to get the job name from the parent") + while os.path.exists(guess_name + ".mda"): + prefix, number = guess_name.split("_result") + guess_name = prefix + "_result" + str(1 + int(number)) self.file_association = "Output file name (*)" self._value = default_value - self._field = QLineEdit(default_value[0], self._base) - self._field.setPlaceholderText(default_value[0]) + self._field = QLineEdit(str(guess_name), self._base) + self._field.setPlaceholderText(str(guess_name)) self.type_box = CheckableComboBox(self._base) self.type_box.addItems(self._configurator.formats) self.type_box.set_default("MDAFormat") @@ -92,38 +105,22 @@ def file_dialog(self): This will start a FileDialog, take the resulting path, and emit a signal to update the value show by the GUI. """ + try: + self.default_path = PurePath(self._parent._default_path) + except AttributeError: + self.default_path = PurePath(os.path.abspath(".")) new_value = QFileDialog.getSaveFileName( self._base, # the parent of the dialog "Save files", # the label of the window - self.default_path, # the initial search path + str(self.default_path), # the initial search path self.file_association, # text string specifying the file name filter. ) if len(new_value[0]) > 0: - self._field.setText(new_value[0]) + self._field.setText(str(PurePath(new_value[0]))) self.updateValue() - @staticmethod - def _get_unique_filename(directory, basename): - filesInDirectory = [ - os.path.join(directory, e) - for e in itertools.chain( - glob.iglob(os.path.join(directory, "*")), - glob.iglob(os.path.join(directory, ".*")), - ) - if os.path.isfile(os.path.join(directory, e)) - ] - basenames = [os.path.splitext(f)[0] for f in filesInDirectory] - - initialPath = path = os.path.join(directory, basename) - comp = 1 - while True: - if path in basenames: - path = "%s(%d)" % (initialPath, comp) - comp += 1 - continue - return path - def get_widget_value(self): + self._configurator._forbidden_files = self._session.reserved_filenames() filename = self._field.text() if len(filename) < 1: filename = self._default_value[0] @@ -131,15 +128,4 @@ def get_widget_value(self): formats = self.type_box.checked_values() log_level = self.logs_combo.currentText() - return (filename, formats, log_level) - - def set_data(self, datakey): - basename = "%s_%s" % ( - os.path.splitext(os.path.basename(datakey))[0], - self._parent.type, - ) - trajectoryDir = os.path.dirname(datakey) - - path = OutputFilesWidget._get_unique_filename(trajectoryDir, basename) - - self._filename.SetValue(path) + return (str(PurePath(os.path.abspath(filename))), formats, log_level) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputStructureWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputStructureWidget.py index 406af50a57..809b3cec6f 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputStructureWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputStructureWidget.py @@ -13,10 +13,9 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -import glob -import itertools import os import os.path +from pathlib import PurePath from qtpy.QtWidgets import QComboBox, QLineEdit, QPushButton, QFileDialog, QLabel from qtpy.QtCore import Slot, Qt @@ -35,19 +34,27 @@ def __init__(self, *args, **kwargs): default_value = self._configurator.default try: parent = kwargs.get("parent", None) - self.default_path = parent.default_path + self.default_path = PurePath(parent.default_path) except KeyError: - self.default_path = "." + self.default_path = PurePath(os.path.abspath(".")) LOG.error("KeyError in OutputTrajectoryWidget - can't get default path.") except AttributeError: - self.default_path = "." + self.default_path = PurePath(os.path.abspath(".")) LOG.error( "AttributeError in OutputTrajectoryWidget - can't get default path." ) + try: + parent = kwargs.get("parent", None) + guess_name = str(PurePath(os.path.join(self.default_path, "POSCAR"))) + except: + guess_name = str(PurePath(default_value[0])) + LOG.error("It was not possible to get the job name from the parent") + else: + self._session = parent._parent_tab._session self.file_association = "Output file name (*)" self._value = default_value - self._field = QLineEdit(default_value[0], self._base) - self._field.setPlaceholderText(default_value[0]) + self._field = QLineEdit(str(guess_name), self._base) + self._field.setPlaceholderText(str(guess_name)) self.format_box = QComboBox(self._base) self.format_box.addItems(self._configurator._formats) self.format_box.setCurrentText(default_value[1]) @@ -101,38 +108,18 @@ def file_dialog(self): new_value = QFileDialog.getSaveFileName( self._base, # the parent of the dialog "Load a file", # the label of the window - self.default_path, # the initial search path + str(self.default_path), # the initial search path self.file_association, # text string specifying the file name filter. ) if len(new_value[0]) > 0: - self._field.setText(new_value[0]) + self._field.setText(str(PurePath(new_value[0]))) self.updateValue() - @staticmethod - def _get_unique_filename(directory, basename): - filesInDirectory = [ - os.path.join(directory, e) - for e in itertools.chain( - glob.iglob(os.path.join(directory, "*")), - glob.iglob(os.path.join(directory, ".*")), - ) - if os.path.isfile(os.path.join(directory, e)) - ] - basenames = [os.path.splitext(f)[0] for f in filesInDirectory] - - initialPath = path = os.path.join(directory, basename) - comp = 1 - while True: - if path in basenames: - path = "%s(%d)" % (initialPath, comp) - comp += 1 - continue - return path - def get_widget_value(self): + self._configurator._forbidden_files = self._session.reserved_filenames() filename = self._field.text() if len(filename) < 1: filename = self._default_value[0] format = self.format_box.currentText() log_level = self.logs_combo.currentText() - return (filename, format, log_level) + return (os.path.abspath(filename), format, log_level) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputTrajectoryWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputTrajectoryWidget.py index 77997ec7be..7e60eb3072 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputTrajectoryWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/OutputTrajectoryWidget.py @@ -13,10 +13,9 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -import glob -import itertools import os import os.path +from pathlib import PurePath from qtpy.QtWidgets import ( QComboBox, @@ -45,20 +44,34 @@ def __init__(self, *args, **kwargs): super().__init__(*args, layout_type="QGridLayout", **kwargs) default_value = self._configurator.default try: - parent = kwargs.get("parent", None) - self.default_path = parent.default_path + self._parent = kwargs.get("parent", None) + self.default_path = PurePath(self._parent._default_path) except KeyError: - self.default_path = "." + self.default_path = PurePath(os.path.abspath(".")) LOG.error("KeyError in OutputTrajectoryWidget - can't get default path.") except AttributeError: - self.default_path = "." + self.default_path = PurePath(os.path.abspath(".")) LOG.error( "AttributeError in OutputTrajectoryWidget - can't get default path." ) + else: + self._session = self._parent._parent_tab._session + try: + self._parent = kwargs.get("parent", None) + jobname = str(self._parent._job_instance.label).replace(" ", "") + guess_name = str( + PurePath(os.path.join(self.default_path, jobname + "_trajectory1")) + ) + except: + guess_name = str(PurePath(default_value[0])) + LOG.error("It was not possible to get the job name from the parent") + while os.path.exists(guess_name + ".mdt"): + prefix, number = guess_name.split("_trajectory") + guess_name = str(PurePath(prefix + "_trajectory" + str(1 + int(number)))) self.file_association = "MDT trajectory (*.mdt)" self._value = default_value - self._field = QLineEdit(default_value[0], self._base) - self._field.setPlaceholderText(default_value[0]) + self._field = QLineEdit(str(guess_name), self._base) + self._field.setPlaceholderText(str(guess_name)) self.dtype_box = QComboBox(self._base) self.dtype_box.addItems(["float16", "float32", "float64"]) self.dtype_box.setCurrentText("float64") @@ -131,41 +144,24 @@ def file_dialog(self): This will start a FileDialog, take the resulting path, and emit a signal to update the value show by the GUI. """ + self.default_path = self._parent._default_path new_value = QFileDialog.getSaveFileName( self._base, # the parent of the dialog "Save file", # the label of the window - self.default_path, # the initial search path + str(self.default_path), # the initial search path self.file_association, # text string specifying the file name filter. ) if len(new_value[0]) > 0: - self._field.setText(new_value[0]) + self._field.setText(str(PurePath(new_value[0]))) self.updateValue() - @staticmethod - def _get_unique_filename(directory, basename): - filesInDirectory = [ - os.path.join(directory, e) - for e in itertools.chain( - glob.iglob(os.path.join(directory, "*")), - glob.iglob(os.path.join(directory, ".*")), - ) - if os.path.isfile(os.path.join(directory, e)) - ] - basenames = [os.path.splitext(f)[0] for f in filesInDirectory] - - initialPath = path = os.path.join(directory, basename) - comp = 1 - while True: - if path in basenames: - path = "%s(%d)" % (initialPath, comp) - comp += 1 - continue - return path - def get_widget_value(self): + self._configurator._forbidden_files = self._session.reserved_filenames() filename = self._field.text() if len(filename) < 1: filename = self._default_value[0] + else: + self._parent.set_trajectory(os.path.abspath(filename)) dtype = dtype_lookup[self.dtype_box.currentText()] chunk_size = self.chunk_box.value() compression = self.compression_box.currentText() diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py index 517f94c5d2..3b4893709d 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py @@ -124,7 +124,7 @@ def __init__(self, *args, **kwargs): self._selector.currentTextChanged.connect(self._model.switch_qvector_type) self._selector.setCurrentIndex(1) self._model.itemChanged.connect(self.updateValue) - self._model.type_changed.connect(self.updateValue) + self._model.type_changed.connect(self.type_change_update) self.updateValue() if self._tooltip: tooltip_text = self._tooltip @@ -140,6 +140,14 @@ def __init__(self, *args, **kwargs): self._view.setSizePolicy(policy) self._view.horizontalHeader().hide() + def type_change_update(self): + # need to disconnect itemChanged otherwise updateValue will + # be called multiple times as the item data has been changed + # during the type update + self._model.itemChanged.disconnect() + self.updateValue() + self._model.itemChanged.connect(self.updateValue) + @Slot(bool) def validate_model_parameters(self, all_are_correct: bool): if all_are_correct: diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Session/LocalSession.py b/MDANSE_GUI/Src/MDANSE_GUI/Session/LocalSession.py index 72bfc25421..23dba24093 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Session/LocalSession.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Session/LocalSession.py @@ -15,6 +15,7 @@ # import os import json +from pathlib import PurePath from typing import Dict, List from qtpy.QtCore import QObject, Signal, Slot @@ -77,7 +78,7 @@ def get_parameter(self, key: str) -> str: return value def get_path(self, key: str) -> str: - value = self._paths.get(key, ".") + value = self._paths.get(key, os.path.abspath(".")) return value def set_path(self, key: str, value: str): diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Session/StructuredSession.py b/MDANSE_GUI/Src/MDANSE_GUI/Session/StructuredSession.py index 29044ef8e1..4ea4b1e230 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Session/StructuredSession.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Session/StructuredSession.py @@ -15,7 +15,8 @@ # import os -from typing import Dict +from typing import Dict, List +from pathlib import PurePath from qtpy.QtCore import QObject, Signal, Slot, Qt, QModelIndex from qtpy.QtGui import QStandardItem, QStandardItemModel @@ -25,7 +26,6 @@ from MDANSE import PLATFORM from MDANSE.MLogging import LOG -from MDANSE.Framework.Units import measure, unit_lookup class UserSettingsModel(QStandardItemModel): @@ -38,7 +38,7 @@ def __init__(self, *args, settings_filename: str = "", **kwargs): self._settings = SettingsFile(settings_filename) self._settings.load_from_file() else: - LOG.warning(f"Called UserSettingsModel without settings_filename") + LOG.warning("Called UserSettingsModel without settings_filename") return self._entries_present = {} self._groups_present = {} @@ -51,7 +51,7 @@ def __init__(self, *args, settings_filename: str = "", **kwargs): # self.scan_model() def refresh(self): - self._settings.load_from_file() + # self._settings.load_from_file() self.populate_model() return @@ -166,6 +166,7 @@ def modify_item( @Slot("QStandardItem*") def on_value_changed(self, item: "QStandardItem"): + item_key = item.text() index = item.index() column = index.column() row = index.row() @@ -202,7 +203,7 @@ def add(self, varname: str, value: str, comment: str): self._comments[varname] = comment def set(self, varname: str, value: str): - if not varname in self._settings: + if varname not in self._settings: LOG.warning( f"Group {self._name} has no entry {varname}. Add it first using add()." ) @@ -211,7 +212,7 @@ def set(self, varname: str, value: str): return True def set_comment(self, varname: str, value: str): - if not varname in self._settings: + if varname not in self._settings: LOG.warning( f"Group {self._name} has no entry {varname}. Add it first using add()." ) @@ -353,6 +354,7 @@ def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) self._models = {} self._configs = {} + self._reserved_filenames = [] self._state = None self._main_config_name = "mdanse_general_settings" self._filename = kwargs.get("filename", self._main_config_name) @@ -374,6 +376,21 @@ def load(self, fname: str = None): """Included for compatibility with LocalSession only. Now each component loads its own config separately.""" + def reserved_filenames(self) -> List[str]: + return self._reserved_filenames + + @Slot(str) + def protect_filename(self, some_filename: str): + new_filename = PurePath(os.path.abspath(some_filename)) + self._reserved_filenames.append(new_filename) + + @Slot(str) + def free_filename(self, some_filename: str): + filename = PurePath(os.path.abspath(some_filename)) + if filename in self._reserved_filenames: + index = self._reserved_filenames.index(filename) + self._reserved_filenames.pop(index) + def main_settings(self): return self._configs[self._main_config_name] @@ -438,7 +455,7 @@ def populate_defaults(self): def get_path(self, key: str) -> str: settings = self._configs[self._main_config_name] group = settings["paths"] - value = group.get(key, ".") + value = group.get(key, os.path.abspath(".")) return value def set_path(self, key: str, value: str): diff --git a/MDANSE_GUI/Src/MDANSE_GUI/TabbedWindow.py b/MDANSE_GUI/Src/MDANSE_GUI/TabbedWindow.py index dcbeac6145..af0e29d32e 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/TabbedWindow.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/TabbedWindow.py @@ -14,6 +14,7 @@ # along with this program. If not, see . # import os +from pathlib import PurePath from collections import defaultdict from importlib import metadata @@ -58,9 +59,6 @@ class TabbedWindow(QMainWindow): QMainWindow - the base class. """ - file_name_for_loading = Signal(str) - converter_name_for_dialog = Signal(str) - def __init__( self, *args, @@ -186,8 +184,6 @@ def setupToolbar(self): # self._toolBar.setMovable(True) self._toolBar.setObjectName("main toolbar") valid_keys = [ - # ('load', self.loadTrajectory), - # ('plus', self.loadTrajectory), ("periodic_table", self.launchPeriodicTable), ("element", self.launchElementsEditor), ("units", self.launchUnitsEditor), @@ -236,18 +232,6 @@ def launch_dialog(self, dialog) -> None: else: dialog.show() - @Slot() - def loadTrajectory(self): - fname = QFileDialog.getOpenFileName( - self, - "Load an MD trajectory", - self.workdir, - "MDT files (*.mdt);;HDF5 files (*.h5 *.hdf);;All files (*)", - ) - LOG.info(fname) - if len(fname[0]) > 0: - self.file_name_for_loading.emit(fname[0]) - @Slot(bool) def invertToolbar(self, dark=False): if dark: @@ -306,6 +290,9 @@ def createConverterViewer(self): job_tab.set_job_starter(self._job_holder) self.tabs.addTab(job_tab._core, name) self._tabs[name] = job_tab + self.tabs.tabBar().tabBarClicked.connect( + job_tab.update_action_on_tab_activation + ) def createActionsViewer(self): name = "Actions" @@ -319,7 +306,8 @@ def createActionsViewer(self): instrument_model=self._instrument_model, ) job_tab.set_job_starter(self._job_holder) - self.tabs.addTab(job_tab._core, name) + jobtab_index = self.tabs.addTab(job_tab._core, name) + job_tab.set_own_index(jobtab_index) self._tabs[name] = job_tab self.tabs.tabBar().tabBarClicked.connect( job_tab.update_action_on_tab_activation diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/ConverterTab.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/ConverterTab.py index 90d435b118..ac5e1b10e0 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/ConverterTab.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/ConverterTab.py @@ -55,6 +55,10 @@ def set_job_starter(self, job_starter): def set_current_trajectory(self, new_name: str): self._current_trajectory = new_name + @Slot() + def update_action_on_tab_activation(self): + self.action.test_file_outputs() + def grouped_settings(self): results = super().grouped_settings() results += [ diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/GeneralTab.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/GeneralTab.py index 79a89e5dfa..37635b55ea 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/GeneralTab.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/GeneralTab.py @@ -13,9 +13,9 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # - - +import os from typing import Dict, Tuple +from pathlib import PurePath from qtpy.QtCore import QObject, Slot, Signal, QMessageLogger from qtpy.QtWidgets import QListView @@ -95,7 +95,7 @@ def grouped_settings(self): """ group1 = [ "Generic settings", # name of the group of settings - {"path": "."}, # a dictionary of settings + {"path": os.path.abspath(".")}, # a dictionary of settings { "path": "The path last used by this GUI element." }, # a dictionary of comments @@ -167,10 +167,12 @@ def get_path(self, path_key: str): path = paths_group.get(path_key) except KeyError: paths_group.add( - path_key, ".", f"Filesystem path recently used by {path_key}" + path_key, + os.path.abspath("."), + f"Filesystem path recently used by {path_key}", ) - path = "." - return path + path = os.path.abspath(".") + return str(PurePath(path)) def set_path(self, path_key: str, path_value: str): paths_group = self._settings.group("paths") @@ -178,6 +180,7 @@ def set_path(self, path_key: str, path_value: str): paths_group.add( path_key, path_value, f"Filesystem path recently used by {path_key}" ) + self._session.save() @Slot() def save_state(self): diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/InstrumentTab.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/InstrumentTab.py index fb8dd587eb..0406482504 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/InstrumentTab.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/InstrumentTab.py @@ -75,7 +75,8 @@ def load_trajectories(self): self._view.add_instrument() @Slot(str) - def load_trajectory(self, fname: str): + def load_trajectory(self, some_fname: str): + fname = str(some_fname) if len(fname) > 0: _, short_name = os.path.split(fname) try: diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/JobTab.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/JobTab.py index 1d2ead18ed..937165f34d 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/JobTab.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/JobTab.py @@ -13,6 +13,8 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # +import os +from pathlib import PurePath from functools import partial from qtpy.QtCore import Slot from qtpy.QtWidgets import QWidget, QComboBox, QLabel @@ -47,6 +49,7 @@ def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) self._current_trajectory = "" self._job_starter = None + self._own_index = -1 self._instrument_index = -1 self._trajectory_combo = QComboBox() self._trajectory_combo.setEditable(False) @@ -65,6 +68,9 @@ def __init__(self, *args, **kwargs): self.action._parent_tab = self self._visualiser._parent_tab = self + def set_own_index(self, index: int): + self._own_index = index + def set_job_starter(self, job_starter): self._job_starter = job_starter self.action.new_thread_objects.connect(self._job_starter.startProcess) @@ -91,7 +97,7 @@ def set_current_trajectory(self, index: int) -> None: if traj_model.rowCount() < 1: # the combobox changed and there are no trajectories, they # were probably deleted lets clear the action widgets - self.action.set_trajectory(path=None, trajectory=None) + self.action.set_trajectory(trajectory=None) self.action.clear_panel() return @@ -102,7 +108,7 @@ def set_current_trajectory(self, index: int) -> None: # The combobox was changed we need to update the action # widgets with the new trajectory self.action.set_trajectory( - path=None, trajectory=traj_model._nodes[node_number][0] + trajectory=str(PurePath(os.path.abspath(traj_model._nodes[node_number][0]))) ) current_item = self._core.current_item() if current_item is not None: @@ -128,8 +134,11 @@ def update_action_after_instrument_change(self, index: int): return self._needs_updating = True - @Slot() - def update_action_on_tab_activation(self): + @Slot(int) + def update_action_on_tab_activation(self, current_index: int): + if current_index != self._own_index: + return + self.action.test_file_outputs() if self._needs_updating: current_item = self._core.current_item() if current_item is not None: diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/JobHolder.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/JobHolder.py index 36d6ebd43d..8cc46ee301 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/JobHolder.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/JobHolder.py @@ -94,6 +94,7 @@ class JobEntry(Handler, QObject): of current jobs. It is used for reporting the task progress to the GUI.""" for_loading = Signal(str) + free_filename = Signal(str) def __init__( self, @@ -106,6 +107,7 @@ def __init__( super().__init__() QObject.__init__(self) self._command = command + self._finished = False self._parameters = {} self._pause_event = pause_event self._load_afterwards = load_afterwards @@ -161,26 +163,36 @@ def update_fields(self): @Slot(bool) def on_finished(self, success: bool): + if self._finished: + return + self._finished = True + file_name = self.expected_output() if success: - self._current_state.finish() if self._load_afterwards: - try: - len(self._parameters["output_files"][1]) - except TypeError: # job is a converter - file_name = self._parameters["output_files"][0] - if ".mdt" not in file_name[-5:]: - file_name += ".mdt" - self.for_loading.emit(file_name) - else: # job is an analysis - if "MDAFormat" in self._parameters["output_files"][1]: - file_name = self._parameters["output_files"][0] - if ".mda" not in file_name[-5:]: - file_name += ".mda" - self.for_loading.emit(file_name) + self.for_loading.emit(file_name) + self._current_state.finish() else: self._current_state.fail() + self.free_filename.emit(file_name) self.update_fields() + def expected_output(self) -> str: + try: + len(self._parameters["output_files"][1]) + except TypeError: # job is a converter + file_name = self._parameters["output_files"][0] + if ".mdt" not in file_name[-5:]: + file_name += ".mdt" + return file_name + else: # job is an analysis + if "MDAFormat" in self._parameters["output_files"][1]: + file_name = self._parameters["output_files"][0] + if ".mda" not in file_name[-5:]: + file_name += ".mda" + return file_name + else: + return self._parameters["output_files"][0] + @Slot(int) def on_started(self, target_steps: int): LOG.info(f"Item received on_started: {target_steps} total steps") @@ -238,6 +250,8 @@ class JobHolder(QStandardItemModel): trajectory_for_loading = Signal(str) results_for_loading = Signal(str) + protect_filename = Signal(str) + unprotect_filename = Signal(str) new_job_started = Signal() def __init__(self, parent: QObject = None): @@ -302,6 +316,7 @@ def startProcess(self, job_vars: list, load_afterwards=False): communicator.moveToThread(watcher_thread) entry_number = self.next_number item_th.parameters = job_vars[1] + item_th.free_filename.connect(self.unprotect_filename) if load_afterwards: if job_vars[0] in Converter.subclasses(): item_th.for_loading.connect(self.trajectory_for_loading) @@ -324,6 +339,7 @@ def startProcess(self, job_vars: list, load_afterwards=False): task_name = str("This should have been a job name") name_item = QStandardItem(task_name) name_item.setData(entry_number, role=Qt.ItemDataRole.UserRole) + self.protect_filename.emit(item_th.expected_output()) self.appendRow( [ name_item, diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/PlotDataModel.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/PlotDataModel.py index 72c6c0023e..f5c2b91b5b 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/PlotDataModel.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/PlotDataModel.py @@ -14,6 +14,8 @@ # along with this program. If not, see . # from abc import abstractmethod +import os +from pathlib import PurePath import h5py from qtpy.QtCore import QObject, Slot, Signal, QMutex, QModelIndex, Qt @@ -70,7 +72,7 @@ def __init__(self, *args, **kwargs): def data_path(self) -> str: parent_path = self.parent().data_path() own_path = self.data(role=Qt.ItemDataRole.UserRole) - return "/".join([parent_path, own_path]) + return str(PurePath(os.path.join(parent_path, own_path))) def file_number(self) -> int: return self.parent().file_number() diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/PlotSelectionTab.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/PlotSelectionTab.py index 93c0cfd148..3d798ac448 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/PlotSelectionTab.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/PlotSelectionTab.py @@ -15,6 +15,7 @@ # import os from functools import partial +from pathlib import PurePath from qtpy.QtCore import Slot from qtpy.QtWidgets import QWidget, QFileDialog @@ -63,7 +64,7 @@ def load_files(self): fnames = QFileDialog.getOpenFileNames( self._core, "Load an MDA file (MDANSE analysis results)", - self.get_path("plot_selection"), + str(self.get_path("plot_selection")), "MDANSE result files (*.mda);;HDF5 files (*.h5);;HDF5 files(*.hdf);;All files(*.*)", ) if fnames is None: @@ -71,15 +72,17 @@ def load_files(self): if len(fnames[0]) < 1: return for fname in fnames[0]: - self.load_results(fname) - last_path, _ = os.path.split(fname) + self.load_results(str(PurePath(fname))) + last_path = str(PurePath(os.path.split(fname)[0])) self.set_path("plot_selection", last_path) @Slot(str) - def load_results(self, fname: str): - if len(fname) > 0: - _, short_name = os.path.split(fname) - self._model.add_file(fname) + def load_results(self, some_fname: str): + fname = PurePath(some_fname) + if len(str(fname)) > 0: + fname = os.path.abspath(fname) + self._model.add_file(str(fname)) + self._session.protect_filename(fname) @classmethod def standard_instance(cls): @@ -118,6 +121,7 @@ def gui_instance( label_text=label_text, ) the_tab._visualiser._unit_lookup = the_tab + the_tab._view.free_name.connect(session.free_filename) return the_tab diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/RunTab.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/RunTab.py index a1248a414a..01b752c251 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/RunTab.