From f348b315c7a379e0a0423e61b18664bf6ba8c436 Mon Sep 17 00:00:00 2001 From: Maciej Bartkowiak Date: Tue, 23 Jan 2024 16:50:07 +0000 Subject: [PATCH] Extend the ASE converter to support other trajectory formats --- MDANSE/Src/MDANSE/Framework/Converters/ASE.py | 22 +- .../UnitTests/Data/traj-100K-npt-1000-res.xyz | 962 ++++++++++++++++++ MDANSE/Tests/UnitTests/test_converter.py | 16 + 3 files changed, 995 insertions(+), 5 deletions(-) create mode 100644 MDANSE/Tests/UnitTests/Data/traj-100K-npt-1000-res.xyz diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py index c7af5781a0..1cc5a99326 100644 --- a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py +++ b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py @@ -99,7 +99,7 @@ def initialize(self): self._start = 0 if self.numberOfSteps < 1: - self.numberOfSteps = len(self._input) + self.numberOfSteps = self._total_number_of_steps # A trajectory is opened for writing. self._trajectory = TrajectoryWriter( @@ -112,7 +112,7 @@ def initialize(self): [(at.name, at.index) for at in self._trajectory.chemical_system.atom_list] ) - print(f"total steps: self.numberOfSteps") + print(f"total steps: {self.numberOfSteps}") def run_step(self, index): """Runs a single step of the job. @@ -123,7 +123,10 @@ def run_step(self, index): @note: the argument index is the index of the loop note the index of the frame. """ - frame = self._input[index] + try: + frame = self._input[index] + except TypeError: + frame = read(self.configuration["trajectory_file"]["value"], index=index) time = self._timeaxis[index] unitCell = frame.cell.array @@ -183,9 +186,18 @@ def parse_first_step(self): self._input = iread( self.configuration["trajectory_file"]["value"], index="[:]" ) + first_frame = read(self.configuration["trajectory_file"]["value"], index=0) + last_iterator = 0 + generator = iread(self.configuration["trajectory_file"]["value"]) + for _ in generator: + last_iterator += 1 + generator.close() + self._total_number_of_steps = last_iterator + else: + first_frame = self._input[0] + self._total_number_of_steps = len(self._input) - first_frame = self._input[0] - self._timeaxis = self._timestep * np.arange(len(self._input)) + self._timeaxis = self._timestep * np.arange(self._total_number_of_steps) self._fractionalCoordinates = np.all(first_frame.get_pbc()) diff --git a/MDANSE/Tests/UnitTests/Data/traj-100K-npt-1000-res.xyz b/MDANSE/Tests/UnitTests/Data/traj-100K-npt-1000-res.xyz new file mode 100644 index 0000000000..63b8fd181c --- /dev/null +++ b/MDANSE/Tests/UnitTests/Data/traj-100K-npt-1000-res.xyz @@ -0,0 +1,962 @@ +960 +Lattice="23.46602120792972 -0.0003885826383443868 0.0010318859689922937 0.0 22.102012568803868 -0.000674010438341383 0.0 0.0 22.106328935373966" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-7679.157134099115 stress="-0.03215234016221662 6.659595767680679e-05 -0.001399837909867203 6.659595767680679e-05 -0.03446241377944735 0.0016504821611207864 -0.001399837909867203 0.0016504821611207864 -0.03259752489098902" free_energy=-7679.157134099115 pbc="T T T" +O 2.13711470 1.38512667 2.79643841 -0.70337287 -0.17558017 0.10484108 -0.47192902 -0.32775536 -0.00110845 +O 5.90435428 4.10100503 0.04041798 -0.72701183 0.20415713 0.53496035 0.33227419 0.26404465 0.10247690 +O 2.17417418 1.52352049 0.04455768 -0.15999759 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0.68598376 -0.04419934 0.19527413 -0.24451193 +Ti 17.64873373 19.31918867 9.67043682 1.05009732 0.67172753 0.89306775 -0.66236475 0.00748164 -0.00374110 +Sr 15.61617767 16.54534728 9.62949728 0.63452912 0.76435798 -0.41223553 0.15213472 0.22525131 0.27321766 +Sr 19.58666146 19.38287201 6.92532271 0.21676640 -0.36184326 1.19827870 -0.08266068 -0.16661792 0.01135706 +Sr 15.57508990 19.35026431 6.98115458 0.64290297 1.00520458 2.78325270 0.39080146 -0.10346746 -0.03911038 +Sr 19.65288723 16.59394491 9.62671476 0.69584046 0.95910562 -0.42559779 -0.41085903 -0.11141594 0.23056535 +O 17.64721721 17.82777317 13.88384398 -0.13802956 -0.03686693 -0.46461269 -0.14644932 0.00239996 0.39322255 +O 21.69366160 20.69215381 11.11953834 -0.29337963 -0.15442249 -1.01369963 -0.41237965 -0.57181183 0.23400473 +O 17.75705783 18.12574045 11.16016662 0.25499386 -0.43450243 0.25374993 0.13043735 -0.39229688 0.33661846 +O 21.47980449 20.86733974 13.96493430 -0.11652139 -0.02505169 -0.05456956 0.47770035 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21.52714706 19.30693162 15.24822878 -0.34949595 -1.08563736 -0.19257186 -0.08433300 0.67399723 -0.53194733 +Ti 21.49745639 16.58710513 12.43934391 1.26975094 1.62392140 0.12310092 -0.17967747 -0.17628791 0.28230233 +Ti 17.64359291 19.26755370 15.16938969 0.17329512 -0.58510641 -0.60954334 0.06101324 0.44343689 -0.07842604 +Sr 15.68772182 16.45430521 15.15294771 0.53894067 -1.96089357 -1.81545119 -0.37168778 0.32253530 -0.11983927 +Sr 19.60550085 19.38838160 12.39760240 0.31285956 -0.97071419 -1.35778552 -0.08596957 -0.05383890 0.29100247 +Sr 15.66018984 19.33364936 12.31639782 0.80806979 0.02690286 -2.33777484 0.14856147 -0.26660815 0.34581366 +Sr 19.54444714 16.53867610 15.29379456 -0.82038885 0.83544085 1.61677392 0.24046908 0.24923614 -0.61831827 +O 17.78724871 17.87215227 19.35628039 -0.78964814 -0.37689727 -0.32354016 0.05558052 0.02498978 -0.04619644 +O 21.56462161 20.57196705 16.64263040 -0.97136254 -0.38699011 1.02576623 0.05080361 -0.18701651 0.53575508 +O 17.82485737 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-0.03104051 0.39915215 0.57514867 -0.59546494 -0.07237804 -0.11795265 +Ti 17.68303249 22.05406919 18.02395959 0.23466829 -0.69108659 1.00295397 -0.09283325 -0.06049024 0.20737760 +Ti 21.52378208 19.28819084 20.70689202 -0.40698196 -0.56787518 0.18071250 -0.05640584 0.51213667 -0.01723506 +Ti 21.51477250 16.53764597 17.93063698 0.98582749 0.55119664 0.41438405 0.35833278 -0.39816312 -0.10495869 +Ti 17.68437412 19.32617009 20.78812962 0.16865644 -0.09601008 0.02464141 -0.50048684 -0.57943212 -0.30568351 +Sr 15.56199047 16.52953610 20.71416322 -1.13264195 -1.61652994 -0.10581396 0.46939532 0.43120028 -0.00355660 +Sr 19.61562106 19.26048570 18.02118122 1.37375503 -0.35354846 -0.45096176 -0.08272523 0.44853476 -0.02819670 +Sr 15.76886683 19.46210987 18.02053985 0.78960933 1.43642732 0.04351553 -0.13112762 -0.48074851 -0.11401403 +Sr 19.57822003 16.53566155 20.74233662 0.11299594 2.00476485 -0.09108997 -0.26514068 0.13636254 0.08347693 diff --git a/MDANSE/Tests/UnitTests/test_converter.py b/MDANSE/Tests/UnitTests/test_converter.py index 4c95edf74e..86a1e30765 100644 --- a/MDANSE/Tests/UnitTests/test_converter.py +++ b/MDANSE/Tests/UnitTests/test_converter.py @@ -134,3 +134,19 @@ def test_ase_mdt_conversion_file_exists_and_loads_up_successfully(): ase_conv = Converter.create("ase") ase_conv.run(parameters, status=True) + + +def test_xyz_mdt_conversion_file_exists_and_loads_up_successfully(): + temp_name = tempfile.mktemp() + + parameters = { + "trajectory_file": xyz_traj, + "fold": False, + "output_file": (temp_name, "MDTFormat"), + "n_steps": 0, + "time_step": 50.0, + "time_unit": "fs", + } + + ase_conv = Converter.create("ase") + ase_conv.run(parameters, status=True)