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/RunTab.py @@ -90,6 +90,8 @@ def gui_instance( ), label_text=run_tab_label, ) + the_tab._model.protect_filename.connect(session.protect_filename) + the_tab._model.unprotect_filename.connect(session.free_filename) the_tab._model.new_job_started.connect(the_tab.tab_notification) return the_tab diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/TrajectoryTab.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/TrajectoryTab.py index 778dc3915b..7a2a79e661 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/TrajectoryTab.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/TrajectoryTab.py @@ -15,6 +15,7 @@ # import os from functools import partial +from pathlib import PurePath from qtpy.QtCore import Slot from qtpy.QtWidgets import QWidget, QFileDialog @@ -53,18 +54,19 @@ def load_trajectories(self): fnames = QFileDialog.getOpenFileNames( self._core, "Load an MD trajectory", - self.get_path("trajectory"), + str(self.get_path("trajectory")), "HDF5 files, MDANSE or H5MD format (*.mdt *.h5);;H5MD files (*.h5);;All files (*)", ) for fname in fnames[0]: - self.load_trajectory(fname) - last_path, _ = os.path.split(fname) + self.load_trajectory(PurePath(fname)) + last_path = str(PurePath(os.path.split(fname)[0])) if fnames[0]: - self.set_path("trajectory", last_path) + self.set_path("trajectory", str(PurePath(last_path))) self._session.save() @Slot(str) - def load_trajectory(self, fname: str): + def load_trajectory(self, some_fname: str): + fname = str(PurePath(some_fname)) if len(fname) > 0: _, short_name = os.path.split(fname) try: @@ -73,6 +75,7 @@ def load_trajectory(self, fname: str): self._core.error.emit(repr(e)) else: self._core._model.append_object(((fname, data), short_name)) + self._session.protect_filename(fname) @classmethod def standard_instance(cls): @@ -110,6 +113,7 @@ def gui_instance( layout=partial(MultiPanel, left_panels=[TrajectoryInfo()]), label_text=label_text, ) + the_tab._view.free_name.connect(session.free_filename) return the_tab diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/PlotDataView.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/PlotDataView.py index 5f26bdc048..4aff584573 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/PlotDataView.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/PlotDataView.py @@ -29,6 +29,7 @@ class PlotDataView(QTreeView): execute_action = Signal(object) item_details = Signal(object) error = Signal(str) + free_name = Signal(str) def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) @@ -76,6 +77,12 @@ def populateMenu(self, menu: QMenu, item: QStandardItem): def deleteNode(self): model = self.model() index = self.currentIndex() + mda_data_structure = model.inner_object(index) + try: + filename = mda_data_structure._file.filename + except AttributeError: + filename = mda_data_structure.file + self.free_name.emit(str(filename)) model.removeRow(index.row()) self.item_details.emit("") diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py index 37d469771b..5837aa6cc7 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py @@ -27,6 +27,7 @@ class TrajectoryView(QListView): item_details = Signal(tuple) item_name = Signal(str) error = Signal(str) + free_name = Signal(str) def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) @@ -53,6 +54,9 @@ def populateMenu(self, menu: QMenu, item: QStandardItem): def deleteNode(self): model = self.model() index = self.currentIndex() + node_number = model.itemFromIndex(index).data() + trajectory = model._nodes[node_number][0] + self.free_name.emit(str(trajectory)) model.removeRow(index.row()) self.item_details.emit(("", None)) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/Action.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/Action.py index fc90507dca..dc07f20d0a 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/Action.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/Action.py @@ -13,7 +13,8 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from typing import Optional +import os +from pathlib import PurePath import traceback import numpy as np @@ -90,19 +91,20 @@ class Action(QWidget): run_and_load = Signal(list) new_path = Signal(str) - last_paths = {} - def __init__(self, *args, use_preview=False, **kwargs): self._default_path = None self._input_trajectory = None self._parent_tab = None self._trajectory_configurator = None self._settings = None + self._job_name = None self._use_preview = use_preview self._current_instrument = None - default_path = kwargs.pop("path", None) + self._has_been_initialised = False + self.execute_button = None + self.post_execute_checkbox = None input_trajectory = kwargs.pop("trajectory", None) - self.set_trajectory(default_path, input_trajectory) + self.set_trajectory(input_trajectory) super().__init__(*args, **kwargs) self.layout = QVBoxLayout(self) @@ -113,7 +115,7 @@ def __init__(self, *args, use_preview=False, **kwargs): def set_settings(self, settings): self._settings = settings - def set_trajectory(self, path: Optional[str], trajectory: Optional[str]) -> None: + def set_trajectory(self, trajectory: str) -> None: """Set the trajectory path and filename. Parameters @@ -123,16 +125,13 @@ def set_trajectory(self, path: Optional[str], trajectory: Optional[str]) -> None trajectory : str or None The path and filename of the trajectory """ - self._default_path = path self._input_trajectory = trajectory - path = None if self._input_trajectory is not None: - path, filename = os.path.split(self._input_trajectory) - if self._default_path is None: - if path is None: - self._default_path = "." - else: - self._default_path = path + self._default_path = PurePath(os.path.split(self._input_trajectory)[0]) + else: + self._default_path = PurePath(os.path.abspath(".")) + if self._job_name is not None: + self._parent_tab.set_path(self._job_name, str(self._default_path)) def set_instrument(self, instrument: SimpleInstrument) -> None: self._current_instrument = instrument @@ -161,9 +160,13 @@ def update_panel(self, job_name: str) -> None: The job name. """ self.clear_panel() + self._has_been_initialised = False self._job_name = job_name - self.last_paths[job_name] = self._parent_tab.get_path(job_name) + if self._default_path is None or PurePath(self._default_path) == PurePath( + os.path.abspath(".") + ): + self._default_path = str(PurePath(self._parent_tab.get_path(job_name))) try: job_instance = IJob.create(job_name) except ValueError as e: @@ -233,16 +236,8 @@ def update_panel(self, job_name: str) -> None: input_widget.value_updated.connect(self.show_output_prediction) LOG.info(f"Set up the right widget for {key}") # self.handlers[key] = data_handler - configured = False - iterations = 0 - while not configured: - configured = True - for widget in self._widgets: - widget.value_from_configurator() - configured = configured and widget._configurator.is_configured() - iterations += 1 - if iterations > 5: - break + self._has_been_initialised = True + self.check_inputs() if self._use_preview: self._preview_box = QTextEdit(self) @@ -278,6 +273,27 @@ def update_panel(self, job_name: str) -> None: self._widgets_in_layout.append(buttonbase) self.apply_instrument() + def check_inputs(self): + configured = False + iterations = 0 + while not configured: + configured = True + for widget in self._widgets: + widget.value_from_configurator() + configured = configured and widget._configurator.is_configured() + iterations += 1 + if iterations > 5: + break + + @Slot() + def test_file_outputs(self): + if not self._has_been_initialised: + return + self.check_inputs() + for widget in self._widgets: + widget.updateValue() + self.allow_execution() + def apply_instrument(self): if self._current_instrument is not None: q_vector_tuple = self._current_instrument.create_q_vector_params() @@ -329,26 +345,22 @@ def show_output_prediction(self): text += f"

[{array[0]}, {array[1]}, {array[2]}, ..., {array[-1]}] ({new_unit})

" self._preview_box.setHtml(text) - @Slot(dict) - def parse_updated_params(self, new_params: dict): - if "path" in new_params.keys(): - self.default_path = new_params["path"] - self.new_path.emit(self.default_path) - @Slot() def allow_execution(self): allow = True for widget in self._widgets: if not widget._configurator.valid: allow = False - if allow: - self.execute_button.setEnabled(True) - else: - self.execute_button.setEnabled(False) - if self._job_name == "AverageStructure": - self.post_execute_checkbox.setEnabled(False) - else: - self.post_execute_checkbox.setEnabled(True) + if self.execute_button is not None: + if allow: + self.execute_button.setEnabled(True) + else: + self.execute_button.setEnabled(False) + if self.post_execute_checkbox is not None: + if self._job_name == "AverageStructure": + self.post_execute_checkbox.setEnabled(False) + else: + self.post_execute_checkbox.setEnabled(True) @Slot() def cancel_dialog(self): @@ -359,22 +371,26 @@ def save_dialog(self): try: cname = self._job_name except: - currentpath = "." + currentpath = PurePath(os.path.abspath(".")) else: - currentpath = self._parent_tab.get_path(self._job_name + "_script") + currentpath = PurePath( + self._parent_tab.get_path(self._job_name + "_script") + ) result, ftype = QFileDialog.getSaveFileName( - self, "Save job as a Python script", currentpath, "Python script (*.py)" + self, + "Save job as a Python script", + str(currentpath), + "Python script (*.py)", ) if result == "": return None - path, _ = os.path.split(result) + path = PurePath(os.path.split(result)[0]) try: cname = self._job_name except: pass else: - self.last_paths[cname] = path - self._parent_tab.set_path(self._job_name + "_script", path) + self._parent_tab.set_path(self._job_name + "_script", str(path)) pardict = self.set_parameters(labels=True) self._job_instance.save(result, pardict) @@ -392,7 +408,8 @@ def set_parameters(self, labels=False): def execute_converter(self): pardict = self.set_parameters() LOG.info(pardict) - self._parent_tab.set_path(self._job_name, self._default_path) + self._parent_tab.set_path(self._job_name, str(self._default_path)) + self._parent_tab._session.save() # when we are ready, we can consider running it # self.converter_instance.run(pardict) # this would send the actual instance, which _may_ be wrong @@ -404,3 +421,7 @@ def execute_converter(self): self.run_and_load.emit([self._job_name, pardict]) else: self.new_thread_objects.emit([self._job_name, pardict]) + self.check_inputs() + for widget in self._widgets: + widget.updateValue() + self.allow_execution() diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/DataWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/DataWidget.py index 62a9a24492..792d12096c 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/DataWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/DataWidget.py @@ -16,6 +16,7 @@ from typing import TYPE_CHECKING, List import csv import os +from pathlib import PurePath from traceback import format_exc if TYPE_CHECKING: @@ -56,7 +57,7 @@ def __init__(self, *args, **kwargs) -> None: self._sliderpack = None self._plotting_context = None self._slider_max = 100 - self._current_path = "." + self._current_path = PurePath(os.path.abspath(".")) layout = QVBoxLayout(self) self.setLayout(layout) self.make_toolbar() @@ -133,16 +134,16 @@ def output_file_dialog(self): new_value = QFileDialog.getSaveFileName( self, # the parent of the dialog "Save data to a CSV file", # the label of the window - self._current_path, # the initial search path + str(self._current_path), # the initial search path "Comma-separated values (*.csv);;Output file name (*)", # text string specifying the file name filter. ) if len(new_value[0]) > 0: - self._output_widget.setText(new_value[0]) - self._current_path = os.path.split(new_value[0])[0] + self._output_widget.setText(str(PurePath(new_value[0]))) + self._current_path = PurePath(os.path.split(new_value[0])[0]) @Slot() def save_to_file(self): - target_path = self._output_widget.text() + target_path = PurePath(self._output_widget.text()) try: nsets = len(self._plotter._pc_backup.datasets()) except AttributeError: @@ -241,7 +242,7 @@ def plot_data(self, update_only=False): ) for _, databundle in self._plotting_context.datasets().items(): dataset, _, _, _, _, _ = databundle - self._current_path = os.path.split(dataset._filename)[0] + self._current_path = PurePath(os.path.split(dataset._filename)[0]) break except Exception as e: LOG.error(f"DataWidget error: {e}" f"traceback {format_exc()}") diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/InstrumentDetails.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/InstrumentDetails.py index ef0c42a5ae..2731e227f9 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/InstrumentDetails.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/InstrumentDetails.py @@ -13,21 +13,16 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -from typing import Optional -import numpy as np from qtpy.QtWidgets import ( - QPushButton, - QFileDialog, QLabel, QWidget, QLineEdit, QComboBox, QGridLayout, - QTextEdit, ) -from qtpy.QtCore import Signal, Slot, Qt -from qtpy.QtGui import QStandardItem, QDoubleValidator, QIntValidator +from qtpy.QtCore import Signal, Slot +from qtpy.QtGui import QDoubleValidator, QIntValidator from MDANSE.MLogging import LOG diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Widgets/GeneralWidgets.py b/MDANSE_GUI/Src/MDANSE_GUI/Widgets/GeneralWidgets.py index b42eb01cca..7dfc028e33 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Widgets/GeneralWidgets.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Widgets/GeneralWidgets.py @@ -14,7 +14,7 @@ # along with this program. If not, see . # from typing import Union, Iterable - +from pathlib import PurePath import copy from qtpy.QtWidgets import ( @@ -159,11 +159,11 @@ def valueFromDialog(self): new_value = self.file_dialog( self.parent(), # the parent of the dialog "Load a file", # the label of the window - self.default_path, # the initial search path + str(self.default_path), # the initial search path self.file_association, # text string specifying the file name filter. ) if new_value is not None: - self.updateValue(new_value[0], emit=True) + self.updateValue(str(PurePath(new_value[0])), emit=True) # class MultipleInput(GeneralInput): @@ -598,7 +598,7 @@ def __init__(self, *args, fields: Iterable["InputVariable"] = None, **kwargs): widget_instance = widget(var_base) widget_instance.setText(str(values[ni])) widget_instance.setToolTip(tooltip) - widget_instance.setPlaceholderText(placeholder) + widget_instance.setPlaceholderText(str(placeholder)) if validator is not None: widget_instance.setValidator(validator) temp_layout.addWidget(widget_instance) From f9cdfd0b5aa68d3ea3f59e418246faa0c8faaf1f Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 12 Dec 2024 14:05:42 +0000 Subject: [PATCH 51/82] Clean up unused files --- .../AtomSelectionConfigurator.py | 2 +- MDANSE/Src/MDANSE/mdtraj/__init__.py | 0 MDANSE/Src/MDANSE/mdtraj/utils.py | 188 ------------------ 3 files changed, 1 insertion(+), 189 deletions(-) delete mode 100644 MDANSE/Src/MDANSE/mdtraj/__init__.py delete mode 100644 MDANSE/Src/MDANSE/mdtraj/utils.py diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py index 752c3aa77a..5d7be86ca9 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/AtomSelectionConfigurator.py @@ -13,7 +13,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -import operator + from MDANSE.Framework.Configurators.IConfigurator import IConfigurator from MDANSE.Framework.AtomSelector import Selector diff --git a/MDANSE/Src/MDANSE/mdtraj/__init__.py b/MDANSE/Src/MDANSE/mdtraj/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/MDANSE/Src/MDANSE/mdtraj/utils.py b/MDANSE/Src/MDANSE/mdtraj/utils.py deleted file mode 100644 index 75b583f587..0000000000 --- a/MDANSE/Src/MDANSE/mdtraj/utils.py +++ /dev/null @@ -1,188 +0,0 @@ -############################################################################## -# MDTraj: A Python Library for Loading, Saving, and Manipulating -# Molecular Dynamics Trajectories. -# Copyright 2012-2013 Stanford University and the Authors -# -# Authors: Robert McGibbon -# Contributors: -# -# MDTraj is free software: you can redistribute it and/or modify -# it under the terms of the GNU Lesser General Public License as -# published by the Free Software Foundation, either version 2.1 -# of the License, or (at your option) any later version. -# -# This library is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public -# License along with MDTraj. If not, see . -############################################################################## - - -############################################################################## -# imports -############################################################################## - -import collections -import numbers -import warnings -from itertools import zip_longest - -import numpy as np - - -class TypeCastPerformanceWarning(RuntimeWarning): - pass - - -def ensure_type( - val, - dtype, - ndim, - name, - length=None, - can_be_none=False, - shape=None, - warn_on_cast=True, - add_newaxis_on_deficient_ndim=False, -): - """Typecheck the size, shape and dtype of a numpy array, with optional - casting. - - Parameters - ---------- - val : {np.ndaraay, None} - The array to check - dtype : {nd.dtype, str} - The dtype you'd like the array to have - ndim : int - The number of dimensions you'd like the array to have - name : str - name of the array. This is used when throwing exceptions, so that - we can describe to the user which array is messed up. - length : int, optional - How long should the array be? - can_be_none : bool - Is ``val == None`` acceptable? - shape : tuple, optional - What should be shape of the array be? If the provided tuple has - Nones in it, those will be semantically interpreted as matching - any length in that dimension. So, for example, using the shape - spec ``(None, None, 3)`` will ensure that the last dimension is of - length three without constraining the first two dimensions - warn_on_cast : bool, default=True - Raise a warning when the dtypes don't match and a cast is done. - add_newaxis_on_deficient_ndim : bool, default=True - Add a new axis to the beginining of the array if the number of - dimensions is deficient by one compared to your specification. For - instance, if you're trying to get out an array of ``ndim == 3``, - but the user provides an array of ``shape == (10, 10)``, a new axis will - be created with length 1 in front, so that the return value is of - shape ``(1, 10, 10)``. - - Notes - ----- - The returned value will always be C-contiguous. - - Returns - ------- - typechecked_val : np.ndarray, None - If `val=None` and `can_be_none=True`, then this will return None. - Otherwise, it will return val (or a copy of val). If the dtype wasn't right, - it'll be casted to the right shape. If the array was not C-contiguous, it'll - be copied as well. - - """ - if can_be_none and val is None: - return None - - if not isinstance(val, np.ndarray): - if isinstance(val, collections.abc.Iterable): - # If they give us an iterator, let's try... - if isinstance(val, collections.abc.Sequence): - # sequences are easy. these are like lists and stuff - val = np.array(val, dtype=dtype) - else: - # this is a generator... - val = np.array(list(val), dtype=dtype) - elif np.isscalar(val) and add_newaxis_on_deficient_ndim and ndim == 1: - # special case: if the user is looking for a 1d array, and - # they request newaxis upconversion, and provided a scalar - # then we should reshape the scalar to be a 1d length-1 array - val = np.array([val]) - else: - raise TypeError( - f"{name} must be numpy array. You supplied type {type(val)}" - ) - - if warn_on_cast and val.dtype != dtype: - warnings.warn( - f"Casting {name} dtype={val.dtype} to {dtype} ", - TypeCastPerformanceWarning, - ) - - if not val.ndim == ndim: - if add_newaxis_on_deficient_ndim and val.ndim + 1 == ndim: - val = val[np.newaxis, ...] - else: - raise ValueError(f"{name} must be ndim {ndim}. You supplied {val.ndim}") - - val = np.ascontiguousarray(val, dtype=dtype) - - if length is not None and len(val) != length: - raise ValueError(f"{name} must be length {length}. You supplied {len(val)}") - - if shape is not None: - # the shape specified given by the user can look like (None, None 3) - # which indicates that ANY length is accepted in dimension 0 or - # dimension 1 - sentenel = object() - error = ValueError( - "{} must be shape {}. You supplied " - "{}".format(name, str(shape).replace("None", "Any"), val.shape), - ) - for a, b in zip_longest(val.shape, shape, fillvalue=sentenel): - if a is sentenel or b is sentenel: - # if the sentenel was reached, it means that the ndim didn't - # match or something. this really shouldn't happen - raise error - if b is None: - # if the user's shape spec has a None in it, it matches anything - continue - if a != b: - # check for equality - raise error - - return val - - -def cast_indices(indices): - """Check that ``indices`` are appropriate for indexing an array - - Parameters - ---------- - indices : {None, array_like, slice} - If indices is None or slice, it'll just pass through. Otherwise, it'll - be converted to a numpy array and checked to make sure it contains - unique integers. - - Returns - ------- - value : {slice, np.ndarray} - Either a slice or an array of integers, depending on the input type - """ - if indices is None or isinstance(indices, slice): - return indices - - if not len(indices) == len(set(indices)): - raise ValueError("indices must be unique.") - - out = np.asarray(indices) - if not issubclass(out.dtype.type, np.integer): - raise ValueError( - "indices must be of an integer type. %s is not an integer type" % out.dtype - ) - - return out From 40cfe3206ef8102367b01dae89d7d061f0d7868b Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 12 Dec 2024 14:08:02 +0000 Subject: [PATCH 52/82] Start cleaning up atom grouping --- .../GroupingLevelConfigurator.py | 39 ++----------------- .../Jobs/CenterOfMassesTrajectory.py | 6 +-- 2 files changed, 6 insertions(+), 39 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py index e4c26d4fc0..0807c54796 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py @@ -21,40 +21,6 @@ SingleChoiceConfigurator, ) -LEVELS = collections.OrderedDict() -LEVELS["atom"] = { - "atom": 0, - "atomcluster": 0, - "molecule": 0, - "nucleotidechain": 0, - "peptidechain": 0, - "protein": 0, -} -LEVELS["residue"] = { - "atom": 0, - "atomcluster": 1, - "molecule": 1, - "nucleotidechain": 1, - "peptidechain": 1, - "protein": 1, -} -LEVELS["chain"] = { - "atom": 0, - "atomcluster": 1, - "molecule": 1, - "nucleotidechain": 2, - "peptidechain": 2, - "protein": 2, -} -LEVELS["molecule"] = { - "atom": 0, - "atomcluster": 1, - "molecule": 1, - "nucleotidechain": 2, - "peptidechain": 2, - "protein": 2, -} - class GroupingLevelConfigurator(SingleChoiceConfigurator): """ @@ -83,11 +49,12 @@ def __init__(self, name, choices=None, **kwargs): :param choices: the level of granularities allowed for the input value. If None all levels are allowed. :type choices: one of ['atom','group','residue','chain','molecule'] or None """ + usual_choices = ["atom", "molecule", "group"] if choices is None: - choices = list(LEVELS.keys()) + choices = usual_choices else: - choices = list(set(LEVELS.keys()).intersection(choices)) + choices += [x for x in usual_choices if x not in choices] SingleChoiceConfigurator.__init__(self, name, choices=choices, **kwargs) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index cd92adf7b8..355b80fd0b 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -15,7 +15,6 @@ # import collections -from typing import Dict import numpy as np @@ -26,7 +25,7 @@ PeriodicRealConfiguration, RealConfiguration, ) -from MDANSE.MolecularDynamics.Trajectory import Trajectory, TrajectoryWriter +from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter class CenterOfMassesTrajectory(IJob): @@ -64,7 +63,8 @@ class CenterOfMassesTrajectory(IJob): "dependencies": { "trajectory": "trajectory", "atom_selection": "atom_selection", - } + }, + "default": "molecule", }, ) settings["output_files"] = ( From 663896fa6a94219fb404000e5160dec4a044ccce Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 2 Jan 2025 13:45:37 +0000 Subject: [PATCH 53/82] Remove Extensions from source code tree --- MDANSE/Src/MDANSE/Extensions/.gitignore | 3 --- MDANSE/Src/MDANSE/Extensions/__init__.py | 15 --------------- 2 files changed, 18 deletions(-) delete mode 100644 MDANSE/Src/MDANSE/Extensions/.gitignore delete mode 100644 MDANSE/Src/MDANSE/Extensions/__init__.py diff --git a/MDANSE/Src/MDANSE/Extensions/.gitignore b/MDANSE/Src/MDANSE/Extensions/.gitignore deleted file mode 100644 index 584ae1596f..0000000000 --- a/MDANSE/Src/MDANSE/Extensions/.gitignore +++ /dev/null @@ -1,3 +0,0 @@ -*.o -*.so -*.pyd \ No newline at end of file diff --git a/MDANSE/Src/MDANSE/Extensions/__init__.py b/MDANSE/Src/MDANSE/Extensions/__init__.py deleted file mode 100644 index 268c9cc94f..0000000000 --- a/MDANSE/Src/MDANSE/Extensions/__init__.py +++ /dev/null @@ -1,15 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# From 837d22d3b191b4468d035907210d022c46e3241d Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 2 Jan 2025 18:22:59 +0000 Subject: [PATCH 54/82] Modify van Hove distinct function --- .../Framework/Jobs/VanHoveFunctionDistinct.py | 79 +++++++++++-------- 1 file changed, 48 insertions(+), 31 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py index 58f3d4b399..14ce6dd23d 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py @@ -33,6 +33,20 @@ def distance_array(ref_atom, other_atoms, cell_array): return r +def distance_array_2D(ref_atoms, other_atoms, cell_array): + diff_frac = other_atoms.reshape((len(other_atoms), 1, 3)) - ref_atoms.reshape( + (1, len(ref_atoms), 3) + ) + criterion = np.triu_indices(len(ref_atoms), k=1) + temp = diff_frac[criterion] + temp -= np.round(temp) + diff_real = np.matmul(temp, cell_array) + r = np.sqrt((diff_real**2).sum(axis=1)) + result = -1.0 * np.ones((len(other_atoms), len(ref_atoms))) + result[criterion] = r + return result + + def van_hove_distinct( cell: np.ndarray, molindex: List[int], @@ -84,38 +98,41 @@ def van_hove_distinct( nbins = intra.shape[2] - for i in range(scaleconfig_t0.shape[0] - 1): - if molindex[i] < 0: - xyz_frac = scaleconfig_t0[i] - other_frac = scaleconfig_t1[i + 1 : scaleconfig_t0.shape[0]] - r = distance_array(xyz_frac, other_frac, cell.T) - bins = ((r - rmin) / dr).astype(int) - valid_bins = np.logical_and(bins >= 0, bins < nbins) - for j in range(len(bins)): - if valid_bins[j]: - inter[symbolindex[i], symbolindex[j], bins[j]] += 1.0 - else: - xyz_frac = scaleconfig_t0[i] - other_frac1 = scaleconfig_t1[i + 1 : scaleconfig_t0.shape[0]][ - np.where(molindex[i + 1 : scaleconfig_t0.shape[0]] == molindex[i]) - ] - other_frac2 = scaleconfig_t1[i + 1 : scaleconfig_t0.shape[0]][ - np.where(molindex[i + 1 : scaleconfig_t0.shape[0]] != molindex[i]) - ] - r = distance_array(xyz_frac, other_frac1, cell.T) - bins = ((r - rmin) / dr).astype(int) - valid_bins = np.logical_and( - np.logical_and(bins >= 0, bins < nbins), r > 0.01 + all_distances = distance_array_2D(scaleconfig_t0, scaleconfig_t1, cell.T) + bins = ((all_distances - rmin) / dr).astype(int) + valid_bins = np.logical_and(bins >= 0, bins < nbins) + + same_mol = np.equal( + molindex.reshape((len(molindex), 1)), molindex.reshape((1, len(molindex))) + ) + molindex_positive = molindex >= 0 + same_mol = np.logical_and( + same_mol, + np.logical_and( + molindex_positive.reshape((len(molindex), 1)), + molindex_positive.reshape((1, len(molindex))), + ), + ) + unique_types = np.unique(symbolindex) + + for type1 in unique_types: + for type2 in unique_types: + type_mask = np.logical_and( + (symbolindex == type1).reshape((len(symbolindex), 1)), + (symbolindex == type2).reshape((1, len(symbolindex))), + ) + temp_mask = np.logical_and(valid_bins, type_mask) + inter_bins, inter_counts = np.unique( + bins[np.where(np.logical_and(temp_mask, same_mol))], return_counts=True + ) + intra_bins, intra_counts = np.unique( + bins[np.where(np.logical_and(temp_mask, np.logical_not(same_mol)))], + return_counts=True, ) - for j in range(len(bins)): - if valid_bins[j]: - intra[symbolindex[i], symbolindex[j], bins[j]] += 1.0 - r = distance_array(xyz_frac, other_frac2, cell.T) - bins = ((r - rmin) / dr).astype(int) - valid_bins = np.logical_and(bins >= 0, bins < nbins) - for j in range(len(bins)): - if valid_bins[j]: - inter[symbolindex[i], symbolindex[j], bins[j]] += 1.0 + for bin, counts in zip(inter_bins, inter_counts): + inter[type1, type2, bin] += counts + for bin, counts in zip(intra_bins, intra_counts): + intra[type1, type2, bin] += counts return intra, inter From d500f10d14013a409828485ee615a6fff2d86ebd Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 3 Jan 2025 17:44:01 +0000 Subject: [PATCH 55/82] Restructure DistanceHistogram --- .../Framework/Jobs/DistanceHistogram.py | 14 +- .../Framework/Jobs/VanHoveFunctionDistinct.py | 125 +++++++++++------- 2 files changed, 90 insertions(+), 49 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py index 1892a7384a..3cdd904003 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py @@ -19,7 +19,10 @@ import numpy as np -from MDANSE.Framework.Jobs.VanHoveFunctionDistinct import van_hove_distinct +from MDANSE.Framework.Jobs.VanHoveFunctionDistinct import ( + van_hove_distinct, + find_index_groups, +) from MDANSE.Framework.Jobs.IJob import IJob, JobError from MDANSE.MolecularDynamics.TrajectoryUtils import atom_index_to_molecule_index @@ -142,6 +145,11 @@ def initialize(self): self._elementsPairs = sorted( itertools.combinations_with_replacement(self.selectedElements, 2) ) + self.indices_intra, self.indices_inter = find_index_groups( + self.indexToMolecule, self.indexToSymbol + ) + print(f"indices_intra, {self.indices_intra}") + print(f"indices_inter, {self.indices_inter}") def detailed_unit_cell_error(self): raise ValueError( @@ -188,8 +196,8 @@ def run_step(self, index): van_hove_distinct( direct_cell, - self.indexToMolecule, - self.indexToSymbol, + self.indices_intra, + self.indices_inter, hIntraTemp, hInterTemp, scaleconfig, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py index 14ce6dd23d..3061c450c9 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py @@ -15,7 +15,8 @@ # import collections import itertools as it -from typing import List +from typing import List, Dict, Tuple +import line_profiler import numpy as np @@ -33,24 +34,23 @@ def distance_array(ref_atom, other_atoms, cell_array): return r +@line_profiler.profile def distance_array_2D(ref_atoms, other_atoms, cell_array): diff_frac = other_atoms.reshape((len(other_atoms), 1, 3)) - ref_atoms.reshape( (1, len(ref_atoms), 3) ) - criterion = np.triu_indices(len(ref_atoms), k=1) - temp = diff_frac[criterion] + temp = diff_frac temp -= np.round(temp) diff_real = np.matmul(temp, cell_array) - r = np.sqrt((diff_real**2).sum(axis=1)) - result = -1.0 * np.ones((len(other_atoms), len(ref_atoms))) - result[criterion] = r - return result + r = np.sqrt((diff_real**2).sum(axis=2)) + return r +@line_profiler.profile def van_hove_distinct( cell: np.ndarray, - molindex: List[int], - symbolindex: List[int], + indices_intra: Dict[int, Tuple[List[int]]], + indices_inter: Dict[int, Tuple[List[int]]], intra: np.ndarray, inter: np.ndarray, scaleconfig_t0: np.ndarray, @@ -74,10 +74,12 @@ def van_hove_distinct( cell : np.ndarray The transpose of the direct matrix of the configuration at time t1. - molindex : np.ndarray - An array which maps atom indexes to molecule indexes. - symbolindex : np.ndarray - An array which maps atom indexes to symbol indexes. + indices_intra : np.ndarray + Dictionary of array indices. Stores indices of all the distance array elements + which contribute to the intramolecular distances for each atom type pair. + indices_inter : np.ndarray + Dictionary of array indices. Stores indices of all the distance array elements + which contribute to the intermolecular distances for each atom type pair. intra : np.ndarray An output array to save the distance histogram results of intramolecular atom differences. @@ -100,39 +102,66 @@ def van_hove_distinct( all_distances = distance_array_2D(scaleconfig_t0, scaleconfig_t1, cell.T) bins = ((all_distances - rmin) / dr).astype(int) - valid_bins = np.logical_and(bins >= 0, bins < nbins) - same_mol = np.equal( - molindex.reshape((len(molindex), 1)), molindex.reshape((1, len(molindex))) - ) - molindex_positive = molindex >= 0 - same_mol = np.logical_and( - same_mol, - np.logical_and( - molindex_positive.reshape((len(molindex), 1)), - molindex_positive.reshape((1, len(molindex))), - ), - ) - unique_types = np.unique(symbolindex) + for dkey, indices in indices_intra.items(): + type1, type2 = dkey + sub_bins = bins[indices] + bin_numbers, bin_counts = np.unique( + sub_bins, + return_counts=True, + ) + for bin, counts in zip(bin_numbers, bin_counts): + if bin < 0: + continue + if bin >= nbins: + continue + intra[type1, type2, bin] += counts + + for dkey, indices in indices_inter.items(): + type1, type2 = dkey + sub_bins = bins[indices] + bin_numbers, bin_counts = np.unique( + sub_bins, + return_counts=True, + ) + for bin, counts in zip(bin_numbers, bin_counts): + if bin < 0: + continue + if bin >= nbins: + continue + inter[type1, type2, bin] += counts + return intra, inter - for type1 in unique_types: - for type2 in unique_types: - type_mask = np.logical_and( - (symbolindex == type1).reshape((len(symbolindex), 1)), - (symbolindex == type2).reshape((1, len(symbolindex))), - ) - temp_mask = np.logical_and(valid_bins, type_mask) - inter_bins, inter_counts = np.unique( - bins[np.where(np.logical_and(temp_mask, same_mol))], return_counts=True - ) - intra_bins, intra_counts = np.unique( - bins[np.where(np.logical_and(temp_mask, np.logical_not(same_mol)))], - return_counts=True, - ) - for bin, counts in zip(inter_bins, inter_counts): - inter[type1, type2, bin] += counts - for bin, counts in zip(intra_bins, intra_counts): - intra[type1, type2, bin] += counts + +def find_index_groups( + molindex: List[int], + symbolindex: List[int], +): + unique_types = np.unique(symbolindex) + inter = {} + intra = {} + for s1 in unique_types: + for s2 in unique_types: + inter[(s1, s2)] = [], [] + intra[(s1, s2)] = [], [] + for i in range(len(molindex)): + for j in range(len(molindex)): + if i == j: + continue + mol1 = molindex[i] + mol2 = molindex[j] + type1 = symbolindex[i] + type2 = symbolindex[j] + dkey = (type1, type2) + if mol1 < 0 or mol2 < 0: + inter[dkey][0].append(i) + inter[dkey][1].append(j) + elif mol1 == mol2: + intra[dkey][0].append(i) + intra[dkey][1].append(j) + else: + inter[dkey][0].append(i) + inter[dkey][1].append(j) return intra, inter @@ -324,6 +353,10 @@ def initialize(self): (self.nElements, self.nElements, self.n_mid_points, self.numberOfSteps) ) + self.indices_intra, self.indices_inter = find_index_groups( + self.indexToMolecule, self.indexToSymbol + ) + def run_step(self, time: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: """Calculates the distance histogram between the configurations at the inputted time difference. The distance histograms are @@ -368,8 +401,8 @@ def run_step(self, time: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: intra, inter = van_hove_distinct( direct_cell, - self.indexToMolecule, - self.indexToSymbol, + self.indices_intra, + self.indices_inter, intra, inter, scaleconfig_t0, From fb189c98b47d83ee2838d1ea79d79649c93e422e Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 6 Jan 2025 16:32:58 +0000 Subject: [PATCH 56/82] Speed up the van Hove distinct function calculation --- .../Framework/Jobs/DistanceHistogram.py | 18 +- .../Jobs/PairDistributionFunction.py | 2 +- .../Framework/Jobs/VanHoveFunctionDistinct.py | 171 ++++++++++-------- 3 files changed, 104 insertions(+), 87 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py index 3cdd904003..f5ddb7577d 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DistanceHistogram.py @@ -145,11 +145,7 @@ def initialize(self): self._elementsPairs = sorted( itertools.combinations_with_replacement(self.selectedElements, 2) ) - self.indices_intra, self.indices_inter = find_index_groups( - self.indexToMolecule, self.indexToSymbol - ) - print(f"indices_intra, {self.indices_intra}") - print(f"indices_inter, {self.indices_inter}") + self.indices_intra = find_index_groups(self.indexToMolecule, self.indexToSymbol) def detailed_unit_cell_error(self): raise ValueError( @@ -192,14 +188,14 @@ def run_step(self, index): scaleconfig = coords @ inverse_cell hIntraTemp = np.zeros(self.hIntra.shape, dtype=np.float64) - hInterTemp = np.zeros(self.hInter.shape, dtype=np.float64) + hTotalTemp = np.zeros(self.hInter.shape, dtype=np.float64) van_hove_distinct( direct_cell, self.indices_intra, - self.indices_inter, + self.indexToSymbol, hIntraTemp, - hInterTemp, + hTotalTemp, scaleconfig, scaleconfig, self.configuration["r_values"]["first"], @@ -207,9 +203,9 @@ def run_step(self, index): ) np.multiply(hIntraTemp, cell_volume, hIntraTemp) - np.multiply(hInterTemp, cell_volume, hInterTemp) + np.multiply(hTotalTemp, cell_volume, hTotalTemp) - return index, (cell_volume, hIntraTemp, hInterTemp) + return index, (cell_volume, hIntraTemp, hTotalTemp) def combine(self, index, x): """ @@ -229,7 +225,7 @@ def combine(self, index, x): # volume can variate during the MD (e.g. NPT conditions). This volume is the one that intervene in the density # calculation. self.hIntra += x[1] - self.hInter += x[2] + self.hInter += x[2] - x[1] for k, v in list(self._nAtomsPerElement.items()): self._concentrations[k] += float(v) / nAtoms diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py index cb9669905f..5a78dfeba7 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py @@ -129,7 +129,7 @@ def finalize(self): self.hIntra[idi, idj] += self.hIntra[idj, idi] self.hInter[idi, idj] += self.hInter[idj, idi] - fact = nij * nFrames * shellVolumes + fact = 2 * nij * nFrames * shellVolumes pdf_intra = self.hIntra[idi, idj, :] / fact pdf_inter = self.hInter[idi, idj, :] / fact diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py index 3061c450c9..7dfd561780 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py @@ -16,7 +16,6 @@ import collections import itertools as it from typing import List, Dict, Tuple -import line_profiler import numpy as np @@ -26,16 +25,27 @@ from MDANSE.Mathematics.Arithmetic import weight -def distance_array(ref_atom, other_atoms, cell_array): - diff_frac = other_atoms - ref_atom.reshape((1, 3)) - diff_frac -= np.round(diff_frac) - diff_real = np.matmul(diff_frac, cell_array) - r = np.sqrt((diff_real**2).sum(axis=1)) - return r - +def distance_array_2D( + ref_atoms: np.ndarray, other_atoms: np.ndarray, cell_array: np.ndarray +): + """Given two input arrays of atomic positions sized + (N,3) and (M,3), returns an (M, N) array of distances + between the atoms. -@line_profiler.profile -def distance_array_2D(ref_atoms, other_atoms, cell_array): + Parameters + ---------- + ref_atoms : np.ndarray + (N, 3)-shaped array of atom positions + other_atoms : np.ndarray + (M, 3)-shaped array of atom positions + cell_array : np.ndarray + direct matrix of the unit cell of the system + + Returns + ------- + np.ndarray + (N, M)-shaped array of distances between atoms from the two arrays + """ diff_frac = other_atoms.reshape((len(other_atoms), 1, 3)) - ref_atoms.reshape( (1, len(ref_atoms), 3) ) @@ -46,13 +56,12 @@ def distance_array_2D(ref_atoms, other_atoms, cell_array): return r -@line_profiler.profile def van_hove_distinct( cell: np.ndarray, indices_intra: Dict[int, Tuple[List[int]]], - indices_inter: Dict[int, Tuple[List[int]]], + symbolindex: List[int], intra: np.ndarray, - inter: np.ndarray, + total: np.ndarray, scaleconfig_t0: np.ndarray, scaleconfig_t1: np.ndarray, rmin: float, @@ -64,45 +73,48 @@ def van_hove_distinct( with the unit cell of the configuration at time t1. The function can be used to calculate the distinct part of the van Hove function. - This function was an generalization of a Pyrex adaptation of a - FORTRAN implementation made by Miguel Angel Gonzalez (Institut Laue - Langevin) for the calculation of intra and intermolecular distance - histograms. + The original implementation by Miguel Angel Gonzalez (Institut Laue + Langevin) has now been replaced by numpy functions. Parameters ---------- cell : np.ndarray - The transpose of the direct matrix of the configuration at - time t1. - indices_intra : np.ndarray - Dictionary of array indices. Stores indices of all the distance array elements - which contribute to the intramolecular distances for each atom type pair. - indices_inter : np.ndarray - Dictionary of array indices. Stores indices of all the distance array elements - which contribute to the intermolecular distances for each atom type pair. + direct matrix of the unit cell of the system + indices_intra : Dict[int, Tuple[List[int]]] + array indices of the distance matrix elements for each molecule in the system + symbolindex : List[int] + list of int values of atom types in the system intra : np.ndarray - An output array to save the distance histogram results of - intramolecular atom differences. - inter : np.ndarray - An output array to save the distance histogram results of - intermolecular atom differences. + the array accumulating the intramolecular distance counts for different atom type pairs + total : np.ndarray + the array accumulating all the distance counts for different atom type pairs scaleconfig_t0 : np.ndarray - The coordinates of the configuration at t0 in fractional - coordinate in the unit cell of the configuration at time t1. + array of atom positions at time t0 scaleconfig_t1 : np.ndarray - The coordinates of the configuration at t1 in fractional - coordinate in the unit cell of the configuration at time t1. + array of atom positions at time t1 rmin : float - The minimum distance of the histogram. + lowest distance allowed in the binning of the results dr : float - The distances between histogram bins. + size of the binning step + + Returns + ------- + Tuple[np.ndarray] + intra and total input arrays modified by adding new counts """ nbins = intra.shape[2] + unique_types = np.unique(symbolindex) + type_indices = {} + for type1 in unique_types: + type_indices[type1] = np.where(symbolindex == type1) all_distances = distance_array_2D(scaleconfig_t0, scaleconfig_t1, cell.T) + bins = ((all_distances - rmin) / dr).astype(int) + bins[range(len(symbolindex)), range(len(symbolindex))] = -1 + for dkey, indices in indices_intra.items(): type1, type2 = dkey sub_bins = bins[indices] @@ -117,35 +129,52 @@ def van_hove_distinct( continue intra[type1, type2, bin] += counts - for dkey, indices in indices_inter.items(): - type1, type2 = dkey - sub_bins = bins[indices] - bin_numbers, bin_counts = np.unique( - sub_bins, - return_counts=True, - ) - for bin, counts in zip(bin_numbers, bin_counts): - if bin < 0: - continue - if bin >= nbins: - continue - inter[type1, type2, bin] += counts - return intra, inter + for type1 in unique_types: + for type2 in unique_types: + sub_bins = bins[np.ix_(type_indices[type1][0], type_indices[type2][0])] + bin_numbers, bin_counts = np.unique( + sub_bins, + return_counts=True, + ) + for bin, counts in zip(bin_numbers, bin_counts): + if bin < 0: + continue + if bin >= nbins: + continue + total[type1, type2, bin] += counts + + return intra, total def find_index_groups( molindex: List[int], symbolindex: List[int], ): + """Finds and returns the indices of the distance array which + will be used for calculating the intramolecular distances. + These indices are expected to remain fixed within a run and + are only calculated once. + + Parameters + ---------- + molindex : List[int] + list containing, for each atom, the number of its corresponding molecule + symbolindex : List[int] + atom type given as an int number for each atom in the simulation + + Returns + ------- + Dict[Tuple[int], Tuple[List[int]]] + A dictionary of (atom_type1, atom_type2) : row_index_list, column_index_list values + """ unique_types = np.unique(symbolindex) - inter = {} intra = {} for s1 in unique_types: for s2 in unique_types: - inter[(s1, s2)] = [], [] intra[(s1, s2)] = [], [] - for i in range(len(molindex)): - for j in range(len(molindex)): + valid_indices = [x for x in range(len(molindex)) if molindex[x] >= 0] + for i in valid_indices: + for j in valid_indices: if i == j: continue mol1 = molindex[i] @@ -153,16 +182,10 @@ def find_index_groups( type1 = symbolindex[i] type2 = symbolindex[j] dkey = (type1, type2) - if mol1 < 0 or mol2 < 0: - inter[dkey][0].append(i) - inter[dkey][1].append(j) - elif mol1 == mol2: + if mol1 == mol2: intra[dkey][0].append(i) intra[dkey][1].append(j) - else: - inter[dkey][0].append(i) - inter[dkey][1].append(j) - return intra, inter + return intra class VanHoveFunctionDistinct(IJob): @@ -353,9 +376,7 @@ def initialize(self): (self.nElements, self.nElements, self.n_mid_points, self.numberOfSteps) ) - self.indices_intra, self.indices_inter = find_index_groups( - self.indexToMolecule, self.indexToSymbol - ) + self.indices_intra = find_index_groups(self.indexToMolecule, self.indexToSymbol) def run_step(self, time: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: """Calculates the distance histogram between the configurations @@ -374,7 +395,7 @@ def run_step(self, time: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: inter and intramolecular distance histograms. """ bins_intra = np.zeros((self.nElements, self.nElements, self.n_mid_points)) - bins_inter = np.zeros((self.nElements, self.nElements, self.n_mid_points)) + bins_total = np.zeros((self.nElements, self.nElements, self.n_mid_points)) # average the distance histograms at the inputted time # difference over a number of configuration @@ -396,15 +417,15 @@ def run_step(self, time: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: scaleconfig_t0 = coords_t0 @ inverse_cell scaleconfig_t1 = coords_t1 @ inverse_cell - inter = np.zeros_like(bins_inter) - intra = np.zeros_like(bins_inter) + intra = np.zeros_like(bins_intra) + total = np.zeros_like(bins_total) - intra, inter = van_hove_distinct( + intra, total = van_hove_distinct( direct_cell, self.indices_intra, - self.indices_inter, + self.indexToSymbol, intra, - inter, + total, scaleconfig_t0, scaleconfig_t1, self.configuration["r_values"]["first"], @@ -415,9 +436,9 @@ def run_step(self, time: int) -> tuple[int, tuple[np.ndarray, np.ndarray]]: # we multiply my the volume here and divide by the number # of atoms in finalize. bins_intra += conf_t1.unit_cell.volume * intra - bins_inter += conf_t1.unit_cell.volume * inter + bins_total += conf_t1.unit_cell.volume * total - return time, (bins_intra, bins_inter) + return time, (bins_intra, bins_total) def combine(self, time: int, x: tuple[np.ndarray, np.ndarray]): """Add the results into the histograms for the inputted time @@ -432,7 +453,7 @@ def combine(self, time: int, x: tuple[np.ndarray, np.ndarray]): configurations at the inputted time difference. """ self.h_intra[..., time] += x[0] - self.h_inter[..., time] += x[1] + self.h_inter[..., time] += x[1] - x[0] def finalize(self): """Using the distance histograms calculate, normalize and save the @@ -454,7 +475,7 @@ def finalize(self): self.h_intra[idi, idj] += self.h_intra[idj, idi] self.h_inter[idi, idj] += self.h_inter[idj, idi] - fact = nij * self.n_configs * self.shell_volumes + fact = 2 * nij * self.n_configs * self.shell_volumes van_hove_intra = self.h_intra[idi, idj, ...] / fact[:, np.newaxis] van_hove_inter = self.h_inter[idi, idj, ...] / fact[:, np.newaxis] van_hove_total = van_hove_intra + van_hove_inter From 38866eae8e1ff46521365aef56a5809b3245c2df Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 14 Jan 2025 15:37:47 +0000 Subject: [PATCH 57/82] Fix atom sorting in LAMMPS trajectories --- MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index f6ad5faeec..467739f3ce 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -202,6 +202,7 @@ def parse_first_step(self, aliases, config): self._rankToName = {} element_list = [] name_list = [] + index_list = [] self._itemsPosition["ATOMS"] = [comp + 1, comp + self._nAtoms + 1] for i in range(self._nAtoms): @@ -231,8 +232,12 @@ def parse_first_step(self, aliases, config): element = get_element_from_mapping(aliases, label, mass=mass) element_list.append(element) name_list.append(str(ty + 1)) + index_list.append(idx) - chemical_system.initialise_atoms(element_list, name_list) + sorting = np.argsort(index_list) + chemical_system.initialise_atoms( + element_list[sorting], name_list[sorting] + ) if config["n_bonds"] is not None: bonds = [] @@ -339,11 +344,11 @@ def run_step(self, index): ): temp = self._file.readline().split() try: - temp_index = int(temp[0]) + temp_index = int(temp[self._id]) - 1 except ValueError: idx = i else: - idx = self._trajectory.chemical_system._atom_indices[i] + idx = temp_index coords[idx, :] = np.array( [temp[self._x], temp[self._y], temp[self._z]], dtype=np.float64 ) From fd82911d72b7dad94ad5ee3b31a37c3ccc84c1f5 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 14 Jan 2025 15:50:08 +0000 Subject: [PATCH 58/82] Initialise Forcite positions from XTD file --- .../Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index 87316a1947..40cba8cff8 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -149,7 +149,9 @@ def parse(self): def build_chemical_system(self, aliases): self._chemical_system = ChemicalSystem() - coordinates = np.empty((self._nAtoms, 3), dtype=np.float64) + coordinates = np.array( + [atom["xyz"] for atom in self._atoms.values()], dtype=np.float64 + ) element_list = [atom["element"] for atom in self._atoms.values()] name_list = [atom["atom_name"] for atom in self._atoms.values()] unique_labels = set(name_list) From 085167ed8041591196c9c87516c61ea03065239e Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 15 Jan 2025 09:53:44 +0000 Subject: [PATCH 59/82] Add molecule building to converters --- .../Configurators/FieldFileConfigurator.py | 12 ++++++++++-- .../Framework/Configurators/XTDFileConfigurator.py | 1 + MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py | 1 + MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 14 ++++++++++++++ 4 files changed, 26 insertions(+), 2 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py index f071e32153..7dfeacfaf5 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py @@ -144,14 +144,22 @@ def build_chemical_system(self, chemical_system, aliases): for db_name, nMolecules, atomic_contents, masses, _ in self["molecules"]: # Loops over the number of molecules of the current type. - for i in range(nMolecules): + clusters = [] + index = 0 + for _ in range(nMolecules): # This list will contains the instances of the atoms of the molecule. # Loops over the atom of the molecule. - for j, (name, mass) in enumerate(zip(atomic_contents, masses)): + cluster = [] + for _, (name, mass) in enumerate(zip(atomic_contents, masses)): # The atom is created. element = get_element_from_mapping( aliases, name, molecule=db_name, mass=mass ) element_list.append(element) name_list.append(name) + cluster.append(index) + index += 1 + if len(cluster) > 1: + clusters.append(cluster) chemical_system.initialise_atoms(element_list, name_list) + chemical_system.add_clusters(clusters) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index 40cba8cff8..754f386129 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -162,6 +162,7 @@ def build_chemical_system(self, aliases): self._chemical_system.initialise_atoms(element_list, name_list) self._chemical_system.add_bonds(self._bonds) self._chemical_system.add_labels(label_dict) + self._chemical_system.find_clusters_from_bonds() if self._pbc: boxConf = PeriodicBoxConfiguration( diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 467739f3ce..adfde8ca4c 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -739,6 +739,7 @@ def initialize(self): self._reader.set_units(self._lammps_units) self._chemical_system = self.parse_first_step(self._atomicAliases) + self._chemical_system.find_clusters_from_bonds() if self.numberOfSteps == 0: self.numberOfSteps = self._reader.get_time_steps( diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index 81019aab63..ac45eb53a6 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -129,10 +129,12 @@ def build_chemical_system(self, atom_lines: List[str]): posy_slice = atom_line_slice("pos_y") posz_slice = atom_line_slice("pos_z") residue_slice = atom_line_slice("residue_name") + residue_number_slice = atom_line_slice("residue_number") element_list = [] name_list = [] label_dict = {} + clusters = {} for atom_number, atom_line in enumerate(atom_lines): chemical_element = atom_line[element_slice].strip() @@ -179,5 +181,17 @@ def build_chemical_system(self, atom_lines: List[str]): label_dict[residue_name] = [] label_dict[residue_name].append(atom_number) name_list.append(atom_name.strip()) + residue_number_string = atom_line[residue_number_slice] + try: + residue_number = int(residue_number_string) + except ValueError: + try: + residue_number = int(residue_number_string, base=16) + except ValueError: + continue + if residue_number in clusters.keys(): + clusters[residue_number].append(atom_number) + else: + clusters[residue_number] = [atom_number] self._chemical_system.initialise_atoms(element_list, name_list) self._chemical_system.add_labels(label_dict) From d1c29f04f4467e5bc1f779261d4b559063d3f7ba Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 15 Jan 2025 10:46:42 +0000 Subject: [PATCH 60/82] Correct converters and atom naming --- MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 5 +++-- MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py | 2 +- MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py | 2 +- MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 1 + MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py | 2 +- 5 files changed, 7 insertions(+), 5 deletions(-) diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 97ebe158e0..d411393640 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -62,10 +62,11 @@ def initialise_atoms(self, element_list: List[str], name_list: List[str] = None) self.add_atom(self._database.get_atom_property(symbol, "atomic_number")) for symbol in element_list ] - self._atom_types = element_list + self._atom_types = [str(x) for x in element_list] self._total_number_of_atoms = len(self._atom_indices) self._unique_elements.update(set(element_list)) - self._atom_names = name_list + if name_list is not None: + self._atom_names = [str(x) for x in name_list] def add_atom(self, atm_num: int) -> int: if atm_num is not None: diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py index b32d07fe47..32dc44766d 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py @@ -108,7 +108,7 @@ def __init__(self, trajectory: Trajectory) -> None: ] ), "name": set(system.atom_list), - "fullname": set(system.atom_list), + "fullname": set(system.name_list), "index": self.all_idxs, } diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index adfde8ca4c..e06e156f27 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -236,7 +236,7 @@ def parse_first_step(self, aliases, config): sorting = np.argsort(index_list) chemical_system.initialise_atoms( - element_list[sorting], name_list[sorting] + np.array(element_list)[sorting], np.array(name_list)[sorting] ) if config["n_bonds"] is not None: diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index ac45eb53a6..a4387a0412 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -195,3 +195,4 @@ def build_chemical_system(self, atom_lines: List[str]): clusters[residue_number] = [atom_number] self._chemical_system.initialise_atoms(element_list, name_list) self._chemical_system.add_labels(label_dict) + self._chemical_system.add_clusters(clusters.values()) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py index 46c89ed8b2..3ada21f5d8 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/TrajectoryInfo.py @@ -57,7 +57,7 @@ def summarise_chemical_system(self, cs: "ChemicalSystem"): for ind in range(len(atoms)): text += f"Element: {atoms[ind]}; Count: {counts[ind]}\n" for molname, mollist in cs._clusters.items(): - text += f"Molecule: {molname}; Count: {len(mollist)}" + text += f"Molecule: {molname}; Count: {len(mollist)}\n" text += " ===== \n" return text From 7871d4a34a44ef569af44db3a555e349f23c6f9f Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 15 Jan 2025 12:38:55 +0000 Subject: [PATCH 61/82] Adapt the MDTraj converter to the new ChemicalSystem --- .../MDTrajTopologyFileConfigurator.py | 2 +- .../MDTrajTrajectoryFileConfigurator.py | 2 +- .../Configurators/XYZFileConfigurator.py | 4 +++- .../Src/MDANSE/Framework/Converters/CP2K.py | 10 ++++++--- .../Src/MDANSE/Framework/Converters/MDTraj.py | 22 +++++++++++++------ 5 files changed, 27 insertions(+), 13 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/MDTrajTopologyFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/MDTrajTopologyFileConfigurator.py index af4f3ce03b..a67b240138 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/MDTrajTopologyFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/MDTrajTopologyFileConfigurator.py @@ -68,7 +68,7 @@ def configure(self, value: Optional[str]): extension = "".join(Path(value).suffixes)[1:] supported = list(i[1:] for i in _TOPOLOGY_EXTS) if extension not in supported: - self.error_status = f"File '{extension}' not support should be one of the following: {supported}" + self.error_status = f"File '{extension}' not supported. Should be one of the following: {supported}" return super().configure(value) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/MDTrajTrajectoryFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/MDTrajTrajectoryFileConfigurator.py index 06632d17ff..a44cac00ba 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/MDTrajTrajectoryFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/MDTrajTrajectoryFileConfigurator.py @@ -33,5 +33,5 @@ def configure(self, value): supported = list(i[1:] for i in FormatRegistry.loaders.keys()) if self.extension not in supported: - self.error_status = f"File '{self.extension}' not support should be one of the following: {supported}" + self.error_status = f"File '{self.extension}' not supported. Should be one of the following: {supported}" return diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XYZFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XYZFileConfigurator.py index ec5ff900f3..62bc1a5676 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XYZFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XYZFileConfigurator.py @@ -101,7 +101,9 @@ def fetch_time_step(self, step: int): try: timeStep = float(matches[0]) except ValueError: - raise XYZFileError("Could not cast the timestep to a floating") + raise XYZFileError( + "Could not cast the timestep to a floating point number." + ) else: return timeStep diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py index 8bbfaa8373..b334f7407f 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py @@ -54,17 +54,21 @@ def __init__(self, filename): words = line.strip().split() if len(words) != 12: - raise CellFileError("Invalid format for cell line") + raise CellFileError(f"Invalid format for cell line: {line}") try: time_steps.append(float(words[1])) except ValueError: - raise CellFileError("Can not cast time step to floating") + raise CellFileError( + f"Cannot cast time step {words[1]} to a floating point number" + ) try: cell = np.array(words[2:11], dtype=np.float64).reshape((3, 3)) except ValueError: - raise CellFileError("Can not cast cell coordinates to floating") + raise CellFileError( + f"Cannot cast cell coordinates {words[2:11]} to floating point numbers" + ) self["cells"].append(cell) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py b/MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py index cdd1b9c574..db078757fa 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py @@ -19,7 +19,7 @@ from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter from MDANSE.Framework.Converters.Converter import Converter -from MDANSE.Chemistry.ChemicalEntity import ChemicalSystem, Atom +from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem from MDANSE.Framework.AtomMapping import get_element_from_mapping from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, @@ -118,7 +118,8 @@ def initialize(self): self.numberOfSteps = self.traj.n_frames self._chemical_system = ChemicalSystem() - for at in self.traj.topology.atoms: + elements, atom_names, atom_labels = [], [], {} + for atnumber, at in enumerate(self.traj.topology.atoms): element = get_element_from_mapping( self.configuration["atom_aliases"]["value"], at.name, @@ -127,9 +128,17 @@ def initialize(self): number=at.element.number, mass=at.element.mass, ) - self._chemical_system.add_chemical_entity( - Atom(symbol=element, name=at.name) - ) + elements.append(element) + atom_names.append(at.name) + if at.residue.name: + try: + atom_labels[at.residue.name] + except KeyError: + atom_labels[at.residue.name] = [atnumber] + else: + atom_labels[at.residue.name].append(atnumber) + self._chemical_system.initialise_atoms(elements, atom_names) + self._chemical_system.add_labels(atom_labels) kwargs = { "positions_dtype": self.configuration["output_files"]["dtype"], @@ -174,8 +183,6 @@ def run_step(self, index: int): if self.configuration["fold"]["value"]: conf.fold_coordinates() - self._trajectory._chemical_system.configuration = conf - # TODO as of 11/12/2024 MDTraj does not read velocity data # there is a discussion about this on GitHub # (https://github.com/mdtraj/mdtraj/issues/1824). @@ -192,6 +199,7 @@ def run_step(self, index: int): time = index * float(self.configuration["time_step"]["value"]) self._trajectory.dump_configuration( + conf, time, units={ "time": "ps", From 17ee150ed95e50ef3739abd77c26b659b90bd79a Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 15 Jan 2025 14:12:38 +0000 Subject: [PATCH 62/82] Add bond reading to MDTraj converter --- .../Src/MDANSE/Framework/AtomSelector/atom_selectors.py | 8 ++------ .../Src/MDANSE/Framework/AtomSelector/group_selectors.py | 4 ++-- MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py | 2 +- MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py | 7 +++++++ .../Tests/UnitTests/AtomSelector/test_group_selectors.py | 4 ++-- 5 files changed, 14 insertions(+), 11 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py index a25b22ef5d..1b7a054818 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/atom_selectors.py @@ -145,16 +145,12 @@ def select_atom_fullname( """ system = trajectory.chemical_system if check_exists: - if fullname in system.atom_list: + if fullname in system.name_list: return True return False else: return set( - [ - index - for index, element in enumerate(system.atom_list) - if element == fullname - ] + [index for index, name in enumerate(system.name_list) if name == fullname] ) diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py index e411e244a9..0bc1e85672 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/group_selectors.py @@ -20,7 +20,7 @@ __all__ = [ "select_primary_amine", "select_hydroxy", - "select_methly", + "select_methyl", "select_phosphate", "select_sulphate", "select_thiol", @@ -77,7 +77,7 @@ def select_hydroxy( return system.get_substructure_matches(pattern) -def select_methly( +def select_methyl( trajectory: Trajectory, check_exists: bool = False ) -> Union[set[int], bool]: """Selects the C and H atoms of all methyl groups. diff --git a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py index 32dc44766d..f98d9aafdc 100644 --- a/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py +++ b/MDANSE/Src/MDANSE/Framework/AtomSelector/selector.py @@ -63,7 +63,7 @@ class Selector: "hs_on_heteroatom": select_hs_on_heteroatom, "primary_amine": select_primary_amine, "hydroxy": select_hydroxy, - "methyl": select_methly, + "methyl": select_methyl, "phosphate": select_phosphate, "sulphate": select_sulphate, "thiol": select_thiol, diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py b/MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py index db078757fa..4d838454a4 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDTraj.py @@ -116,6 +116,7 @@ def initialize(self): ) self.numberOfSteps = self.traj.n_frames + mdtraj_to_mdanse = {} self._chemical_system = ChemicalSystem() elements, atom_names, atom_labels = [], [], {} @@ -130,6 +131,7 @@ def initialize(self): ) elements.append(element) atom_names.append(at.name) + mdtraj_to_mdanse[at.index] = atnumber if at.residue.name: try: atom_labels[at.residue.name] @@ -139,6 +141,11 @@ def initialize(self): atom_labels[at.residue.name].append(atnumber) self._chemical_system.initialise_atoms(elements, atom_names) self._chemical_system.add_labels(atom_labels) + bonds = [] + for at1, at2 in self.traj.topology.bonds: + bonds.append([mdtraj_to_mdanse[at1.index], mdtraj_to_mdanse[at2.index]]) + self._chemical_system.add_bonds(bonds) + self._chemical_system.find_clusters_from_bonds() kwargs = { "positions_dtype": self.configuration["output_files"]["dtype"], diff --git a/MDANSE/Tests/UnitTests/AtomSelector/test_group_selectors.py b/MDANSE/Tests/UnitTests/AtomSelector/test_group_selectors.py index 14848acea7..9fb9e9382e 100644 --- a/MDANSE/Tests/UnitTests/AtomSelector/test_group_selectors.py +++ b/MDANSE/Tests/UnitTests/AtomSelector/test_group_selectors.py @@ -4,7 +4,7 @@ from MDANSE.Framework.AtomSelector.group_selectors import ( select_primary_amine, select_hydroxy, - select_methly, + select_methyl, select_phosphate, select_sulphate, select_thiol, @@ -60,7 +60,7 @@ def test_select_hydroxy_returns_correct_number_of_atom_matches( def test_select_methyl_returns_correct_number_of_atom_matches(protein_trajectory): - selection = select_methly(protein_trajectory) + selection = select_methyl(protein_trajectory) assert len(selection) == 244 From e310f72082fd8c51ef4c09601f91bcdb39cb95db Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 15 Jan 2025 14:44:31 +0000 Subject: [PATCH 63/82] Close trajectory explicitly in MDTraj converter tests --- MDANSE/Tests/UnitTests/test_converter.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/MDANSE/Tests/UnitTests/test_converter.py b/MDANSE/Tests/UnitTests/test_converter.py index 97b9027a41..06fc085b26 100644 --- a/MDANSE/Tests/UnitTests/test_converter.py +++ b/MDANSE/Tests/UnitTests/test_converter.py @@ -646,7 +646,10 @@ def test_mdtraj_conversion_file_exists_and_loads_up_successfully(compression): mdanalysis = Converter.create("MDTraj") mdanalysis.run(parameters, status=True) - HDFTrajectoryConfigurator("trajectory").configure(temp_name + ".mdt") + traj_conf = HDFTrajectoryConfigurator("trajectory") + traj_conf.configure(temp_name + ".mdt") + traj_conf.get_information() + traj_conf["hdf_trajectory"].close() assert os.path.exists(temp_name + ".mdt") assert os.path.isfile(temp_name + ".mdt") From b98bfdae383624e89caa41ee3933e02c416c9845 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 16 Jan 2025 16:35:29 +0000 Subject: [PATCH 64/82] Explicitly close a deleted trajectory file in TrajectoryView --- MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py index 5837aa6cc7..a97932e770 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Views/TrajectoryView.py @@ -55,7 +55,8 @@ def deleteNode(self): model = self.model() index = self.currentIndex() node_number = model.itemFromIndex(index).data() - trajectory = model._nodes[node_number][0] + trajectory, instance = model._nodes[node_number] + instance.close() self.free_name.emit(str(trajectory)) model.removeRow(index.row()) self.item_details.emit(("", None)) From 25e2e16ed3d7fcbb2e67dfc33013d25890567422 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 17 Jan 2025 08:46:07 +0000 Subject: [PATCH 65/82] Explicitly close the file in the MdanseTrajectory ChemicalSystem check --- MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 71bccf6ca3..c3476a2e3e 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -15,6 +15,7 @@ # import os from typing import List +import traceback import numpy as np import h5py @@ -63,17 +64,21 @@ def __init__(self, h5_filename): def file_is_right(self, filename): result = True try: - _ = h5py.File(filename) - except: + file_object = h5py.File(filename) + except FileNotFoundError: result = False else: try: temp_cs = ChemicalSystem( os.path.splitext(os.path.basename(filename))[0] ) - temp_cs.load(filename) - except: + temp_cs.load(file_object) + except Exception as ex: + LOG.error( + f"Loading the ChemicalSystem from {filename} failed: {ex}, {traceback.format_exc()}" + ) result = False + file_object.close() return result def close(self): From 5210305873b7dca892214a4f21f1ca495899a2c8 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 17 Jan 2025 12:09:07 +0000 Subject: [PATCH 66/82] Make padded_coordinate consistent between Voronoi and SolventAccessibleSurface --- MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py | 13 ++++++++----- .../Src/MDANSE/MolecularDynamics/Configuration.py | 11 +++++++++-- 2 files changed, 17 insertions(+), 7 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py index bc6de5c366..19dde6be18 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py @@ -41,11 +41,14 @@ class VoronoiError(Exception): class Voronoi(IJob): """ - Computes the volume of each Voronoi cell and corresponding 'neighbourhood' statistics for 3d systems. - Delaunay triangulation is used for the decomposition of polytops into simplexes, - Voronoi and Delaunay tessellation are calculated using a cython wrapping of the Qhull library (scipy wrapping used as Externals) - - Voronoi analysis is another commonly-used, complementary method for characterising the local structure of a system. + Computes the volume of each Voronoi cell and corresponding 'neighbourhood' + statistics for 3d systems. Vornoi diagram and Delaunay tesselation are + used as implemented in scipy.spatial module. Replicas of atoms from + the simulation box will be included in the calculation within + a finite distance from the box wall (given in nm). + + Voronoi analysis is another commonly-used, complementary method for + characterising the local structure of a system. **Acknowledgement:**\n Gael Goret, PELLEGRINI Eric diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 62d5e4834d..dd8ca99e1f 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -151,7 +151,10 @@ def continuous_coordinates( def padded_coordinates( - coords: np.ndarray, unit_cell: "UnitCell", thickness: float + coords: np.ndarray, + unit_cell: "UnitCell", + thickness: float, + fold_into_box: bool = True, ) -> np.ndarray: """Repeats coordinates in copies of the unit cell, and removes the atoms that are now within the specified distance from the cell wall. @@ -167,6 +170,8 @@ def padded_coordinates( an instance of the UnitCell class, defining the simulation box thickness : float thickness of the outer layer to be included + fold_into_box : bool + if True, translates all the atoms so their fractional coordinates are in [0.0, 1.0) Returns ------- @@ -185,7 +190,7 @@ def padded_coordinates( unit_cell.b_vector, unit_cell.c_vector, ) - fractional_lengths = [np.linalg.norm(vector) / thickness for vector in vectors] + fractional_lengths = [thickness / np.linalg.norm(vector) for vector in vectors] all_indices = np.arange(len(coords), dtype=int) for axis in range(3): extra_arrays = [] @@ -196,6 +201,8 @@ def padded_coordinates( offset = vectors[axis] * shift new_points = coords + offset.reshape((1, 3)) frac_points = np.matmul(new_points, unit_cell.inverse) + if fold_into_box: + frac_points -= np.floor(frac_points) if shift > 0: criterion = np.where(frac_points[:, axis] < cutoff_max) new_points = new_points[criterion] From f98f33dbd39c33dc6a5b4a2ad24a0af9bee50f0f Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 20 Jan 2025 16:09:29 +0000 Subject: [PATCH 67/82] Include molecule radius in artificial atom radii for COM trajectories --- .../Jobs/CenterOfMassesTrajectory.py | 33 +++++-- .../MDANSE/MolecularDynamics/Trajectory.py | 94 ++++++++++++++++--- .../MDANSE_GUI/MolecularViewer/Controls.py | 2 +- .../MolecularViewer/MolecularViewer.py | 4 +- 4 files changed, 111 insertions(+), 22 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index 355b80fd0b..9f0d9b9e76 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -103,10 +103,10 @@ def initialize(self): chunking_limit=self.configuration["output_files"]["chunk_size"], compression=self.configuration["output_files"]["compression"], ) - unique_atoms = np.unique(new_element_list) - self._output_trajectory.write_atom_database( - unique_atoms, self.configuration["trajectory"]["instance"] - ) + self._unique_atoms = np.unique(new_element_list) + self._molecule_radii = { + cluster_name: [] for cluster_name in chemical_system._clusters.keys() + } def run_step(self, index): """ @@ -128,6 +128,9 @@ def run_step(self, index): conf = self.configuration["trajectory"]["instance"].configuration(frameIndex) conf = conf.contiguous_configuration() + temp_radii = { + cluster_name: [] for cluster_name in chemical_system._clusters.keys() + } com_coords = np.empty((n_coms, 3), dtype=np.float64) mol_index = 0 @@ -139,9 +142,13 @@ def run_step(self, index): ) for cluster_index in cluster ] - com_coords[mol_index] = center_of_mass( - conf.coordinates[cluster], masses - ) + individual_coordinates = conf.coordinates[cluster] + centre_of_mass = center_of_mass(individual_coordinates, masses) + com_coords[mol_index] = centre_of_mass + average_radius = individual_coordinates - centre_of_mass.reshape(1, 3) + average_radius = np.linalg.norm(average_radius, axis=1) + average_radius = np.average(average_radius, weights=masses) + temp_radii[cluster_name].append(average_radius) mol_index += 1 for atom_index in chemical_system._atom_indices: if atom_index not in self._used_up_atoms: @@ -160,6 +167,8 @@ def run_step(self, index): if self.configuration["fold"]["value"]: com_conf.fold_coordinates() + for cluster_name in temp_radii.keys(): + self._molecule_radii[cluster_name].append(np.mean(temp_radii[cluster_name])) # The times corresponding to the running index. time = self.configuration["frames"]["time"][index] @@ -181,6 +190,16 @@ def finalize(self): Finalizes the calculations (e.g. averaging the total term, output files creations ...). """ + time_averaged_radii = { + cluster_name: np.mean(self._molecule_radii[cluster_name]) + for cluster_name in self._molecule_radii.keys() + } + + self._output_trajectory.write_atom_database( + self._unique_atoms, + self.configuration["trajectory"]["instance"], + time_averaged_radii, + ) # The input trajectory is closed. self.configuration["trajectory"]["instance"].close() diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 41751a909d..9902b4f5e3 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -365,7 +365,52 @@ def variables(self): return self._trajectory.variables() -def create_average_atom(atom_dictionary: Dict[str, int], database: Trajectory): +additive_atom_properties = [ + "nucleon", + "b_incoherent2", + "xray_asf_b4", + "proton", + "atomic_weight", + "ionization_energy", + "xs_absorption", + "xs_scattering", + "b_incoherent", + "b_coherent", + "charge", + "xray_asf_c", + "neutron", + "xray_asf_a4", + "xray_asf_a2", + "xray_asf_a3", + "xray_asf_a1", + "xray_asf_b3", + "xray_asf_b2", + "xray_asf_b1", + "xs_incoherent", + "xs_coherent", + "nuclear_spin", +] +averaged_atom_properties = [ + "electronegativity", + "electroaffinity", + "atomic_number", + "group", + "serie", +] +constant_atom_properties = { + "equal": 1.0, + "abundance": 100.0, +} +atom_radii = [ + "covalent_radius", + "vdw_radius", + "atomic_radius", +] + + +def create_average_atom( + atom_dictionary: Dict[str, int], database: Trajectory, radius_padding: float = 0.0 +): all_properties = database.properties_in_database values = {} for property in all_properties: @@ -375,15 +420,30 @@ def create_average_atom(atom_dictionary: Dict[str, int], database: Trajectory): temp.append( [database.get_atom_property(element_name, property), element_count] ) - for entry in temp: - try: - converted = float(entry[0]) - except TypeError: - total = entry - except ValueError: - total = entry - else: - total += converted * entry[1] + if property in additive_atom_properties: + total = np.sum([float(x[0]) * int(x[1]) for x in temp]) + elif property in averaged_atom_properties: + total = np.sum([float(x[0]) * int(x[1]) for x in temp]) / np.sum( + [int(x[1]) for x in temp] + ) + elif property in constant_atom_properties.keys(): + total = constant_atom_properties[property] + elif property in atom_radii: + total = ( + np.sum([float(x[0]) * int(x[1]) for x in temp]) + / np.sum([int(x[1]) for x in temp]) + + radius_padding + ) + else: + for entry in temp: + try: + converted = float(entry[0]) + except TypeError: + total = entry + except ValueError: + total = entry + else: + total += converted * entry[1] values[property] = total is_dummy = 1 for element_name, _ in atom_dictionary.items(): @@ -531,12 +591,18 @@ def write_atom_properties( 0x10000 * colour[0] + 0x100 * colour[1] + colour[2] ) - def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): + def write_atom_database( + self, + symbols: List[str], + database: "AtomsDatabase", + optional_molecule_radii: Dict[str, float] = None, + ): for atom_symbol in symbols: if database.has_atom(atom_symbol): property_dict = database.get_property_dict(atom_symbol) else: atom_dict = {} + molecule_radius = 0.0 for token in atom_symbol.split("_"): symbol = "" number = "" @@ -551,7 +617,11 @@ def write_atom_database(self, symbols: List[str], database: "AtomsDatabase"): symbol += char noletters = False atom_dict[symbol] = int(number) - property_dict = create_average_atom(atom_dict, database) + if optional_molecule_radii is not None: + molecule_radius = optional_molecule_radii.get(atom_symbol, 0.0) + property_dict = create_average_atom( + atom_dict, database, radius_padding=molecule_radius + ) if hasattr(database, "_properties"): self.write_atom_properties( atom_symbol, property_dict, database._properties diff --git a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/Controls.py b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/Controls.py index e3d0bdc0b2..49518e1aa8 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/Controls.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/Controls.py @@ -236,7 +236,7 @@ def createSidePanel(self): layout4 = QHBoxLayout(wrapper4) size_factor = QDoubleSpinBox(base) size_factor.setToolTip("Scaling factor for atom size") - size_factor.setValue(0.8) + size_factor.setValue(0.4) size_factor.setMinimum(0.0) size_factor.setMaximum(50.0) size_factor.setSingleStep(0.05) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py index 8f35f5ea74..7f48c6a2fd 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/MolecularViewer/MolecularViewer.py @@ -70,7 +70,7 @@ class MolecularViewer(QtWidgets.QWidget): def __init__(self): super(MolecularViewer, self).__init__() - self._scale_factor = 0.8 + self._scale_factor = 0.4 self._datamodel = None self._element_database = None @@ -309,7 +309,7 @@ def create_traj_actors(self, polydata, line_opacity=1.0, ball_opacity=1.0): else: glyph.SetInputData(polydata) - temp_scale = float(0.2 * self._scale_factor) + temp_scale = float(1.0 * self._scale_factor) glyph.SetScaleModeToScaleByScalar() glyph.SetColorModeToColorByScalar() glyph.SetScaleFactor(temp_scale) From a7588f20a5e9d0c25d74c34bf2f2cbb93aa37d73 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 20 Jan 2025 17:08:28 +0000 Subject: [PATCH 68/82] Copy bonds and molecules on a null TrajectoryEditor run --- MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index e2c094c741..585f5c75fe 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -143,6 +143,12 @@ def initialize(self): coords, ) coords = com_conf.contiguous_configuration().coordinates + else: + new_chemical_system.add_bonds(self._input_chemical_system._bonds) + for key in self._input_chemical_system._clusters.keys(): + new_chemical_system.add_clusters( + self._input_chemical_system._clusters[key] + ) # The output trajectory is opened for writing. self._output_trajectory = TrajectoryWriter( From 6b90fa9b45d4c6860ce5e184e5dd98f9bdc0cb7d Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 22 Jan 2025 12:11:10 +0000 Subject: [PATCH 69/82] Improve contiguous configuration calculation --- .../Configurators/UnitCellConfigurator.py | 32 ++++++++++--------- .../MDANSE/MolecularDynamics/Configuration.py | 8 ++--- .../AtomMapping/test_atom_mapping.py | 5 ++- MDANSE/Tests/UnitTests/test_configuration.py | 23 +++++++++++++ 4 files changed, 48 insertions(+), 20 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/UnitCellConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/UnitCellConfigurator.py index bddac2a591..99b4ed13c2 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/UnitCellConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/UnitCellConfigurator.py @@ -92,23 +92,25 @@ def configure(self, value): :type value: (np.ndarray, bool) tuple """ self._original_input = value - - self.update_trajectory_information() - - try: - input_array = np.array(value[0], dtype=float) - except: - self.error_status = ( - "Could not convert the inputs into a floating point array" - ) - return - else: - if input_array.shape != (3, 3): - self.error_status = "Input shape must be 3x3" + self["apply"] = value[1] + if self["apply"]: + self.update_trajectory_information() + + try: + input_array = np.array(value[0], dtype=float) + except: + self.error_status = ( + "Could not convert the inputs into a floating point array" + ) return + else: + if input_array.shape != (3, 3): + self.error_status = "Input shape must be 3x3" + return - self["value"] = input_array - self["apply"] = value[1] + self["value"] = input_array + else: + self["value"] = np.eye(3) self.error_status = "OK" def get_information(self): diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index dd8ca99e1f..d056c4e088 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -62,10 +62,10 @@ def contiguous_coordinates_real( if len(idxs) < 2: continue - - sdx = scaleconfig[idxs[1:]] - scaleconfig[idxs[0]] - scaleconfig[idxs[1:]] -= np.round(sdx) - newconfig = np.matmul(scaleconfig[idxs[1:]], cell) + minimum_offsets = scaleconfig[idxs[1:]] - scaleconfig[idxs[0]] + minimum_offsets -= np.round(minimum_offsets) + newconfig = scaleconfig[idxs[0]] + minimum_offsets + newconfig = np.matmul(newconfig, cell) contiguous_coords[idxs[1:]] = newconfig return contiguous_coords diff --git a/MDANSE/Tests/UnitTests/AtomMapping/test_atom_mapping.py b/MDANSE/Tests/UnitTests/AtomMapping/test_atom_mapping.py index 5ab015fcd4..da105638e7 100644 --- a/MDANSE/Tests/UnitTests/AtomMapping/test_atom_mapping.py +++ b/MDANSE/Tests/UnitTests/AtomMapping/test_atom_mapping.py @@ -158,7 +158,10 @@ def test_check_mapping_valid_as_elements_are_correct_5(): def test_check_mapping_valid_as_elements_are_correct_6(): - labels = [AtomLabel("label=1", molecule="mol=1"), AtomLabel("C=1", molecule="mol=2")] + labels = [ + AtomLabel("label=1", molecule="mol=1"), + AtomLabel("C=1", molecule="mol=2"), + ] mapping = {"molecule=mol1": {"label1": "C"}, "molecule=mol2": {"C1": "C"}} assert check_mapping_valid(mapping, labels) diff --git a/MDANSE/Tests/UnitTests/test_configuration.py b/MDANSE/Tests/UnitTests/test_configuration.py index 668d4fce2c..24a578b121 100644 --- a/MDANSE/Tests/UnitTests/test_configuration.py +++ b/MDANSE/Tests/UnitTests/test_configuration.py @@ -481,6 +481,29 @@ def test_contiguous_configuration(self): ) self.assertEqual(unit_cell, result._unit_cell) + def test_contiguous_configuration_does_not_move_atoms_to_edges(self): + unit_cell = UnitCell( + np.array( + [ + [4.15821342e00, 0.00000000e00, 0.00000000e00], + [2.54617138e-16, 4.15821342e00, 0.00000000e00], + [2.85252415e-16, 2.85252415e-16, 4.65852547e00], + ] + ) + ) + coords = np.array( + [ + [-1.8630077362060546, -0.4748522758483886, -0.5351669311523437], + [-1.9116626739501952, -0.4739928722381591, -0.6350426197052002], + [-1.7785566329956053, -0.5469871520996094, -0.5323768615722656], + [-1.8123033523559569, -0.3780877590179443, -0.5149454593658447], + ] + ) + conf = PeriodicRealConfiguration(self.chem_system, coords.copy(), unit_cell) + result = conf.contiguous_configuration() + new_coords = result.coordinates + assert np.allclose(coords, new_coords) + def test_continuous_configuration_without_bonds(self): coords = np.array( [ From 3da6b5e6d44267f3c14e208392f7c357a708bec6 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 23 Jan 2025 10:16:45 +0000 Subject: [PATCH 70/82] Correct PDB reader, add bring_to_centre to contiguous configuration --- .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 2 +- MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 6 +- .../MDANSE/MolecularDynamics/Configuration.py | 60 +++++++++++++++---- 3 files changed, 51 insertions(+), 17 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index 585f5c75fe..407af90dbf 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -175,7 +175,7 @@ def run_step(self, index): frameIndex = self.configuration["frames"]["value"][index] conf = self.configuration["trajectory"]["instance"].configuration(frameIndex) - conf = conf.contiguous_configuration() + conf = conf.contiguous_configuration(bring_to_centre=True) charges = self.configuration["trajectory"]["instance"].charges(frameIndex) coords = conf.coordinates diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index a4387a0412..afb0b28d17 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -189,10 +189,10 @@ def build_chemical_system(self, atom_lines: List[str]): residue_number = int(residue_number_string, base=16) except ValueError: continue - if residue_number in clusters.keys(): - clusters[residue_number].append(atom_number) + if (residue_name, residue_number) in clusters.keys(): + clusters[(residue_name, residue_number)].append(atom_number) else: - clusters[residue_number] = [atom_number] + clusters[(residue_name, residue_number)] = [atom_number] self._chemical_system.initialise_atoms(element_list, name_list) self._chemical_system.add_labels(label_dict) self._chemical_system.add_clusters(clusters.values()) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index d056c4e088..db602e81dc 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -30,7 +30,11 @@ def contiguous_coordinates_real( - coords: np.ndarray, cell: np.ndarray, rcell: np.ndarray, indices: List[Tuple[int]] + coords: np.ndarray, + cell: np.ndarray, + rcell: np.ndarray, + indices: List[Tuple[int]], + bring_to_centre: bool = False, ): """Translates atoms by a lattice vector. Returns a coordinate array in which atoms in each segment are separated from the first atom @@ -47,6 +51,9 @@ def contiguous_coordinates_real( indices : List[Tuple[int]] a list of index group, as in [[1,2,3], [7,8]] (this would ensure 2 and 3 are close to 1, and 8 is close to 7) + bring_to_centre: bool + if true, atoms are shifted to minimise the distance from the average + position and not from the first atom Returns ------- @@ -62,17 +69,28 @@ def contiguous_coordinates_real( if len(idxs) < 2: continue - minimum_offsets = scaleconfig[idxs[1:]] - scaleconfig[idxs[0]] - minimum_offsets -= np.round(minimum_offsets) - newconfig = scaleconfig[idxs[0]] + minimum_offsets - newconfig = np.matmul(newconfig, cell) - contiguous_coords[idxs[1:]] = newconfig + if bring_to_centre: + centre = np.mean(scaleconfig[idxs], axis=0) + minimum_offsets = scaleconfig[idxs] - centre + minimum_offsets -= np.round(minimum_offsets) + newconfig = centre + minimum_offsets + newconfig = np.matmul(newconfig, cell) + contiguous_coords[idxs] = newconfig + else: + minimum_offsets = scaleconfig[idxs[1:]] - scaleconfig[idxs[0]] + minimum_offsets -= np.round(minimum_offsets) + newconfig = scaleconfig[idxs[0]] + minimum_offsets + newconfig = np.matmul(newconfig, cell) + contiguous_coords[idxs[1:]] = newconfig return contiguous_coords def contiguous_coordinates_box( - coords: np.ndarray, cell: np.ndarray, indices: List[Tuple[int]] + coords: np.ndarray, + cell: np.ndarray, + indices: List[Tuple[int]], + bring_to_centre: bool = False, ): """_summary_ @@ -85,6 +103,9 @@ def contiguous_coordinates_box( indices : List[Tuple[int]] a list of index group, as in [[1,2,3], [7,8]] (this would ensure 2 and 3 are close to 1, and 8 is close to 7) + bring_to_centre: bool + if true, atoms are shifted to minimise the distance from the average + position and not from the first atom Returns ------- @@ -100,10 +121,17 @@ def contiguous_coordinates_box( continue idxs = list(tupleidxs) - sdx = coords[idxs[1:]] - coords[idxs[0]] - sdx -= np.round(sdx) - newx = coords[idxs[0]] + sdx - contiguous_coords[idxs[1:]] = np.matmul(newx, cell) + if bring_to_centre: + centre = np.mean(coords[idxs], axis=0) + sdx = coords[idxs] - centre + sdx -= np.round(sdx) + newx = coords[idxs] + sdx + contiguous_coords[idxs] = np.matmul(newx, cell) + else: + sdx = coords[idxs[1:]] - coords[idxs[0]] + sdx -= np.round(sdx) + newx = coords[idxs[0]] + sdx + contiguous_coords[idxs[1:]] = np.matmul(newx, cell) return contiguous_coords @@ -524,7 +552,9 @@ def to_real_configuration(self) -> PeriodicRealConfiguration: return real_conf - def contiguous_configuration(self) -> PeriodicBoxConfiguration: + def contiguous_configuration( + self, bring_to_centre: bool = False + ) -> PeriodicBoxConfiguration: """ Return a configuration with chemical entities made contiguous. @@ -540,6 +570,7 @@ def contiguous_configuration(self) -> PeriodicBoxConfiguration: self._variables["coordinates"], self.unit_cell.direct, indices_grouped, + bring_to_centre, ) conf = self.clone() @@ -589,7 +620,9 @@ def to_real_coordinates(self) -> np.ndarray: """ return self._variables["coordinates"] - def contiguous_configuration(self) -> PeriodicRealConfiguration: + def contiguous_configuration( + self, bring_to_centre: bool = False + ) -> PeriodicRealConfiguration: """ Return a configuration with chemical entities made contiguous. @@ -606,6 +639,7 @@ def contiguous_configuration(self) -> PeriodicRealConfiguration: self._unit_cell.direct, self._unit_cell.inverse, indices_grouped, + bring_to_centre, ) conf = self.clone() From dd0f904ce401833c92860f65f0d31bda77dcc748 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 23 Jan 2025 10:50:12 +0000 Subject: [PATCH 71/82] Add missing function parameter in RealConfiguration --- MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index db602e81dc..3b4d5d06ab 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -710,7 +710,9 @@ def to_real_coordinates(self) -> np.ndarray: """ return self._variables["coordinates"] - def contiguous_configuration(self) -> RealConfiguration: + def contiguous_configuration( + self, bring_to_centre: bool = False + ) -> RealConfiguration: """ Return a configuration with chemical entities made contiguous, which is always itself. From 23c308240894685e07d98c45b4c94c2402ebd78c Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Thu, 23 Jan 2025 19:39:37 +0000 Subject: [PATCH 72/82] Correct the scaling factor in StaticStructureFactor --- MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py index 5d0d413b4d..2c9445f0a1 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py @@ -177,7 +177,7 @@ def finalize(self): self.hIntra[idi, idj] += self.hIntra[idj, idi] self.hInter[idi, idj] += self.hInter[idj, idi] - fact = nij * nFrames * shellVolumes + fact = 2 * nij * nFrames * shellVolumes pdfIntra = self.hIntra[idi, idj, :] / fact pdfInter = self.hInter[idi, idj, :] / fact From b3bb2ec9de0a08b7f5827cb6e348ce1056844b28 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 24 Jan 2025 09:56:44 +0000 Subject: [PATCH 73/82] Fix q vector generator switching in the GUI --- .../Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py index 3b4893709d..b61d868b58 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/QVectorsWidget.py @@ -28,17 +28,19 @@ class VectorModel(QStandardItemModel): type_changed = Signal() input_is_valid = Signal(bool) - def __init__(self, *args, chemical_system=None, **kwargs): + def __init__(self, *args, trajectory=None, **kwargs): super().__init__(*args, **kwargs) self._generator = None self._defaults = [] - self._chemical_system = chemical_system + self._trajectory = trajectory @Slot(str) def switch_qvector_type(self, vector_type: str, optional_settings: dict = None): self.clear() self._defaults = [] - self._generator = IQVectors.create(vector_type, self._chemical_system) + self._generator = IQVectors.create( + vector_type, self._trajectory.configuration(0) + ) settings = self._generator.settings for kv in settings.items(): name = kv[0] # dictionary key @@ -111,12 +113,12 @@ def __init__(self, *args, **kwargs): super().__init__(*args, **kwargs) self._relative_size = 3 trajectory_configurator = kwargs.get("trajectory_configurator", None) - chemical_system = None + trajectory = None if trajectory_configurator is not None: - chemical_system = trajectory_configurator["instance"].chemical_system + trajectory = trajectory_configurator["instance"] self._selector = QComboBox(self._base) self._selector.addItems(IQVectors.indirect_subclasses()) - self._model = VectorModel(self._base, chemical_system=chemical_system) + self._model = VectorModel(self._base, trajectory=trajectory) self._view = QTableView(self._base) self._layout.addWidget(self._selector) self._layout.addWidget(self._view) From 3407469dc814171e65a0d69f87b17d99656fef1b Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 24 Jan 2025 12:06:59 +0000 Subject: [PATCH 74/82] Improve default input parameters of DistanceHistogram-based jobs --- .../MDANSE/Framework/Jobs/CoordinationNumber.py | 12 +++++++++--- .../Framework/Jobs/XRayStaticStructureFactor.py | 14 ++++++++++---- MDANSE/Src/MDANSE/Mathematics/Arithmetic.py | 7 ++++++- 3 files changed, 25 insertions(+), 8 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CoordinationNumber.py b/MDANSE/Src/MDANSE/Framework/Jobs/CoordinationNumber.py index d27a1841cf..04a5a7f079 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CoordinationNumber.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CoordinationNumber.py @@ -46,8 +46,14 @@ class CoordinationNumber(DistanceHistogram): {"dependencies": {"trajectory": "trajectory"}}, ) settings["r_values"] = ( - "RangeConfigurator", - {"valueType": float, "includeLast": True, "mini": 0.0}, + "DistHistCutoffConfigurator", + { + "label": "r values (nm)", + "valueType": float, + "includeLast": True, + "mini": 0.0, + "dependencies": {"trajectory": "trajectory"}, + }, ) settings["atom_selection"] = ( "AtomSelectionConfigurator", @@ -159,7 +165,7 @@ def finalize(self): self.hIntra[idi, idj] += self.hIntra[idj, idi] self.hInter[idi, idj] += self.hInter[idj, idi] - fact = nij * nFrames * shellVolumes + fact = 2 * nij * nFrames * shellVolumes self.hIntra[idi, idj, :] /= fact self.hInter[idi, idj, :] /= fact diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py index c33bc257a1..5da649cec0 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py @@ -68,12 +68,18 @@ class XRayStaticStructureFactor(DistanceHistogram): {"dependencies": {"trajectory": "trajectory"}}, ) settings["r_values"] = ( - "RangeConfigurator", - {"valueType": float, "includeLast": True, "mini": 0.0}, + "DistHistCutoffConfigurator", + { + "label": "r values (nm)", + "valueType": float, + "includeLast": True, + "mini": 0.0, + "dependencies": {"trajectory": "trajectory"}, + }, ) settings["q_values"] = ( "RangeConfigurator", - {"valueType": float, "includeLast": True, "mini": 0.0}, + {"valueType": float, "includeLast": True, "mini": 0.0, "default": (0, 500, 1)}, ) settings["atom_selection"] = ( "AtomSelectionConfigurator", @@ -164,7 +170,7 @@ def finalize(self): self.hIntra[idi, idj] += self.hIntra[idj, idi] self.hInter[idi, idj] += self.hInter[idj, idi] - fact = nij * nFrames * shellVolumes + fact = 2 * nij * nFrames * shellVolumes pdfIntra = self.hIntra[idi, idj, :] / fact pdfInter = self.hInter[idi, idj, :] / fact diff --git a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py index fa08a203e6..a43bdd511b 100644 --- a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py +++ b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py @@ -37,7 +37,12 @@ def get_weights(props, contents, dim): else: normFactor += fact - if abs(normFactor) > 0.0: # if normFactor is 0, all weights are 0 too. + normalise = True + try: + len(normFactor) + except TypeError: + normalise = abs(normFactor) > 0.0 # if normFactor is 0, all weights are 0 too. + if normalise: for k in list(weights.keys()): weights[k] /= np.float64(normFactor) From 0ad4eb46ae116af02cb6bb1c821018205f2e709a Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Mon, 27 Jan 2025 11:38:28 +0000 Subject: [PATCH 75/82] Do not run centre of mass on a single atom --- .../CentreOfMassTrajectory.py | 18 +++++++----- .../MDANSE/MolecularDynamics/Configuration.py | 29 +++++++++++++++++++ .../MDANSE/MolecularDynamics/Trajectory.py | 2 +- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 11 ++++++- .../UnitTests/TrajectoryEditor/test_editor.py | 22 ++++++++++++++ 5 files changed, 72 insertions(+), 10 deletions(-) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py index 85733675b0..feab0d3a8b 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py @@ -18,7 +18,10 @@ import numpy as np -from MDANSE.MolecularDynamics.Configuration import contiguous_coordinates_box +from MDANSE.MolecularDynamics.Configuration import ( + contiguous_coordinates_box, + remove_jumps, +) def centre_of_mass(coords: np.ndarray, masses: np.ndarray) -> np.ndarray: @@ -31,7 +34,7 @@ def com_single_frame( cell: np.ndarray, masses: List[float], clusters: List[List[int]], - selection: List[int], + selection: List[int] = None, ): """Calculates the centre of mass of a single trajectory frame. Assumes that the input coordinates are FRACTIONAL. @@ -54,7 +57,9 @@ def com_single_frame( use fractional input coordinates, by default False """ new_coordinates = contiguous_coordinates_box(coords, cell, clusters) - return centre_of_mass(new_coordinates[selection], masses[selection]) + if selection is not None: + return centre_of_mass(new_coordinates[selection], masses[selection]) + centre_of_mass(new_coordinates, masses) def com_trajectory( @@ -63,7 +68,7 @@ def com_trajectory( rcells: np.ndarray, masses: List[float], clusters, - selection, + selection=None, box_coordinates=False, ): @@ -75,10 +80,7 @@ def com_trajectory( frac_coordinates, cells[timestep], masses, clusters, selection ) - for timestep in range(len(trajectory) - 1): - step = trajectory[timestep + 1] - trajectory[timestep] - step -= np.round(step) - trajectory[timestep + 1] = trajectory[timestep] + step + trajectory = remove_jumps(trajectory) if not box_coordinates: for timestep in range(len(trajectory)): diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 3b4d5d06ab..9e603ac969 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -29,6 +29,35 @@ from MDANSE.MolecularDynamics.UnitCell import UnitCell +def remove_jumps(input_coords: np.ndarray) -> np.ndarray: + """Takes a series of particle positions in time + and makes the motion continuous by removing any jumps across + the simulation box boundary. + + Parameters + ---------- + input_coords : np.ndarray + An (n_time_steps, 3) array of FRACTIONAL atom coordinates + + Returns + ------- + np.ndarray + The same array of atom positions, corrected for jumps by 1 + full box length + """ + steps = np.round(input_coords[1:] - input_coords[:-1]).astype(int) + offsets = np.zeros_like(input_coords) + for axis_index in range(3): + changes = np.argwhere(steps[:, axis_index]) + for time_step_with_jump in changes: + try: + time_index = time_step_with_jump[0] + except IndexError: + continue + offsets[time_index + 1 :, axis_index] -= steps[time_index, axis_index] + return input_coords + offsets + + def contiguous_coordinates_real( coords: np.ndarray, cell: np.ndarray, diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index 9902b4f5e3..0abda4616c 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -223,7 +223,7 @@ def to_real_coordinates(self, box_coordinates, first, last, step): def read_atomic_trajectory( self, index, first=0, last=None, step=1, box_coordinates=False ): - """Read an atomic trajectory. The trajectory is corrected from box jumps. + """Read an atomic trajectory. The trajectory is corrected for box jumps. :param index: the index of the atom :type index: int diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index c3476a2e3e..358e61d370 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -256,6 +256,15 @@ def read_com_trajectory( if last is None: last = len(self) + if len(atom_indices) == 1: + return self.read_atomic_trajectory( + atom_indices[0], + first=first, + last=last, + step=step, + box_coordinates=box_coordinates, + ) + try: masses = self.chemical_system.atom_property("atomic_weight") except KeyError: @@ -267,7 +276,7 @@ def read_com_trajectory( ) grp = self._h5_file["/configuration"] - coords = grp["coordinates"][first:last:step, :, :].astype(np.float64) + coords = grp["coordinates"][first:last:step, atom_indices, :].astype(np.float64) if coords.ndim == 2: coords = coords[np.newaxis, :, :] diff --git a/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py b/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py index 55d2d47911..b10997fccc 100644 --- a/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py +++ b/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py @@ -6,6 +6,7 @@ import numpy as np import h5py +from MDANSE.MolecularDynamics.Configuration import remove_jumps from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData from MDANSE.Framework.Jobs.IJob import IJob @@ -19,6 +20,27 @@ ) +def test_jumps_removed_correctly(): + input_coords = np.array([ + [0.8,0.2,0.3], + [0.88, 0.22, 0.33], + [0.97, 0.2, 0.3], + [0.05, 0.22, 0.31], + [0.03, 0.2, 0.3], + [0.99, 0.22, 0.32] + ]) + expected_coords = np.array([ + [0.8,0.2,0.3], + [0.88, 0.22, 0.33], + [0.97, 0.2, 0.3], + [1.05, 0.22, 0.31], + [1.03, 0.2, 0.3], + [0.99, 0.22, 0.32] + ]) + corrected_coords = remove_jumps(input_coords) + assert np.allclose(corrected_coords, expected_coords) + + def test_editor_null(): temp_name = tempfile.mktemp() parameters = {} From 63180427d2c1b18e91e4eaffb0f3feb891d58e13 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 28 Jan 2025 11:40:41 +0000 Subject: [PATCH 76/82] Improve com_trajectory and grouping --- .../GroupingLevelConfigurator.py | 47 +++++++++---------- .../CentreOfMassTrajectory.py | 17 +++---- .../MolecularDynamics/MockTrajectory.py | 6 --- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 6 --- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 8 +--- 5 files changed, 31 insertions(+), 53 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py index 0807c54796..8031e85cfc 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py @@ -74,36 +74,31 @@ def configure(self, value): if value == "atom": return - trajConfig = self._configurable[self._dependencies["trajectory"]] atomSelectionConfig = self._configurable[self._dependencies["atom_selection"]] - - allAtoms = trajConfig["instance"].chemical_system.atom_list - - groups = collections.OrderedDict() - for i in range(atomSelectionConfig["selection_length"]): - idx = atomSelectionConfig["indices"][i][0] - el = atomSelectionConfig["elements"][i][0] - mass = atomSelectionConfig["masses"][i][0] - at = allAtoms[idx] - lvl = trajConfig["instance"].chemical_system.grouping_level(idx) - parent = self.find_parent(at, lvl) - d = groups.setdefault(parent, {}) - d.setdefault("indices", []).append(idx) - d.setdefault("elements", []).append(el) - d.setdefault("masses", []).append(mass) - + chemical_system = trajConfig["instance"].chemical_system indices = [] elements = [] - masses = [] names = [] - group_indices = [] - for i, v in enumerate(groups.values()): - names.append("group_%d" % i) - elements.append(v["elements"]) - indices.append(v["indices"]) - masses.append(v["masses"]) - group_indices.append(i) + masses = [] + mass_lookup = chemical_system.atom_property("atomic_weight") + + if value == "molecule": + for mol_name in chemical_system._clusters.keys(): + for mol_number, cluster in enumerate( + chemical_system._clusters[mol_name] + ): + indices.append(cluster) + elements.append([chemical_system.atom_list[x] for x in cluster]) + names.append(f"{mol_name}_mol{mol_number+1}") + masses.append([mass_lookup[x] for x in cluster]) + elif value == "group": + for group_name in chemical_system._labels.keys(): + for cluster in enumerate(chemical_system._labels[group_name]): + indices.append(cluster) + elements.append([chemical_system.atom_list[x] for x in cluster]) + names.append(f"{group_name}") + masses.append([mass_lookup[x] for x in cluster]) atomSelectionConfig["indices"] = indices atomSelectionConfig["elements"] = elements @@ -113,7 +108,7 @@ def configure(self, value): atomSelectionConfig["unique_names"] = sorted(set(atomSelectionConfig["names"])) self["level"] = value - self["group_indices"] = group_indices + self["group_indices"] = list(range(len(names))) @staticmethod def find_parent(atom, level): diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py index feab0d3a8b..804c63584d 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py @@ -33,9 +33,8 @@ def com_single_frame( coords: np.ndarray, cell: np.ndarray, masses: List[float], - clusters: List[List[int]], selection: List[int] = None, -): +) -> np.ndarray: """Calculates the centre of mass of a single trajectory frame. Assumes that the input coordinates are FRACTIONAL. @@ -56,10 +55,13 @@ def com_single_frame( box_coordinates : bool, optional use fractional input coordinates, by default False """ - new_coordinates = contiguous_coordinates_box(coords, cell, clusters) - if selection is not None: - return centre_of_mass(new_coordinates[selection], masses[selection]) - centre_of_mass(new_coordinates, masses) + try: + len(selection[0]) + except TypeError: + new_coordinates = contiguous_coordinates_box(coords, cell, [selection]) + else: + new_coordinates = contiguous_coordinates_box(coords, cell, selection) + return centre_of_mass(new_coordinates, masses) def com_trajectory( @@ -67,7 +69,6 @@ def com_trajectory( cells: np.ndarray, rcells: np.ndarray, masses: List[float], - clusters, selection=None, box_coordinates=False, ): @@ -77,7 +78,7 @@ def com_trajectory( for timestep in range(len(trajectory)): frac_coordinates = np.matmul(coords_vs_time[timestep], rcells[timestep]) trajectory[timestep] = com_single_frame( - frac_coordinates, cells[timestep], masses, clusters, selection + frac_coordinates, cells[timestep], masses, selection ) trajectory = remove_jumps(trajectory) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index fb99ab5656..943c4c7c45 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -377,17 +377,11 @@ def read_com_trajectory( [self.unit_cell(fnum).inverse for fnum in range(first, last, step)] ) - clusters = [ - cluster_indices - for cluster_indices in self.chemical_system._clusters.values() - ] - com_traj = com_trajectory( coords, direct_cells, inverse_cells, masses, - clusters, indices, box_coordinates=box_coordinates, ) diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index d6bc395687..6d11f7f446 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -374,17 +374,11 @@ def read_com_trajectory( [self.unit_cell(nf).inverse for nf in range(first, last, step)] ) - clusters = [ - cluster_indices - for cluster_indices in self.chemical_system._clusters.values() - ] - com_traj = com_trajectory( coords, direct_cells, inverse_cells, np.array(masses), - clusters, atom_indices, box_coordinates=box_coordinates, ) diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 358e61d370..59dad2ec66 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -276,7 +276,7 @@ def read_com_trajectory( ) grp = self._h5_file["/configuration"] - coords = grp["coordinates"][first:last:step, atom_indices, :].astype(np.float64) + coords = grp["coordinates"][first:last:step, :, :].astype(np.float64) if coords.ndim == 2: coords = coords[np.newaxis, :, :] @@ -285,17 +285,11 @@ def read_com_trajectory( direct_cells = np.array([uc.direct for uc in self._unit_cells]) inverse_cells = np.array([uc.inverse for uc in self._unit_cells]) - clusters = [ - cluster_indices - for cluster_indices in self.chemical_system._clusters.values() - ] - com_traj = com_trajectory( coords, direct_cells, inverse_cells, np.array(masses), - clusters, atom_indices, box_coordinates=box_coordinates, ) From c67e108c2004bca582c3d91d46632c5d9d6d5de9 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 28 Jan 2025 13:20:47 +0000 Subject: [PATCH 77/82] Remove cell from contiguous_coordinates_box --- MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 1 - .../CentreOfMassTrajectory.py | 14 ++++++------ .../MDANSE/MolecularDynamics/Configuration.py | 22 +++++++++---------- MDANSE/Tests/UnitTests/test_trajectory.py | 1 + 4 files changed, 18 insertions(+), 20 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index 7a821efbc8..bef661b957 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -28,7 +28,6 @@ from MDANSE.Framework.Converters.Converter import Converter from MDANSE.Framework.Units import measure from MDANSE.MolecularDynamics.Configuration import ( - PeriodicBoxConfiguration, PeriodicRealConfiguration, RealConfiguration, ) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py index 804c63584d..64151472b8 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py @@ -31,7 +31,6 @@ def centre_of_mass(coords: np.ndarray, masses: np.ndarray) -> np.ndarray: def com_single_frame( coords: np.ndarray, - cell: np.ndarray, masses: List[float], selection: List[int] = None, ) -> np.ndarray: @@ -58,9 +57,13 @@ def com_single_frame( try: len(selection[0]) except TypeError: - new_coordinates = contiguous_coordinates_box(coords, cell, [selection]) + new_coordinates = contiguous_coordinates_box( + coords, [selection], bring_to_centre=True + ) else: - new_coordinates = contiguous_coordinates_box(coords, cell, selection) + new_coordinates = contiguous_coordinates_box( + coords, selection, bring_to_centre=True + ) return centre_of_mass(new_coordinates, masses) @@ -77,10 +80,7 @@ def com_trajectory( for timestep in range(len(trajectory)): frac_coordinates = np.matmul(coords_vs_time[timestep], rcells[timestep]) - trajectory[timestep] = com_single_frame( - frac_coordinates, cells[timestep], masses, selection - ) - + trajectory[timestep] = com_single_frame(frac_coordinates, masses, selection) trajectory = remove_jumps(trajectory) if not box_coordinates: diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py index 9e603ac969..f34c2f21f0 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Configuration.py @@ -116,12 +116,13 @@ def contiguous_coordinates_real( def contiguous_coordinates_box( - coords: np.ndarray, - cell: np.ndarray, + frac_coords: np.ndarray, indices: List[Tuple[int]], bring_to_centre: bool = False, ): - """_summary_ + """Translates atoms by a lattice vector. Returns a FRACTIONAL coordinate array + in which atoms in each segment are separated from the first atom + by less than half the simulation box length. Parameters ---------- @@ -142,7 +143,7 @@ def contiguous_coordinates_box( array of atom coordinates with the translations applied """ - contiguous_coords = coords.copy() + contiguous_coords = frac_coords.copy() for tupleidxs in indices: @@ -151,16 +152,14 @@ def contiguous_coordinates_box( idxs = list(tupleidxs) if bring_to_centre: - centre = np.mean(coords[idxs], axis=0) - sdx = coords[idxs] - centre + centre = np.mean(frac_coords[idxs], axis=0) + sdx = frac_coords[idxs] - centre sdx -= np.round(sdx) - newx = coords[idxs] + sdx - contiguous_coords[idxs] = np.matmul(newx, cell) + contiguous_coords[idxs] = frac_coords[idxs] + sdx else: - sdx = coords[idxs[1:]] - coords[idxs[0]] + sdx = frac_coords[idxs[1:]] - frac_coords[idxs[0]] sdx -= np.round(sdx) - newx = coords[idxs[0]] + sdx - contiguous_coords[idxs[1:]] = np.matmul(newx, cell) + contiguous_coords[idxs[1:]] = frac_coords[idxs[0]] + sdx return contiguous_coords @@ -597,7 +596,6 @@ def contiguous_configuration( contiguous_coords = contiguous_coordinates_box( self._variables["coordinates"], - self.unit_cell.direct, indices_grouped, bring_to_centre, ) diff --git a/MDANSE/Tests/UnitTests/test_trajectory.py b/MDANSE/Tests/UnitTests/test_trajectory.py index e3f09ca196..b5025e56e9 100644 --- a/MDANSE/Tests/UnitTests/test_trajectory.py +++ b/MDANSE/Tests/UnitTests/test_trajectory.py @@ -165,5 +165,6 @@ def test_read_com_trajectory(self): com_trajectory = t.read_com_trajectory( list(range(self._chemical_system.total_number_of_atoms)), 0, 1, 1 ) + print(com_trajectory) self.assertTrue(np.allclose(com_trajectory, [[3.5, 3.5, 3.5]], rtol=1.0e-6)) t.close() From cab8301860573027609abe176c1fbf1f11895dfd Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 29 Jan 2025 09:41:27 +0000 Subject: [PATCH 78/82] Change a configuration test result --- .../UnitTests/TrajectoryEditor/test_editor.py | 36 ++++++++++--------- MDANSE/Tests/UnitTests/test_configuration.py | 6 ++-- 2 files changed, 23 insertions(+), 19 deletions(-) diff --git a/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py b/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py index b10997fccc..186e728182 100644 --- a/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py +++ b/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py @@ -21,22 +21,26 @@ def test_jumps_removed_correctly(): - input_coords = np.array([ - [0.8,0.2,0.3], - [0.88, 0.22, 0.33], - [0.97, 0.2, 0.3], - [0.05, 0.22, 0.31], - [0.03, 0.2, 0.3], - [0.99, 0.22, 0.32] - ]) - expected_coords = np.array([ - [0.8,0.2,0.3], - [0.88, 0.22, 0.33], - [0.97, 0.2, 0.3], - [1.05, 0.22, 0.31], - [1.03, 0.2, 0.3], - [0.99, 0.22, 0.32] - ]) + input_coords = np.array( + [ + [0.8, 0.2, 0.3], + [0.88, 0.22, 0.33], + [0.97, 0.2, 0.3], + [0.05, 0.22, 0.31], + [0.03, 0.2, 0.3], + [0.99, 0.22, 0.32], + ] + ) + expected_coords = np.array( + [ + [0.8, 0.2, 0.3], + [0.88, 0.22, 0.33], + [0.97, 0.2, 0.3], + [1.05, 0.22, 0.31], + [1.03, 0.2, 0.3], + [0.99, 0.22, 0.32], + ] + ) corrected_coords = remove_jumps(input_coords) assert np.allclose(corrected_coords, expected_coords) diff --git a/MDANSE/Tests/UnitTests/test_configuration.py b/MDANSE/Tests/UnitTests/test_configuration.py index 24a578b121..bd39310c4d 100644 --- a/MDANSE/Tests/UnitTests/test_configuration.py +++ b/MDANSE/Tests/UnitTests/test_configuration.py @@ -336,9 +336,9 @@ def test_contiguous_configuration(self): np.allclose( [ [0.1, 0.1, 0.1], - [0.8, 1.1, -1.6], - [-0.9, -0.8, 1.2], - [-1.9, 0.8, 0.4], + [0.3, 0.2, 0.4], + [-0.3, -0.1, -0.3], + [-0.1, 0.5, -0.1], ], contiguous_conf["coordinates"], ), From 2699ec4fefc6c4e0b4aa175d7a8e887fbae5f108 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 29 Jan 2025 13:32:33 +0000 Subject: [PATCH 79/82] Clean up centre of mass trajectory --- .../GroupingLevelConfigurator.py | 22 ++++-- .../Framework/Jobs/AngularCorrelation.py | 4 +- .../CentreOfMassTrajectory.py | 72 ------------------- .../MolecularDynamics/MockTrajectory.py | 14 ++-- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 14 ++-- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 23 +++--- 6 files changed, 38 insertions(+), 111 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py index 8031e85cfc..a9144d5a0d 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py @@ -93,12 +93,20 @@ def configure(self, value): names.append(f"{mol_name}_mol{mol_number+1}") masses.append([mass_lookup[x] for x in cluster]) elif value == "group": - for group_name in chemical_system._labels.keys(): - for cluster in enumerate(chemical_system._labels[group_name]): - indices.append(cluster) - elements.append([chemical_system.atom_list[x] for x in cluster]) - names.append(f"{group_name}") - masses.append([mass_lookup[x] for x in cluster]) + for group_name, group_indices in chemical_system._labels.items(): + residue = set(group_indices) + counter = 1 + for clustername, clusterlist in chemical_system._clusters.items(): + for cluster in clusterlist: + molecule = set(cluster) + if molecule.issubset(residue) or residue.issubset(molecule): + indices.append(list(molecule.intersection(residue))) + elements.append( + [chemical_system.atom_list[x] for x in cluster] + ) + names.append(f"{group_name}_num{counter}_in_{clustername}") + masses.append([mass_lookup[x] for x in cluster]) + counter += 1 atomSelectionConfig["indices"] = indices atomSelectionConfig["elements"] = elements @@ -109,6 +117,8 @@ def configure(self, value): self["level"] = value self["group_indices"] = list(range(len(names))) + if atomSelectionConfig["selection_length"] == 0: + self.error_status = "This option resulted in nothing being selected in the current trajectory" @staticmethod def find_parent(atom, level): diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py b/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py index 4c880df826..3ca179ecc1 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py @@ -19,7 +19,7 @@ import numpy as np from scipy.signal import correlate -from MDANSE.MolecularDynamics.CentreOfMassTrajectory import centre_of_mass +from MDANSE.Mathematics.Geometry import center_of_mass from MDANSE.Framework.Jobs.IJob import IJob @@ -172,7 +172,7 @@ def run_step(self, index): frame_index ) coordinates = configuration.contiguous_configuration().coordinates - centre_coordinates = centre_of_mass(coordinates[molecule], masses) + centre_coordinates = center_of_mass(coordinates[molecule], masses) at1_traj[i] = centre_coordinates at2_traj[i] = coordinates[molecule[0]] diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py index 64151472b8..13bf9e6d37 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py @@ -14,79 +14,7 @@ # along with this program. If not, see . # -from typing import List import numpy as np -from MDANSE.MolecularDynamics.Configuration import ( - contiguous_coordinates_box, - remove_jumps, -) - -def centre_of_mass(coords: np.ndarray, masses: np.ndarray) -> np.ndarray: - scaled_positions = coords * masses.reshape((len(coords), 1)) - return scaled_positions.mean(axis=0) / masses.mean() - - -def com_single_frame( - coords: np.ndarray, - masses: List[float], - selection: List[int] = None, -) -> np.ndarray: - """Calculates the centre of mass of a single trajectory frame. - Assumes that the input coordinates are FRACTIONAL. - - Parameters - ---------- - coords : np.ndarray - Atom coordinates - cell : np.ndarray - 3x3 unit cell array - rcell : np.ndarray - 3x3 reciprocal cell array - masses : List[float] - array of atom masses - clusters : List[List[int]] - groups of atoms to be made contiguous - selection : List[int] - list of atoms to include in the centre of mass - box_coordinates : bool, optional - use fractional input coordinates, by default False - """ - try: - len(selection[0]) - except TypeError: - new_coordinates = contiguous_coordinates_box( - coords, [selection], bring_to_centre=True - ) - else: - new_coordinates = contiguous_coordinates_box( - coords, selection, bring_to_centre=True - ) - return centre_of_mass(new_coordinates, masses) - - -def com_trajectory( - coords_vs_time: np.ndarray, - cells: np.ndarray, - rcells: np.ndarray, - masses: List[float], - selection=None, - box_coordinates=False, -): - - trajectory = np.empty((coords_vs_time.shape[0], 3), dtype=np.float64) - - for timestep in range(len(trajectory)): - frac_coordinates = np.matmul(coords_vs_time[timestep], rcells[timestep]) - trajectory[timestep] = com_single_frame(frac_coordinates, masses, selection) - trajectory = remove_jumps(trajectory) - - if not box_coordinates: - for timestep in range(len(trajectory)): - trajectory[timestep] = np.matmul( - trajectory[timestep : timestep + 1], cells[timestep] - ) - - return trajectory diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index 943c4c7c45..30030f7fb7 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -21,13 +21,14 @@ import numpy as np from MDANSE.Chemistry import ATOMS_DATABASE +from MDANSE.Mathematics.Geometry import center_of_mass from MDANSE.Framework.Units import measure from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem -from MDANSE.MolecularDynamics.CentreOfMassTrajectory import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, _Configuration, + contiguous_coordinates_real ) from MDANSE.MolecularDynamics.TrajectoryUtils import atomic_trajectory from MDANSE.MolecularDynamics.UnitCell import UnitCell @@ -376,15 +377,10 @@ def read_com_trajectory( inverse_cells = np.array( [self.unit_cell(fnum).inverse for fnum in range(first, last, step)] ) + temp_coords = contiguous_coordinates_real(coords, direct_cells, inverse_cells, [list(range(len(coords)))], bring_to_centre=True) + com_coords = np.vstack([center_of_mass(temp_coords[tstep], masses) for tstep in range(len(temp_coords))]) - com_traj = com_trajectory( - coords, - direct_cells, - inverse_cells, - masses, - indices, - box_coordinates=box_coordinates, - ) + com_traj = atomic_trajectory(com_coords, direct_cells, inverse_cells) else: com_traj = np.sum( diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index 6d11f7f446..fd2fee401d 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -22,12 +22,13 @@ from MDANSE.MLogging import LOG from MDANSE.Framework.Units import measure +from MDANSE.Mathematics.Geometry import center_of_mass from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem -from MDANSE.MolecularDynamics.CentreOfMassTrajectory import com_trajectory from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, + contiguous_coordinates_real ) from MDANSE.MolecularDynamics.TrajectoryUtils import ( atomic_trajectory, @@ -373,15 +374,10 @@ def read_com_trajectory( inverse_cells = np.array( [self.unit_cell(nf).inverse for nf in range(first, last, step)] ) + temp_coords = contiguous_coordinates_real(coords, direct_cells, inverse_cells, [list(range(len(coords)))], bring_to_centre=True) + com_coords = np.vstack([center_of_mass(temp_coords[tstep], masses) for tstep in range(len(temp_coords))]) - com_traj = com_trajectory( - coords, - direct_cells, - inverse_cells, - np.array(masses), - atom_indices, - box_coordinates=box_coordinates, - ) + com_traj = atomic_trajectory(com_coords, direct_cells, inverse_cells) else: com_traj = np.sum( diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 59dad2ec66..45a41c1866 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -23,10 +23,11 @@ from MDANSE.MLogging import LOG from MDANSE.Chemistry import ATOMS_DATABASE from MDANSE.Chemistry.ChemicalSystem import ChemicalSystem -from MDANSE.MolecularDynamics.CentreOfMassTrajectory import com_trajectory +from MDANSE.Mathematics.Geometry import center_of_mass from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, + contiguous_coordinates_real ) from MDANSE.MolecularDynamics.TrajectoryUtils import ( atomic_trajectory, @@ -274,25 +275,21 @@ def read_com_trajectory( for at in self.chemical_system.atom_list ] ) + masses = [masses[index] for index in atom_indices] grp = self._h5_file["/configuration"] - coords = grp["coordinates"][first:last:step, :, :].astype(np.float64) + coords = grp["coordinates"][first:last:step, atom_indices, :].astype(np.float64) if coords.ndim == 2: coords = coords[np.newaxis, :, :] if self._unit_cells is not None: - direct_cells = np.array([uc.direct for uc in self._unit_cells]) - inverse_cells = np.array([uc.inverse for uc in self._unit_cells]) - - com_traj = com_trajectory( - coords, - direct_cells, - inverse_cells, - np.array(masses), - atom_indices, - box_coordinates=box_coordinates, - ) + direct_cells = np.array([uc.direct for uc in self._unit_cells[first:last:step]]) + inverse_cells = np.array([uc.inverse for uc in self._unit_cells[first:last:step]]) + temp_coords = contiguous_coordinates_real(coords, direct_cells, inverse_cells, [list(range(len(coords)))], bring_to_centre=True) + com_coords = np.vstack([center_of_mass(temp_coords[tstep], masses) for tstep in range(len(temp_coords))]) + + com_traj = atomic_trajectory(com_coords, direct_cells, inverse_cells) else: com_traj = np.sum( From 4863da773b47444a2d1335547d01402438806473 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 29 Jan 2025 13:32:47 +0000 Subject: [PATCH 80/82] Remove unused files --- .../CentreOfMassTrajectory.py | 20 ------------------- 1 file changed, 20 deletions(-) delete mode 100644 MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py deleted file mode 100644 index 13bf9e6d37..0000000000 --- a/MDANSE/Src/MDANSE/MolecularDynamics/CentreOfMassTrajectory.py +++ /dev/null @@ -1,20 +0,0 @@ -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - - -import numpy as np - - From fde578b077d8fe29652d4a7001ec9a64f2ccd88b Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 29 Jan 2025 13:43:40 +0000 Subject: [PATCH 81/82] Apply black --- .../MolecularDynamics/MockTrajectory.py | 17 ++++++++++--- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 17 ++++++++++--- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 25 +++++++++++++++---- 3 files changed, 48 insertions(+), 11 deletions(-) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py index 30030f7fb7..91c8185939 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/MockTrajectory.py @@ -28,7 +28,7 @@ PeriodicRealConfiguration, RealConfiguration, _Configuration, - contiguous_coordinates_real + contiguous_coordinates_real, ) from MDANSE.MolecularDynamics.TrajectoryUtils import atomic_trajectory from MDANSE.MolecularDynamics.UnitCell import UnitCell @@ -377,8 +377,19 @@ def read_com_trajectory( inverse_cells = np.array( [self.unit_cell(fnum).inverse for fnum in range(first, last, step)] ) - temp_coords = contiguous_coordinates_real(coords, direct_cells, inverse_cells, [list(range(len(coords)))], bring_to_centre=True) - com_coords = np.vstack([center_of_mass(temp_coords[tstep], masses) for tstep in range(len(temp_coords))]) + temp_coords = contiguous_coordinates_real( + coords, + direct_cells, + inverse_cells, + [list(range(len(coords)))], + bring_to_centre=True, + ) + com_coords = np.vstack( + [ + center_of_mass(temp_coords[tstep], masses) + for tstep in range(len(temp_coords)) + ] + ) com_traj = atomic_trajectory(com_coords, direct_cells, inverse_cells) diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index fd2fee401d..520ca2e333 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -28,7 +28,7 @@ from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, - contiguous_coordinates_real + contiguous_coordinates_real, ) from MDANSE.MolecularDynamics.TrajectoryUtils import ( atomic_trajectory, @@ -374,8 +374,19 @@ def read_com_trajectory( inverse_cells = np.array( [self.unit_cell(nf).inverse for nf in range(first, last, step)] ) - temp_coords = contiguous_coordinates_real(coords, direct_cells, inverse_cells, [list(range(len(coords)))], bring_to_centre=True) - com_coords = np.vstack([center_of_mass(temp_coords[tstep], masses) for tstep in range(len(temp_coords))]) + temp_coords = contiguous_coordinates_real( + coords, + direct_cells, + inverse_cells, + [list(range(len(coords)))], + bring_to_centre=True, + ) + com_coords = np.vstack( + [ + center_of_mass(temp_coords[tstep], masses) + for tstep in range(len(temp_coords)) + ] + ) com_traj = atomic_trajectory(com_coords, direct_cells, inverse_cells) diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 45a41c1866..9c34de75e6 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -27,7 +27,7 @@ from MDANSE.MolecularDynamics.Configuration import ( PeriodicRealConfiguration, RealConfiguration, - contiguous_coordinates_real + contiguous_coordinates_real, ) from MDANSE.MolecularDynamics.TrajectoryUtils import ( atomic_trajectory, @@ -284,10 +284,25 @@ def read_com_trajectory( coords = coords[np.newaxis, :, :] if self._unit_cells is not None: - direct_cells = np.array([uc.direct for uc in self._unit_cells[first:last:step]]) - inverse_cells = np.array([uc.inverse for uc in self._unit_cells[first:last:step]]) - temp_coords = contiguous_coordinates_real(coords, direct_cells, inverse_cells, [list(range(len(coords)))], bring_to_centre=True) - com_coords = np.vstack([center_of_mass(temp_coords[tstep], masses) for tstep in range(len(temp_coords))]) + direct_cells = np.array( + [uc.direct for uc in self._unit_cells[first:last:step]] + ) + inverse_cells = np.array( + [uc.inverse for uc in self._unit_cells[first:last:step]] + ) + temp_coords = contiguous_coordinates_real( + coords, + direct_cells, + inverse_cells, + [list(range(len(coords)))], + bring_to_centre=True, + ) + com_coords = np.vstack( + [ + center_of_mass(temp_coords[tstep], masses) + for tstep in range(len(temp_coords)) + ] + ) com_traj = atomic_trajectory(com_coords, direct_cells, inverse_cells) From 2cf32471056ba775c5849dd2ad704cf1cd4a401a Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Wed, 29 Jan 2025 18:40:44 +0000 Subject: [PATCH 82/82] Fix the handling of H5MD trajectories --- .../Src/MDANSE/Trajectory/H5MDTrajectory.py | 25 ++++++++++++++----- .../Src/MDANSE/Trajectory/MdanseTrajectory.py | 6 ++--- 2 files changed, 22 insertions(+), 9 deletions(-) diff --git a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py index 520ca2e333..2684e54bfe 100644 --- a/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/H5MDTrajectory.py @@ -87,12 +87,12 @@ def file_is_right(self, filename): result = True try: temp = h5py.File(filename) - except: + except FileNotFoundError: result = False else: try: temp["h5md"] - except: + except KeyError: result = False return result @@ -338,20 +338,33 @@ def read_com_trajectory( if last is None: last = len(self) + if len(atom_indices) == 1: + return self.read_atomic_trajectory( + atom_indices[0], + first=first, + last=last, + step=step, + box_coordinates=box_coordinates, + ) + atoms = self.chemical_system.atom_list try: - masses = self._h5_file["/particles/all/mass/value"][:].astype(np.float64) + masses = self._h5_file["/particles/all/mass/value"][atom_indices].astype( + np.float64 + ) except KeyError: try: - masses = self._h5_file["/particles/all/mass"][:].astype(np.float64) + masses = self._h5_file["/particles/all/mass"][atom_indices].astype( + np.float64 + ) except KeyError: masses = np.array( [ ATOMS_DATABASE.get_atom_property(at, "atomic_weight") for at in atoms ] - ) + )[atom_indices] grp = self._h5_file["/particles/all/position/value"] try: pos_unit = self._h5_file["/particles/all/position/value"].attrs["unit"] @@ -362,7 +375,7 @@ def read_com_trajectory( pos_unit = "ang" conv_factor = measure(1.0, pos_unit).toval("nm") - coords = grp[first:last:step, :, :].astype(np.float64) * conv_factor + coords = grp[first:last:step, atom_indices, :].astype(np.float64) * conv_factor if coords.ndim == 2: coords = coords[np.newaxis, :, :] diff --git a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py index 9c34de75e6..eab9d9dd8e 100644 --- a/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py +++ b/MDANSE/Src/MDANSE/Trajectory/MdanseTrajectory.py @@ -74,9 +74,9 @@ def file_is_right(self, filename): os.path.splitext(os.path.basename(filename))[0] ) temp_cs.load(file_object) - except Exception as ex: - LOG.error( - f"Loading the ChemicalSystem from {filename} failed: {ex}, {traceback.format_exc()}" + except Exception: + LOG.warning( + f"Could not load ChemicalSystem from {filename}. MDANSE will try to read it as H5MD next." ) result = False file_object.close()

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ztXX#Ru@VvOAR;2h79?;L;C{eZfKd@M!hiZ~`0w>3g5E#?0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izzz<-0lfBLt0oF7)+VdWiG-u){p@BSO+0h}WQAOHaf zKmY;|fB*y_009U<00Izz00bZa0SG|gUlAZC+D-IVR^8u$b;Lw0e>F!;{LdfO|IWMn z-*V@l_5Y}$<>n&#XOY=--F> z`yau7mna|r0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZafqz$l{{grJ BM_K>? diff --git a/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py b/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py index 42b6e5edd6..55d2d47911 100644 --- a/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py +++ b/MDANSE/Tests/UnitTests/TrajectoryEditor/test_editor.py @@ -167,7 +167,7 @@ def test_editor_transmute(): def test_editor_set_charges(): temp_name = tempfile.mktemp() parameters = {} - parameters["output_files"] = (temp_name, 64, "gzip", "INFO") + parameters["output_files"] = (temp_name, 64, 128, "gzip", "INFO") parameters["trajectory"] = short_traj parameters["atom_charges"] = ( '{"0": 1.2, "1": 1.2, "2": 1.2, "3": 1.2, "4": 1.2, "5": 1.2, "6": -0.5, "7": -0.5, "8": -0.5, "9": -0.5, "10": -0.5, "11": -0.5, "12": -0.5, "13": -0.5, "14": -0.5, "15": -0.5, "16": -0.5, "17": -0.5, "18": -0.5, "19": -0.5}' @@ -194,7 +194,7 @@ def test_editor_set_charges(): def test_editor_find_molecules(): temp_name = tempfile.mktemp() parameters = {} - parameters["output_files"] = (temp_name, 64, "gzip", "INFO") + parameters["output_files"] = (temp_name, 64, 128, "gzip", "INFO") parameters["trajectory"] = short_traj parameters["molecule_tolerance"] = [True, 0.25] parameters["frames"] = (0, 501, 1) From 92fc4e95e92291a708d82cba3ad651ee842e5340 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Fri, 29 Nov 2024 10:24:47 +0000 Subject: [PATCH 29/82] Remove mic_fast_calc from Extensions --- MDANSE/Extensions/mic_fast_calc.pyx | 193 - MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py | 16 +- MDANSE/Src/MDANSE/Chemistry/Databases.py | 282 - MDANSE/Src/MDANSE/Chemistry/__init__.py | 14 - MDANSE/Src/MDANSE/Chemistry/molecules.json | 43 - MDANSE/Src/MDANSE/Chemistry/nucleotides.json | 3655 ------------- MDANSE/Src/MDANSE/Chemistry/residues.json | 4636 ----------------- .../MDANSE/Chemistry/residues_alt_names.json | 4 - .../Configurators/FieldFileConfigurator.py | 5 +- .../TrajectoryVariableConfigurator.py | 2 +- .../Configurators/XTDFileConfigurator.py | 5 +- .../Src/MDANSE/Framework/Converters/LAMMPS.py | 12 +- .../MDANSE/Framework/Converters/MDAnalysis.py | 6 +- .../Framework/Jobs/AngularCorrelation.py | 1 - .../Jobs/CenterOfMassesTrajectory.py | 34 +- .../Framework/Jobs/CroppedTrajectory.py | 2 +- .../MDANSE/Framework/Jobs/DensityProfile.py | 4 +- .../Jobs/GlobalMotionFilteredTrajectory.py | 2 - .../MDANSE/Framework/Jobs/TrajectoryEditor.py | 3 +- .../Framework/Jobs/UnfoldedTrajectory.py | 2 +- MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py | 69 +- MDANSE/Src/MDANSE/IO/MinimalPDBReader.py | 13 - .../MDANSE/MolecularDynamics/Trajectory.py | 2 +- .../UnitTests/AtomSelector/test_selector.py | 8 + .../AtomTransmutation/test_transmutation.py | 41 +- MDANSE/Tests/UnitTests/Data/2vb1.mdt | Bin 2406787 -> 3635763 bytes .../UnitTests/molecules/test_chemistry.py | 6 +- MDANSE/Tests/UnitTests/test_databases.py | 363 -- MDANSE/Tests/UnitTests/test_pdb_reader.py | 10 - MDANSE/setup.py | 16 - .../MolecularViewer/readers/i_reader.py | 35 +- .../Tests/UnitTests/test_hdf5wrapper.py | 5 +- 32 files changed, 174 insertions(+), 9315 deletions(-) delete mode 100644 MDANSE/Extensions/mic_fast_calc.pyx delete mode 100644 MDANSE/Src/MDANSE/Chemistry/molecules.json delete mode 100644 MDANSE/Src/MDANSE/Chemistry/nucleotides.json delete mode 100644 MDANSE/Src/MDANSE/Chemistry/residues.json delete mode 100644 MDANSE/Src/MDANSE/Chemistry/residues_alt_names.json diff --git a/MDANSE/Extensions/mic_fast_calc.pyx b/MDANSE/Extensions/mic_fast_calc.pyx deleted file mode 100644 index 3a1555074e..0000000000 --- a/MDANSE/Extensions/mic_fast_calc.pyx +++ /dev/null @@ -1,193 +0,0 @@ - -# This file is part of MDANSE. -# -# MDANSE is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -cimport numpy as np -import numpy as np -from numpy cimport ndarray - -from libcpp.vector cimport vector -from libcpp.pair cimport pair -from libcpp cimport bool - -ctypedef pair[ int, vector[int] ] equiv_t -ctypedef vector[double] point - -cdef inline bool exclude_from_bounded_3Dbox(double x, - double y, - double z, - double Xmin, - double Xmax, - double Ymin, - double Ymax, - double Zmin, - double Zmax, - double border): - return not ((Xmin-border <=x) and (x <= Xmax+border) and (Ymin-border <= y) and (y <= Ymax+border) and (Zmin-border <= z) and (z <= Zmax+border)) - -cdef inline bool exclude_from_bounded_2Dbox(double x, - double y, - double Xmin, - double Xmax, - double Ymin, - double Ymax, - double border): - return not ((Xmin-border <=x) and (x <= Xmax+border) and (Ymin-border <= y) and (y <= Ymax+border)) - - - -def mic_generator_2D(double[:,:] pts not None, double border, double[:] box_param): - - cdef int i, m, new_id, nb_init_points, nb_final_points - cdef double x, y, Xmin, Xmax, Ymin, Ymax, j, k, n0, n1 - cdef vector[equiv_t] equivalence - cdef vector[point] new_points - cdef equiv_t e - cdef point n - cdef double lol[3] - cdef ndarray[np.float64_t, ndim = 2] res - - nb_init_points = pts.shape[0] - - Xmax = box_param[0] - Ymax = box_param[1] - Xmin = 0 - Ymin = 0 - - lol[0] = -1 - lol[1] = 0 - lol[2] = 1 - - for i in range(nb_init_points): - x = pts[i,0] - y = pts[i,1] - for j in lol[0:3]: - for k in lol[0:3]: - if j == 0 and k == 0: - continue - n0 = x+j*(Xmax-Xmin) - n1 = y+k*(Ymax-Ymin) - - if exclude_from_bounded_2Dbox(n0, n1, Xmin, Xmax, Ymin, Ymax, border): - continue - n = point() - n.push_back(n0) - n.push_back(n1) - new_points.push_back(n) - new_id = new_points.size() + nb_init_points - for m in range(equivalence.size()): - if equivalence[m].first == i: - equivalence[m].second.push_back(new_id) - continue - e = equiv_t() - e.first=i - e.second.push_back(new_id) - equivalence.push_back(e) - d = {} - for i in range(equivalence.size()): - d[equivalence[i].first] = equivalence[i].second - - nb_final_points = pts.shape[0] + new_points.size() - - res = np.zeros((nb_init_points + new_points.size() ,2), dtype = np.float64) - - for i in range(nb_init_points): - res[i,0] = pts[i,0] - res[i,1] = pts[i,1] - - for i in range(new_points.size()): - j = i + nb_init_points - res[j,0] = new_points[i][0] - res[j,1] = new_points[i][1] - - - return res, d - - - -def mic_generator_3D(double[:,:] pts not None, double border, double[:] box_param): - - cdef int i, j_int, m, new_id, nb_init_points - cdef double x, y, z, Xmin, Xmax, Ymin, Ymax, Zmin, Zmax, j, k, l, n0, n1, n2 - cdef vector[equiv_t] equivalence - cdef vector[point] new_points - cdef equiv_t e - cdef point n - cdef double lol[3] - cdef ndarray[np.float64_t, ndim = 2] res - - nb_init_points = pts.shape[0] - - Xmax = box_param[0] - Ymax = box_param[1] - Zmax = box_param[2] - Xmin = 0 - Ymin = 0 - Zmin = 0 - - lol[0] = -1 - lol[1] = 0 - lol[2] = 1 - - for i in range(nb_init_points): - x = pts[i,0] - y = pts[i,1] - z = pts[i,2] - for j in lol[0:3]: - for k in lol[0:3]: - for l in lol[0:3]: - if j == 0 and k == 0 and l == 0: - continue - n0 = x+j*(Xmax-Xmin) - n1 = y+k*(Ymax-Ymin) - n2 = z+l*(Zmax-Zmin) - - if exclude_from_bounded_3Dbox(n0, n1, n2, Xmin, Xmax, Ymin, Ymax, Zmin, Zmax, border): - continue - n = point() - n.push_back(n0) - n.push_back(n1) - n.push_back(n2) - new_points.push_back(n) - new_id = new_points.size() + nb_init_points - for m in range(equivalence.size()): - if equivalence[m].first == i: - equivalence[m].second.push_back(new_id) - continue - e = equiv_t() - e.first=i - e.second.push_back(new_id) - equivalence.push_back(e) - - d = {} - for i in range(equivalence.size()): - d[equivalence[i].first] = equivalence[i].second - - res = np.zeros((nb_init_points + new_points.size() ,3), dtype = np.float64) - - for i in range(nb_init_points): - res[i,0] = pts[i,0] - res[i,1] = pts[i,1] - res[i,2] = pts[i,2] - - for i in range(new_points.size()): - j = i + nb_init_points - j_int = int(j) - res[j_int,0] = new_points[i][0] - res[j_int,1] = new_points[i][1] - res[j_int,2] = new_points[i][2] - - return res, d diff --git a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py index 0387a4f2bc..ed941989b7 100644 --- a/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py +++ b/MDANSE/Src/MDANSE/Chemistry/ChemicalSystem.py @@ -53,6 +53,7 @@ def __init__(self, name: str = "", trajectory=None): self._total_number_of_atoms = 0 self._atom_types = [] + self._atom_names = None self._atom_indices = [] self._labels = {} # arbitrary tag attached to atoms (e.g. residue name) @@ -170,7 +171,7 @@ def name_list(self) -> list[str]: def atom_property(self, property: str) -> list[Any]: """List of a specific property, for all atoms in the system""" lookup = {} - for atom in self._unique_elements: + for atom in self.atom_list: lookup[atom] = self._database.get_atom_property(atom, property) return [lookup[atom] for atom in self.atom_list] @@ -262,6 +263,14 @@ def serialize(self, h5_file: h5py.File) -> None: import sys sys.exit(1) + if self._atom_names is not None: + try: + grp.create_dataset("atom_names", data=self._atom_names, dtype=string_dt) + except TypeError: + print(f"Bad array: {self._atom_names}") + import sys + + sys.exit(1) grp.create_dataset("atom_indices", data=self._atom_indices) grp.create_dataset("bonds", data=np.array(self._bonds)) @@ -287,7 +296,10 @@ def load(self, trajectory_filename: str): self._name = grp.attrs["name"] atom_types = [binary.decode("utf-8") for binary in grp["atom_types"][:]] - self.initialise_atoms(atom_types) + atom_names = None + if "atom_names" in grp.keys(): + atom_names = [binary.decode("utf-8") for binary in grp["atom_names"][:]] + self.initialise_atoms(atom_types, atom_names) old_indices = [int(tag) for tag in grp["atom_indices"][:]] if not np.allclose(old_indices, self._atom_indices): LOG.error("Atoms got re-indexed on loading the trajectory") diff --git a/MDANSE/Src/MDANSE/Chemistry/Databases.py b/MDANSE/Src/MDANSE/Chemistry/Databases.py index 50b9258cb2..41c5ef9d16 100644 --- a/MDANSE/Src/MDANSE/Chemistry/Databases.py +++ b/MDANSE/Src/MDANSE/Chemistry/Databases.py @@ -630,288 +630,6 @@ def get_property_dict(self, symbol: str) -> Dict[str, Any]: } -class MoleculesDatabaseError(Error): - """This class handles the exceptions related to MoleculesDatabase""" - - pass - - -class MoleculesDatabase(_Database): - _DEFAULT_DATABASE = os.path.join(os.path.dirname(__file__), "molecules.json") - - # The user path - _USER_DATABASE = os.path.join(PLATFORM.application_directory(), "molecules.json") - - def __getitem__(self, item: str): - """ - Return an entry of the database. - - :param item: the item to get from the database - :type item: str or tuple - """ - - if item in self._residue_map: - return copy.deepcopy(self._data[self._residue_map[item]]) - else: - raise MoleculesDatabaseError( - "The molecule {} is not registered in the database.".format(item) - ) - - def _load(self, user_database: str = None, default_database: str = None) -> None: - """ - Load the molecule database. This method should never be called elsewhere than __init__ or unit testing. - - :param user_database: The path to the user-defined database. The default path is used by default. - :type user_database: str or None - - :param default_database: The path to the default MDANSE molecule database. The default path is used by default. - :type default_database: str or None - """ - super()._load(user_database, default_database) - self._build_residue_map() - - def add_molecule(self, molecule: str) -> None: - """ - Add a new molecule in the molecule database. The data for this molecule will be empty (not completely, its entry - will consist of an empty list 'alternatives' and empty dict 'atoms') and will not be saved until the - :meth: `save()` method is called. If the atom already exists, an exception is raised. - - :param molecule: the name of the molecule to add - :type molecule: str - """ - - if molecule in self._data: - raise MoleculesDatabaseError( - "The element {} is already stored in the database".format(molecule) - ) - - self._data[molecule] = {"alternatives": [], "atoms": {}} - self._residue_map[molecule] = molecule - - @property - def molecules(self) -> list[str]: - """ - Returns the names of all molecules in the database. - - :return: the name of the molecule stored in the database - :rtype: list - """ - - return list(self._data.keys()) - - @property - def n_molecules(self) -> int: - """ - Return the number of molecules stored in the molecule database. - - :return: the number of molecules stored in the molecule database - :rtype: int - """ - - return len(self._data) - - -class NucleotidesDatabaseError(Error): - """This class handles the exceptions related to NucleotidesDatabase""" - - pass - - -class NucleotidesDatabase(_Database): - _DEFAULT_DATABASE = os.path.join(os.path.dirname(__file__), "nucleotides.json") - - # The user path - _USER_DATABASE = os.path.join(PLATFORM.application_directory(), "nucleotides.json") - - def __getitem__( - self, item: str - ) -> dict[str, Union[bool, list[str], dict[str, Union[bool, list[str], str]]]]: - """ - Return an entry of the database. - - :param item: the item to get from the database - :type item: str or tuple - """ - - if item in self._residue_map: - return copy.deepcopy(self._data[self._residue_map[item]]) - else: - raise NucleotidesDatabaseError( - "The nucleotide {} is not registered in the database.".format(item) - ) - - def _load(self, user_database: str = None, default_database: str = None) -> None: - """ - Load the nucleotide database. This method should never be called elsewhere than __init__ or unit testing. - - :param user_database: The path to the user-defined database. The default path is used by default. - :type user_database: str or None - - :param default_database: The path to the default MDANSE nucleotide database. The default path is used by default. - :type default_database: str or None - """ - super()._load(user_database, default_database) - self._build_residue_map() - - def add_nucleotide( - self, - nucleotide: str, - is_5ter_terminus: bool = False, - is_3ter_terminus: bool = False, - ) -> None: - """ - Add a new nucleotide in the nucleotide database. The data for this nucleotide will be empty (not completely, - its entry will consist of an empty list 'alternatives', an empty dict 'atoms', and two boolean values determined - by the parameters) and will not be saved until the :meth: `save()` method is called. If the atom already exists, - an exception is raised. - - :param nucleotide: the name of the nucleotide to add - :type nucleotide: str - - :param is_5ter_terminus: boolean value representing whether this nucleotide acts as a 5' terminus - :type is_5ter_terminus: bool - - :param is_3ter_terminus: boolean value representing whether this nucleotide acts as a 3' terminus - :type is_3ter_terminus: bool - """ - - if nucleotide in self._residue_map: - raise NucleotidesDatabaseError( - "The nucleotide {} is already stored in the database".format(nucleotide) - ) - - self._data[nucleotide] = { - "alternatives": [], - "atoms": {}, - "is_5ter_terminus": is_5ter_terminus, - "is_3ter_terminus": is_3ter_terminus, - } - - self._residue_map[nucleotide] = nucleotide - - @property - def nucleotides(self) -> list[str]: - """ - Returns the names of all nucleotides in the database. - - :return: the name of the nucleotides stored in the database - :rtype: list - """ - - return list(self._data.keys()) - - @property - def n_nucleotides(self) -> int: - """ - Return the number of nucleotides stored in the nucleotides database. - - :return: the number of nucleotides stored in the nucleotides database - :rtype: int - """ - - return len(self._data) - - -class ResiduesDatabaseError(Error): - """This class handles the exceptions related to ResiduesDatabase""" - - pass - - -class ResiduesDatabase(_Database): - _DEFAULT_DATABASE = os.path.join(os.path.dirname(__file__), "residues.json") - - # The user path - _USER_DATABASE = os.path.join(PLATFORM.application_directory(), "residues.json") - - def __getitem__( - self, item: str - ) -> dict[str, Union[bool, list[str], dict[str, dict[str, Union[str, list[str]]]]]]: - """ - Return an entry of the database. - - :param item: the item to get from the database - :type item: str or tuple - """ - - if item in self._residue_map: - return copy.deepcopy(self._data[self._residue_map[item]]) - else: - raise ResiduesDatabaseError( - "The residue {} is not registered in the database.".format(item) - ) - - def _load(self, user_database: str = None, default_database: str = None) -> None: - """ - Load the residue database. This method should never be called elsewhere than __init__ or unit testing. - - :param user_database: The path to the user-defined database. The default path is used by default. - :type user_database: str or None - - :param default_database: The path to the default MDANSE residue database. The default path is used by default. - :type default_database: str or None - """ - super()._load(user_database, default_database) - self._build_residue_map() - - def add_residue( - self, residue: str, is_c_terminus: bool = False, is_n_terminus: bool = False - ) -> None: - """ - Add a new residue to the residue database. The data for this residue will be empty (not completely, its entry - will consist of an empty list 'alternatives', an empty dict 'atoms', and two booleans determined by the - arguments) and will not be saved until the :meth: `save()` method is called. If the residue already exists, an - exception is raised. - - :param residue: the name of the residue to add - :type residue: str - - :param is_c_terminus: boolean representation of whether this residue is the C-terminus of proteins. False by - default. - :type is_c_terminus: bool - - :param is_n_terminus: boolean representation of whether this residue is the N-terminus of proteins. False by - default. - :type is_n_terminus: bool - """ - - if residue in self._residue_map: - raise ResiduesDatabaseError( - "The element {} is already stored in the database".format(residue) - ) - - self._data[residue] = { - "alternatives": [], - "atoms": {}, - "is_n_terminus": is_n_terminus, - "is_c_terminus": is_c_terminus, - } - - self._residue_map[residue] = residue - - @property - def residues(self) -> list[str]: - """ - Returns the names of all residues in the database. - - :return: the names of all residues in the database. - :rtype: list - """ - - return list(self._data.keys()) - - @property - def n_residues(self) -> int: - """ - Return the number of residues stored in the residues database. - - :return: the number of residues stored in the residues database - :rtype: int - """ - - return len(self._data) - - if __name__ == "__main__": from MDANSE.Chemistry import ATOMS_DATABASE diff --git a/MDANSE/Src/MDANSE/Chemistry/__init__.py b/MDANSE/Src/MDANSE/Chemistry/__init__.py index fc4e9ef8e0..de19f487be 100644 --- a/MDANSE/Src/MDANSE/Chemistry/__init__.py +++ b/MDANSE/Src/MDANSE/Chemistry/__init__.py @@ -13,23 +13,9 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # -import os -import json from MDANSE.Chemistry.Databases import ( AtomsDatabase, - MoleculesDatabase, - NucleotidesDatabase, - ResiduesDatabase, ) ATOMS_DATABASE = AtomsDatabase() - -MOLECULES_DATABASE = MoleculesDatabase() - -RESIDUES_DATABASE = ResiduesDatabase() - -NUCLEOTIDES_DATABASE = NucleotidesDatabase() - -with open(os.path.join(os.path.dirname(__file__), "residues_alt_names.json"), "r") as f: - RESIDUE_ALT_NAMES = json.load(f) diff --git a/MDANSE/Src/MDANSE/Chemistry/molecules.json b/MDANSE/Src/MDANSE/Chemistry/molecules.json deleted file mode 100644 index 9628e7f694..0000000000 --- a/MDANSE/Src/MDANSE/Chemistry/molecules.json +++ /dev/null @@ -1,43 +0,0 @@ -{ - "WAT": { - "alternatives": [ - "H2O", - "water", - "TIP3" - ], - "atoms": { - "OW": { - "symbol": "O", - "alternatives": [ - "O", - "OH2" - ], - "groups": [], - "bonds": [ - "HW1", - "HW2" - ] - }, - "HW2": { - "symbol": "H", - "alternatives": [ - "H2" - ], - "groups": [], - "bonds": [ - "OW" - ] - }, - "HW1": { - "symbol": "H", - "alternatives": [ - "H1" - ], - "groups": [], - "bonds": [ - "OW" - ] - } - } - } -} \ No newline at end of file diff --git a/MDANSE/Src/MDANSE/Chemistry/nucleotides.json b/MDANSE/Src/MDANSE/Chemistry/nucleotides.json deleted file mode 100644 index 95abcc94c8..0000000000 --- a/MDANSE/Src/MDANSE/Chemistry/nucleotides.json +++ /dev/null @@ -1,3655 +0,0 @@ -{ - "A": { - "is_3ter_terminus": false, - "atoms": { - "OP1": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "P" - ] - }, - "OP2": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "P" - ] - }, - "C3'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "C4'", - "H3'", - "O3'" - ] - }, - "C1'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "H1'", - "N9", - "O4'" - ] - }, - "C5'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C4'", - "H5'", - "H5''", - "O5'" - ] - }, - "H2'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'" - ] - }, - "H5'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C5'" - ] - }, - "H3'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C3'" - ] - }, - "O4'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'", - "C3'" - ] - }, - "C8": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "H8", - "N7", - "N9" - ] - }, - "C2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N1", - "N3", - "H2" - ] - }, - "H1'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'" - ] - }, - "C6": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "N1", - "N6" - ] - }, - "C5": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C4", - "C6", - "N7" - ] - }, - "C4": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "N3", - "N9" - ] - }, - "H5''": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C5'" - ] - }, - "HO2'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "O2'" - ] - }, - "N9": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C1'", - "C4", - "C8" - ] - }, - "C4'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C3'", - "C5'", - "H4'", - "O4'" - ] - }, - "C2'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'", - "C3'", - "H2'", - "O2'" - ] - }, - "O2'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "HO2'" - ] - }, - "N1": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C2", - "C6" - ] - }, - "N3": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C2", - "C4" - ] - }, - "N6": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C6", - "H61", - "H62" - ] - }, - "N7": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "C8" - ] - }, - "H4'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C4'" - ] - }, - "H8": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C8" - ] - }, - "P": { - "symbol": "P", - "alternatives": [], - "groups": [ - "phopshate" - ], - "bonds": [ - "O5'", - "OP1", - "OP2", - "-R" - ] - }, - "H2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C2" - ] - }, - "O5'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "C5'", - "P" - ] - }, - "H61": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N6" - ] - }, - "H62": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N6" - ] - }, - "O3'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "C3'", - "+R" - ] - } - }, - "alternatives": [ - "RA" - ], - "is_5ter_terminus": false - }, - "C": { - "is_3ter_terminus": false, - "atoms": { - "H5''": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C5'" - ] - }, - "OP1": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "P" - ] - }, - "OP2": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "P" - ] - }, - "H6": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C6" - ] - }, - "C3'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "C4'", - "H3'", - "O3'" - ] - }, - "O3'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "C3'", - "+R" - ] - }, - "C1'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "H1'", - "N1", - "O4'" - ] - }, - "HO2'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "O2'" - ] - }, - "C5'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C4'", - "H5'", - "H5''", - "O5'" - ] - }, - "P": { - "symbol": "P", - "alternatives": [], - "groups": [ - "phopshate" - ], - "bonds": [ - "O5'", - "OP1", - "OP2", - "-R" - ] - }, - "C4'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C3'", - "C5'", - "H4'", - "O4'" - ] - }, - "C2'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'", - "C3'", - "H2'", - "O2'" - ] - }, - "O2'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "HO2'" - ] - }, - "N1": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C1'", - "C2", - "C6" - ] - }, - "H2'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'" - ] - }, - "N3": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C2", - "C4" - ] - }, - "N4": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C4", - "H41", - "H42" - ] - }, - "O2": { - "symbol": "O", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C2" - ] - }, - "H1'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'" - ] - }, - "H4'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C4'" - ] - }, - "H5'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C5'" - ] - }, - "H3'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C3'" - ] - }, - "O5'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "C5'", - "P" - ] - }, - "O4'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'", - "C3'" - ] - }, - "H5": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5" - ] - }, - "H41": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N4" - ] - }, - "C2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N1", - "N3", - "O2" - ] - }, - "H42": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N4" - ] - }, - "C6": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "H6", - "N1" - ] - }, - "C5": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C4", - "C6", - "H5" - ] - }, - "C4": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "N3", - "N4" - ] - } - }, - "alternatives": [ - "RC" - ], - "is_5ter_terminus": false - }, - "G": { - "is_3ter_terminus": false, - "atoms": { - "OP1": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "P" - ] - }, - "OP2": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "P" - ] - }, - "C3'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "C4'", - "H3'", - "O3'" - ] - }, - "H21": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N2" - ] - }, - "H22": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N2" - ] - }, - "C5'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C4'", - "H5'", - "H5''", - "O5'" - ] - }, - "O6": { - "symbol": "O", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C6" - ] - }, - "H2'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'" - ] - }, - "H5'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C5'" - ] - }, - "H3'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C3'" - ] - }, - "O4'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'", - "C3'" - ] - }, - "C8": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "H8", - "N7", - "N9" - ] - }, - "C2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N1", - "N2", - "N3" - ] - }, - "H1'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'" - ] - }, - "C6": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "N1", - "O6" - ] - }, - "C5": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C4", - "C6", - "N7" - ] - }, - "C4": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "N3", - "N9" - ] - }, - "H5''": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C5'" - ] - }, - "HO2'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "O2'" - ] - }, - "C1'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "H1'", - "N9", - "O4'" - ] - }, - "N9": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C1'", - "C4", - "C8" - ] - }, - "C4'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C3'", - "C5'", - "H4'", - "O4'" - ] - }, - "C2'": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C1'", - "C3'", - "H2'", - "O2'" - ] - }, - "O2'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C2'", - "HO2'" - ] - }, - "N1": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C2", - "C6", - "H1" - ] - }, - "N2": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C2", - "H21", - "H22" - ] - }, - "N3": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C2", - "C4" - ] - }, - "N7": { - "symbol": "N", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "C8" - ] - }, - "H4'": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sugar" - ], - "bonds": [ - "C4'" - ] - }, - "H8": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C8" - ] - }, - "P": { - "symbol": "P", - "alternatives": [], - "groups": [ - "phopshate" - ], - "bonds": [ - "O5'", - "OP1", - "OP2", - "-R" - ] - }, - "H1": { - "symbol": "H", - "alternatives": [], - 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"groups": [ - "phosphate" - ], - "bonds": [ - "C5'", - "P" - ] - }, - "C6": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "H6", - "N1" - ] - }, - "H3": { - "symbol": "H", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "N3" - ] - }, - "C4": { - "symbol": "C", - "alternatives": [], - "groups": [ - "base" - ], - "bonds": [ - "C5", - "N3", - "O4" - ] - }, - "O3'": { - "symbol": "O", - "alternatives": [], - "groups": [ - "phosphate" - ], - "bonds": [ - "C3'", - "+R" - ] - } - }, - "alternatives": [ - "RT" - ], - "is_5ter_terminus": false - } -} \ No newline at end of file diff --git a/MDANSE/Src/MDANSE/Chemistry/residues.json b/MDANSE/Src/MDANSE/Chemistry/residues.json deleted file mode 100644 index e8912644d7..0000000000 --- a/MDANSE/Src/MDANSE/Chemistry/residues.json +++ /dev/null @@ -1,4636 +0,0 @@ -{ - "HIP": { - "is_n_terminus": false, - "atoms": { - "C": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "O", - "+R" - ] - }, - "CE1": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "ND1", - "NE2", - "HE1" - ] - }, - "CB": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CA", - "CG", - "HB2", - "HB3" - ] - }, - "CA": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "C", - "CB", - "HA", - "N" - ] - }, - "CG": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB", - "CD2", - "ND1" - ] - }, - "O": { - "symbol": "O", - "alternatives": [ - "OT1" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "C" - ] - }, - "N": { - "symbol": "N", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "H", - "-R" - ] - }, - "CD2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG", - "HD2", - "NE2" - ] - }, - "HA": { - 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"alternatives": [ - "OT1" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "C" - ] - }, - "N": { - "symbol": "N", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "H", - "-R" - ] - }, - "CD2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG", - "HD2", - "NE2" - ] - }, - "HA": { - "symbol": "H", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "CA" - ] - }, - "HD2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD2" - ] - }, - "HE1": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CE1" - ] - }, - "HE2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "NE2" - ] - }, - "H": { - "symbol": "H", - "alternatives": [ - "HN" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "N" - ] - }, - "ND1": { - "symbol": "N", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CE1", - "CG" - ] - }, - "NE2": { - "symbol": "N", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD2", - "CE1", - "HE2" - ] - }, - "HB3": { - "symbol": "H", - "alternatives": [ - "HB1" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - }, - "HB2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - } - }, - "alternatives": [ - "HSE" - ], - "is_c_terminus": false - }, - "ARG": { - "is_n_terminus": false, - "atoms": { - "2HH2": { - "symbol": "H", - "alternatives": [ - "HH22" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "NH2" - ] - }, - "C": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "O", - "+R" - ] - }, - "2HH1": { - "symbol": "H", - "alternatives": [ - "HH12" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "NH1" - ] - }, - "N": { - "symbol": "N", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "H", - "-R" - ] - }, - "H": { - "symbol": "H", - "alternatives": [ - "HN" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "N" - ] - }, - "CA": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "C", - "CB", - "HA", - "N" - ] - }, - "CG": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB", - "CD", - "HG2", - "HG3" - ] - }, - "O": { - "symbol": "O", - "alternatives": [ - "OT1" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "C" - ] - }, - "HG3": { - "symbol": "H", - "alternatives": [ - "HG1" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG" - ] - }, - "CZ": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "NE", - "NH1", - "NH2" - ] - }, - "NH1": { - "symbol": "N", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "1HH1", - "2HH1" - ] - }, - "NH2": { - "symbol": "N", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "1HH2", - "2HH2" - ] - }, - "HA": { - "symbol": "H", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "CA" - ] - }, - "HE": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "NE" - ] - }, - "HD3": { - "symbol": "H", - "alternatives": [ - "HD1" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD" - ] - }, - "HD2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD" - ] - }, - "HG2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG" - ] - }, - "NE": { - "symbol": "N", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD", - "CZ", - "HE" - ] - }, - "CD": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB", - "NE", - "HD2", - "HD3" - ] - }, - "HB3": { - "symbol": "H", - "alternatives": [ - "HB1" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - }, - "CB": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CA", - "CG", - "HB2", - "HB3" - ] - }, - "1HH2": { - "symbol": "H", - "alternatives": [ - "HH21" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "NH2" - ] - }, - "1HH1": { - "symbol": "H", - "alternatives": [ - "HH11" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "NH1" - ] - }, - "HB2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - } - }, - "alternatives": [], - "is_c_terminus": false - }, - "VAL": { - "is_n_terminus": false, - "atoms": { - "C": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "O", - "+R" - ] - }, - "H": { - "symbol": "H", - "alternatives": [ - "HN" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "N" - ] - }, - "CA": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "C", - "CB", - "HA", - "N" - ] - }, - "O": { - "symbol": "O", - "alternatives": [ - "OT1" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "C" - ] - }, - "N": { - "symbol": "N", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "H", - "-R" - ] - }, - "CG1": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB", - "1HG1", - "2HG1", - "3HG1" - ] - }, - "HB": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - }, - "HA": { - "symbol": "H", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "CA" - ] - }, - "2HG2": { - "symbol": "H", - "alternatives": [ - "HG22" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG2" - ] - }, - "2HG1": { - "symbol": "H", - "alternatives": [ - "HG12" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG1" - ] - }, - "CG2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB", - "1HG2", - "2HG2", - "3HG2" - ] - }, - "3HG1": { - "symbol": "H", - "alternatives": [ - "HG13" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG1" - ] - }, - "3HG2": { - "symbol": "H", - "alternatives": [ - "HG23" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG2" - ] - }, - "1HG2": { - "symbol": "H", - "alternatives": [ - "HG21" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG2" - ] - }, - "1HG1": { - "symbol": "H", - "alternatives": [ - "HG11" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG1" - ] - }, - "CB": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CA", - "CG1", - "CG2", - "HB" - ] - } - }, - "alternatives": [], - "is_c_terminus": false - }, - "ASN": { - "is_n_terminus": false, - "atoms": { - "C": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "O", - "+R" - ] - }, - "HA": { - "symbol": "H", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "CA" - ] - }, - "1HD2": { - "symbol": "H", - "alternatives": [ - "HD21" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "ND2" - ] - }, - "CA": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "C", - "CB", - "HA", - "N" - ] - }, - "CG": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB", - "ND2", - "OD1" - ] - }, - "O": { - "symbol": "O", - "alternatives": [ - "OT1" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "C" - ] - }, - "2HD2": { - "symbol": "H", - "alternatives": [ - "HD22" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "ND2" - ] - }, - "N": { - "symbol": "N", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "H", - "-R" - ] - }, - "HB3": { - "symbol": "H", - "alternatives": [ - "HB1" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - }, - "H": { - "symbol": "H", - "alternatives": [ - "HN" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "N" - ] - }, - "OD1": { - "symbol": "O", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG" - ] - }, - "ND2": { - "symbol": "N", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG", - "1HD2", - "2HD2" - ] - }, - "CB": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CA", - "CG", - "HB2", - "HB3" - ] - }, - "HB2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - } - }, - "alternatives": [], - "is_c_terminus": false - }, - "TYR": { - "is_n_terminus": false, - "atoms": { - "C": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "O", - "+R" - ] - }, - "CE1": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD1", - "CZ", - "HE1" - ] - }, - "CB": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CA", - "CG", - "HB2", - "HB3" - ] - }, - "CA": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "C", - "CB", - "HA", - "N" - ] - }, - "CG": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB", - "CD1", - "CD2" - ] - }, - "O": { - "symbol": "O", - "alternatives": [ - "OT1" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "C" - ] - }, - "N": { - "symbol": "N", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "H", - "-R" - ] - }, - "CZ": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CE1", - "CE2", - "OH" - ] - }, - "HH": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "OH" - ] - }, - "CD1": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CE1", - "CG", - "HD1" - ] - }, - "CD2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CE2", - "CG", - "HD2" - ] - }, - "HA": { - "symbol": "H", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "CA" - ] - }, - "HE1": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CE1" - ] - }, - "HD1": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD1" - ] - }, - "HE2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CE2" - ] - }, - "OH": { - "symbol": "O", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CZ", - "HH" - ] - }, - "CE2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD2", - "CZ", - "HE2" - ] - }, - "HD2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD2" - ] - }, - "H": { - "symbol": "H", - "alternatives": [ - "HN" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "N" - ] - }, - "HB3": { - "symbol": "H", - "alternatives": [ - "HB1" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - }, - "HB2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - } - }, - "alternatives": [], - "is_c_terminus": false - }, - "LEU": { - "is_n_terminus": false, - "atoms": { - "C": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "O", - "+R" - ] - }, - "1HD2": { - "symbol": "H", - "alternatives": [ - "HD21" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD2" - ] - }, - "1HD1": { - "symbol": "H", - "alternatives": [ - "HD11" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD1" - ] - }, - "CG": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB", - "CD1", - "CD2", - "HG" - ] - }, - "O": { - "symbol": "O", - "alternatives": [ - "OT1" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "C" - ] - }, - "N": { - "symbol": "N", - "alternatives": [], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "CA", - "H", - "-R" - ] - }, - "3HD1": { - "symbol": "H", - "alternatives": [ - "HD13" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD1" - ] - }, - "3HD2": { - "symbol": "H", - "alternatives": [ - "HD23" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD2" - ] - }, - "CD1": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG", - "1HD1", - "2HD1", - "3HD1" - ] - }, - "CD2": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG", - "1HD2", - "2HD2", - "3HD2" - ] - }, - "HA": { - "symbol": "H", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "CA" - ] - }, - "HG": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CG" - ] - }, - "2HD2": { - "symbol": "H", - "alternatives": [ - "HD22" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD2" - ] - }, - "2HD1": { - "symbol": "H", - "alternatives": [ - "HD12" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CD1" - ] - }, - "H": { - "symbol": "H", - "alternatives": [ - "HN" - ], - "groups": [ - "backbone", - "peptide" - ], - "bonds": [ - "N" - ] - }, - "CB": { - "symbol": "C", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CA", - "CG", - "HB2", - "HB3" - ] - }, - "CA": { - "symbol": "C", - "alternatives": [], - "groups": [ - "backbone" - ], - "bonds": [ - "C", - "CB", - "HA", - "N" - ] - }, - "HB3": { - "symbol": "H", - "alternatives": [ - "HB1" - ], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - }, - "HB2": { - "symbol": "H", - "alternatives": [], - "groups": [ - "sidechain" - ], - "bonds": [ - "CB" - ] - } - }, - "alternatives": [], - "is_c_terminus": false - } -} \ No newline at end of file diff --git a/MDANSE/Src/MDANSE/Chemistry/residues_alt_names.json b/MDANSE/Src/MDANSE/Chemistry/residues_alt_names.json deleted file mode 100644 index e9a7bdda80..0000000000 --- a/MDANSE/Src/MDANSE/Chemistry/residues_alt_names.json +++ /dev/null @@ -1,4 +0,0 @@ -{ - "HIS": ["HID", "HIE", "HIP"], - "CYS": ["CYS", "CYX"] -} \ No newline at end of file diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py index ea7f4ea89e..f071e32153 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/FieldFileConfigurator.py @@ -140,7 +140,7 @@ def get_atom_charges(self) -> np.ndarray: def build_chemical_system(self, chemical_system, aliases): element_list = [] - bonds = [] + name_list = [] for db_name, nMolecules, atomic_contents, masses, _ in self["molecules"]: # Loops over the number of molecules of the current type. @@ -153,4 +153,5 @@ def build_chemical_system(self, chemical_system, aliases): aliases, name, molecule=db_name, mass=mass ) element_list.append(element) - chemical_system.initialise_atoms(element_list) + name_list.append(name) + chemical_system.initialise_atoms(element_list, name_list) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/TrajectoryVariableConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/TrajectoryVariableConfigurator.py index 74b283da44..78f17da577 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/TrajectoryVariableConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/TrajectoryVariableConfigurator.py @@ -40,7 +40,7 @@ def configure(self, value): trajConfig = self._configurable[self._dependencies["trajectory"]] - if not value in trajConfig["instance"].chemical_system.configuration: + if value not in trajConfig["instance"].configuration(): self.error_status = f"{value} is not registered as a trajectory variable." return diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py index 6c1ab1e982..87316a1947 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/XTDFileConfigurator.py @@ -151,12 +151,13 @@ def build_chemical_system(self, aliases): coordinates = np.empty((self._nAtoms, 3), dtype=np.float64) element_list = [atom["element"] for atom in self._atoms.values()] - unique_labels = set([atom["atom_name"] for atom in self._atoms.values()]) + name_list = [atom["atom_name"] for atom in self._atoms.values()] + unique_labels = set(name_list) label_dict = {label: [] for label in unique_labels} for temp_index, atom in enumerate(self._atoms.values()): label_dict[atom["atom_name"]].append(temp_index) - self._chemical_system.initialise_atoms(element_list) + self._chemical_system.initialise_atoms(element_list, name_list) self._chemical_system.add_bonds(self._bonds) self._chemical_system.add_labels(label_dict) diff --git a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py index 017e0a2784..f6ad5faeec 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py @@ -201,6 +201,7 @@ def parse_first_step(self, aliases, config): self._rankToName = {} element_list = [] + name_list = [] self._itemsPosition["ATOMS"] = [comp + 1, comp + self._nAtoms + 1] for i in range(self._nAtoms): @@ -229,8 +230,9 @@ def parse_first_step(self, aliases, config): self._rankToName[temp_index - 1] = name element = get_element_from_mapping(aliases, label, mass=mass) element_list.append(element) + name_list.append(str(ty + 1)) - chemical_system.initialise_atoms(element_list) + chemical_system.initialise_atoms(element_list, name_list) if config["n_bonds"] is not None: bonds = [] @@ -455,6 +457,7 @@ def parse_first_step(self, aliases, config): self._rankToName = {} element_list = [] + name_list = [] chemical_system = ChemicalSystem() for i in range(self._nAtoms): @@ -465,7 +468,8 @@ def parse_first_step(self, aliases, config): name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx) self._rankToName[idx] = name element_list.append(get_element_from_mapping(aliases, label, mass=mass)) - chemical_system.initialise_atoms(element_list) + name_list.append(str(ty + 1)) + chemical_system.initialise_atoms(element_list, name_list) if config["n_bonds"] is not None: bonds = [] @@ -563,6 +567,7 @@ def parse_first_step(self, aliases, config): self._rankToName = {} chemical_system = ChemicalSystem() element_list = [] + name_list = [] for i in range(self._nAtoms): idx = i @@ -572,7 +577,8 @@ def parse_first_step(self, aliases, config): name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx) self._rankToName[idx] = name element_list.append(get_element_from_mapping(aliases, label, mass=mass)) - chemical_system.initialise_atoms(element_list) + name_list.append(str(ty + 1)) + chemical_system.initialise_atoms(element_list, name_list) if config["n_bonds"] is not None: bonds = [] diff --git a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py index 711e430f99..25bafbad38 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/MDAnalysis.py @@ -123,6 +123,7 @@ def initialize(self): self._chemical_system = ChemicalSystem() element_list = [] + name_list = [] label_dict = {} for at_number, at in enumerate(self.u.atoms): @@ -157,7 +158,10 @@ def initialize(self): name = getattr(at, arg) break element_list.append(element) - self._chemical_system.initialise_atoms(element_list) + name_list.append(name) + if None in name_list: + name_list = None + self._chemical_system.initialise_atoms(element_list, name_list) self._chemical_system.add_labels(label_dict) kwargs = { diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py b/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py index f14a33066b..995e0dda68 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/AngularCorrelation.py @@ -166,7 +166,6 @@ def run_step(self, index): frame_index ) contiguous_configuration = configuration.contiguous_configuration() - chemical_system.configuration = contiguous_configuration at1_traj[i] = molecule.centre_of_mass(contiguous_configuration) at2_traj[i] = reference_atom.centre_of_mass(contiguous_configuration) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py index 17cf36853c..fc2feab8af 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CenterOfMassesTrajectory.py @@ -15,6 +15,7 @@ # import collections +from typing import Dict import numpy as np @@ -25,7 +26,27 @@ PeriodicRealConfiguration, RealConfiguration, ) -from MDANSE.MolecularDynamics.Trajectory import TrajectoryWriter +from MDANSE.MolecularDynamics.Trajectory import Trajectory, TrajectoryWriter + + +def create_average_atom(atom_dictionary: Dict[str, int], database: Trajectory): + all_properties = database.properties_in_database() + values = {} + for property in all_properties: + temp = [] + total = 0 + for element_name in atom_dictionary.keys(): + temp.append(database.get_atom_property(element_name, property)) + for n, counts in atom_dictionary.values(): + try: + float(temp[n]) + except TypeError: + total = temp[n] + except ValueError: + total = temp[n] + else: + total += counts * temp[n] + values[property] = total class CenterOfMassesTrajectory(IJob): @@ -91,6 +112,7 @@ def initialize(self): if index not in used_up_atoms: new_element_list.append(chemical_system.atom_list[index]) self._used_up_atoms = used_up_atoms + new_chemical_system.initialise_atoms(new_element_list) # The output trajectory is opened for writing. self._output_trajectory = TrajectoryWriter( @@ -129,17 +151,17 @@ def run_step(self, index): for cluster in chemical_system._clusters[cluster_name]: masses = [ atom_database.get_atom_property( - chemical_system.atom_list[index], "atomic_weight" + chemical_system.atom_list[cluster_index], "atomic_weight" ) - for index in cluster + for cluster_index in cluster ] com_coords[mol_index] = center_of_mass( conf.coordinates[cluster], masses ) mol_index += 1 - for index in chemical_system._atom_indices: - if index not in self._used_up_atoms: - com_coords[mol_index] = conf.coordinates[index] + for atom_index in chemical_system._atom_indices: + if atom_index not in self._used_up_atoms: + com_coords[mol_index] = conf.coordinates[atom_index] mol_index += 1 if conf.is_periodic: diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py index e93a56e684..71f9b11b09 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py @@ -74,7 +74,7 @@ def initialize(self): self.configuration["output_files"]["file"], self.configuration["trajectory"]["instance"].chemical_system, self.numberOfSteps, - self._selectedAtoms, + self._selected_indices, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], compression=self.configuration["output_files"]["compression"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py b/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py index 9ddfcdc1b0..5dae1d5302 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DensityProfile.py @@ -96,9 +96,7 @@ def initialize(self): axis_index = self.configuration["axis"]["index"] - first_conf = self.configuration["trajectory"][ - "instance" - ].chemical_system.configuration + first_conf = self.configuration["trajectory"]["instance"].configuration() try: axis = first_conf.unit_cell.direct[axis_index, :] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py index 2d868d5467..579b3834ed 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py @@ -136,8 +136,6 @@ def run_step(self, index): trajectory.chemical_system, coords, **variables ) - trajectory.chemical_system.configuration = current_configuration - # Case of the first frame. if frameIndex == self.configuration["frames"]["first"]: # A a linear transformation that shifts the center of mass of the reference atoms to the coordinate origin diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py index ae6e2a61bb..049da95593 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/TrajectoryEditor.py @@ -118,9 +118,10 @@ def initialize(self): for num in numbers: temp_copy[num] = element self._selectedAtoms = [temp_copy[ind] for ind in indices] + name_list = [self._input_chemical_system.name_list[ind] for ind in indices] new_chemical_system = ChemicalSystem("Edited system") - new_chemical_system.initialise_atoms(self._selectedAtoms) + new_chemical_system.initialise_atoms(self._selectedAtoms, name_list) if self.configuration["molecule_tolerance"]["use_it"]: tolerance = self.configuration["molecule_tolerance"]["value"] conn = Connectivity(trajectory=self._input_trajectory, selection=indices) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py index d40a73d1c0..845188cd9e 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/UnfoldedTrajectory.py @@ -77,7 +77,7 @@ def initialize(self): self.configuration["output_files"]["file"], self.configuration["trajectory"]["instance"].chemical_system, self.numberOfSteps, - self._selectedAtoms, + self._selection_indices, positions_dtype=self.configuration["output_files"]["dtype"], chunking_limit=self.configuration["output_files"]["chunk_size"], compression=self.configuration["output_files"]["compression"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py index 5840fb49ad..d32c106d1a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/Voronoi.py @@ -21,6 +21,7 @@ from scipy.spatial import Voronoi as scipyVoronoi from scipy.spatial import Delaunay as scipyDelaunay +from MDANSE.MolecularDynamics.UnitCell import UnitCell from MDANSE.Extensions import mic_fast_calc from MDANSE.Framework.Jobs.IJob import IJob @@ -36,6 +37,61 @@ class VoronoiError(Exception): pass +def pad_coordinates( + coords: np.ndarray, unit_cell: "UnitCell", thickness: float +) -> np.ndarray: + """Repeats coordinates in copies of the unit cell, and removes + the atoms that are now within the specified distance from the cell wall. + The returned coordinate array contains all the original atoms, + and additionally the atoms from the copies within the thickness + from the original cell walls. + + Parameters + ---------- + coords : np.ndarray + Array of all the atoms in the unit cell + unit_cell : UnitCell + an instance of the UnitCell class, defining the simulation box + thickness : float + thickness of the outer layer to be included + + Returns + ------- + np.ndarray + Array of atom coordinates, together with their copies + + Raises + ------ + VoronoiError + Any error that may indicate that a Voronoi job failed + """ + if abs(thickness) < 1e-6: + return coords + vectors = ( + unit_cell.a_vector, + unit_cell.b_vector, + unit_cell.c_vector, + ) + fractional_lengths = [np.linalg.norm(vector) / thickness for vector in vectors] + for axis in range(3): + extra_arrays = [] + cutoff_max = 1 + fractional_lengths[axis] + cutoff_min = -fractional_lengths[axis] + for shift in [-1, 1]: + offset = vectors[axis] * shift + new_points = coords + offset.reshape((3, 1)) + frac_points = np.matmul(new_points, unit_cell.inverse) + if shift > 0: + new_points = new_points[np.where(frac_points[:, axis] < cutoff_max)] + else: + new_points = new_points[np.where(frac_points[:, axis] > cutoff_min)] + if len(new_points) > 0: + extra_arrays.append(new_points) + if len(extra_arrays) > 0: + coords = np.vstack([coords] + extra_arrays) + return coords + + class Voronoi(IJob): """ Computes the volume of each Voronoi cell and corresponding 'neighbourhood' statistics for 3d systems. @@ -97,9 +153,7 @@ def initialize(self): # Will store neighbourhood histogram for voronoi regions. self.neighbourhood_hist = {} - first_conf = self.configuration["trajectory"][ - "instance" - ].chemical_system.configuration + first_conf = self.configuration["trajectory"]["instance"].configuration() try: cell = first_conf.unit_cell.direct @@ -126,16 +180,19 @@ def run_step(self, index): frameIndex = self.configuration["frames"]["value"][index] conf = self.configuration["trajectory"]["instance"].configuration(frameIndex) + unit_cell = conf._unit_cell if self.configuration["pbc"]["value"]: - conf, _ = mic_fast_calc.mic_generator_3D( + coords = pad_coordinates( conf["coordinates"], + unit_cell, self.configuration["pbc_border_size"]["value"], - self.cell_param, ) + else: + coords = conf["coordinates"] # Computing Voronoi Diagram ... - Voronoi = scipyVoronoi(conf) + Voronoi = scipyVoronoi(coords) vertices_coords = Voronoi.vertices # Option qhull v p # Extracting valid Voronoi regions ... diff --git a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py index 68d9a9d03d..81019aab63 100644 --- a/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py +++ b/MDANSE/Src/MDANSE/IO/MinimalPDBReader.py @@ -129,7 +129,6 @@ def build_chemical_system(self, atom_lines: List[str]): posy_slice = atom_line_slice("pos_y") posz_slice = atom_line_slice("pos_z") residue_slice = atom_line_slice("residue_name") - pos_scaling = measure(1.0, "ang").toval("nm") element_list = [] name_list = [] @@ -182,15 +181,3 @@ def build_chemical_system(self, atom_lines: List[str]): name_list.append(atom_name.strip()) self._chemical_system.initialise_atoms(element_list, name_list) self._chemical_system.add_labels(label_dict) - - coordinates = np.array(coordinates) - coordinates *= pos_scaling - - if self._unit_cell is None: - self._chemical_system.configuration = RealConfiguration( - self._chemical_system, coordinates - ) - else: - self._chemical_system.configuration = PeriodicRealConfiguration( - self._chemical_system, coordinates, UnitCell(self._unit_cell) - ) diff --git a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py index b401fd86d1..8b2d11b1e5 100644 --- a/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py +++ b/MDANSE/Src/MDANSE/MolecularDynamics/Trajectory.py @@ -121,7 +121,7 @@ def coordinates(self, frame): return self._trajectory.coordinates(frame) - def configuration(self, frame): + def configuration(self, frame: int = 0): """Build and return a configuration at a given frame. :param frame: the frame diff --git a/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py b/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py index bf54ec8dd8..3bcf3c97ee 100644 --- a/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py +++ b/MDANSE/Tests/UnitTests/AtomSelector/test_selector.py @@ -299,7 +299,10 @@ def test_selector_returns_false_with_incorrect_json_setting_2(protein_trajectory ) +@pytest.mark.xfail(reason="see docstring") def test_selector_with_atom_fullname(protein_trajectory): + """For the moment, full names of atoms are not implemented + in the ChemicalSystem.""" selector = Selector(protein_trajectory) selector.update_settings( { @@ -311,7 +314,12 @@ def test_selector_with_atom_fullname(protein_trajectory): assert len(atm_idxs) == 2 +@pytest.mark.xfail(reason="see docstring") def test_selector_with_atom_name(protein_trajectory): + """At the moment the oxygen in water has the same + atom name as the oxygen in the protein. + We will have to decide if this is acceptable. + """ selector = Selector(protein_trajectory) selector.update_settings( { diff --git a/MDANSE/Tests/UnitTests/AtomTransmutation/test_transmutation.py b/MDANSE/Tests/UnitTests/AtomTransmutation/test_transmutation.py index 8317bb4b71..cb0ee78868 100644 --- a/MDANSE/Tests/UnitTests/AtomTransmutation/test_transmutation.py +++ b/MDANSE/Tests/UnitTests/AtomTransmutation/test_transmutation.py @@ -1,33 +1,32 @@ import os import pytest -from MDANSE.IO.MinimalPDBReader import MinimalPDBReader as PDBReader +from MDANSE.Framework.InputData.HDFTrajectoryInputData import HDFTrajectoryInputData from MDANSE.Framework.Configurators.AtomTransmutationConfigurator import AtomTransmuter -pbd_2vb1 = os.path.join( - os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.pdb" +traj_2vb1 = os.path.join( + os.path.dirname(os.path.realpath(__file__)), "..", "Data", "2vb1.mdt" ) @pytest.fixture(scope="module") -def protein_chemical_system(): - reader = PDBReader(pbd_2vb1) - protein_chemical_system = reader.build_chemical_system() - return protein_chemical_system +def protein_trajectory(): + protein_trajectory = HDFTrajectoryInputData(traj_2vb1) + return protein_trajectory.trajectory def test_atom_transmutation_returns_empty_dictionary_when_no_transmutations_are_made( - protein_chemical_system, + protein_trajectory, ): - atm_transmuter = AtomTransmuter(protein_chemical_system) + atm_transmuter = AtomTransmuter(protein_trajectory) mapping = atm_transmuter.get_setting() assert mapping == {} def test_atom_transmutation_return_dict_with_transmutations_with_incorrect_element_raises_exception( - protein_chemical_system, + protein_trajectory, ): - atm_transmuter = AtomTransmuter(protein_chemical_system) + atm_transmuter = AtomTransmuter(protein_trajectory) with pytest.raises(ValueError): atm_transmuter.apply_transmutation( {"all": False, "element": {"S": True}}, "CCC" @@ -35,9 +34,9 @@ def test_atom_transmutation_return_dict_with_transmutations_with_incorrect_eleme def test_atom_transmutation_return_dict_with_transmutations_with_s_element_transmutation( - protein_chemical_system, + protein_trajectory, ): - atm_transmuter = AtomTransmuter(protein_chemical_system) + atm_transmuter = AtomTransmuter(protein_trajectory) atm_transmuter.apply_transmutation({"all": False, "element": {"S": True}}, "C") mapping = atm_transmuter.get_setting() assert mapping == { @@ -55,9 +54,9 @@ def test_atom_transmutation_return_dict_with_transmutations_with_s_element_trans def test_atom_transmutation_return_dict_with_transmutations_with_s_element_transmutation_and_index_98_transmutation_0( - protein_chemical_system, + protein_trajectory, ): - atm_transmuter = AtomTransmuter(protein_chemical_system) + atm_transmuter = AtomTransmuter(protein_trajectory) atm_transmuter.apply_transmutation({"all": False, "element": {"S": True}}, "C") atm_transmuter.apply_transmutation({"all": False, "index": {98: True}}, "N") mapping = atm_transmuter.get_setting() @@ -76,9 +75,9 @@ def test_atom_transmutation_return_dict_with_transmutations_with_s_element_trans def test_atom_transmutation_return_dict_with_transmutations_with_s_element_transmutation_and_index_98_transmutation_1( - protein_chemical_system, + protein_trajectory, ): - atm_transmuter = AtomTransmuter(protein_chemical_system) + atm_transmuter = AtomTransmuter(protein_trajectory) atm_transmuter.apply_transmutation({"all": False, "element": {"S": True}}, "C") atm_transmuter.apply_transmutation({"all": False, "index": {98: True}}, "S") mapping = atm_transmuter.get_setting() @@ -96,9 +95,9 @@ def test_atom_transmutation_return_dict_with_transmutations_with_s_element_trans def test_atom_transmutation_return_dict_with_transmutations_with_s_element_transmutation_and_index_98_transmutation_2( - protein_chemical_system, + protein_trajectory, ): - atm_transmuter = AtomTransmuter(protein_chemical_system) + atm_transmuter = AtomTransmuter(protein_trajectory) atm_transmuter.apply_transmutation({"all": False, "element": {"S": True}}, "C") atm_transmuter.apply_transmutation( {"all": False, "index": {98: True, 99: True}}, "S" @@ -118,8 +117,8 @@ def test_atom_transmutation_return_dict_with_transmutations_with_s_element_trans } -def test_atom_transmutation_return_empty_dict_after_reset(protein_chemical_system): - atm_transmuter = AtomTransmuter(protein_chemical_system) +def test_atom_transmutation_return_empty_dict_after_reset(protein_trajectory): + atm_transmuter = AtomTransmuter(protein_trajectory) atm_transmuter.apply_transmutation({"all": False, "element": {"S": True}}, "C") atm_transmuter.apply_transmutation( {"all": False, "index": {98: True, 99: True}}, "S" diff 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