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Citing MDANSE | ||
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MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations. | ||
G. Goret, B. Aoun, E. Pellegrini. J Chem Inf Model. (2017) 57(1):1-5. | ||
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# -*- coding: utf-8 -*- | ||
################################################# | ||
# fast calculation module of trajectory-viewer # | ||
# Gael Goret for the Institut Laue-Langevin # | ||
# [email protected] # | ||
################################################# | ||
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import cython | ||
cimport numpy as np | ||
from numpy cimport ndarray | ||
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bonds.append([i,j]) | ||
return bonds | ||
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# Pour compiler: | ||
# python setup.py build_ext --inplace | ||
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import glob | ||
import os | ||
import sys | ||
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#MDANSE : Molecular Dynamics Analysis for Neutron Scattering Experiments | ||
#------------------------------------------------------------------------------------------ | ||
#Copyright (C) | ||
#2015- Eric C. Pellegrini Institut Laue-Langevin | ||
#BP 156 | ||
#6, rue Jules Horowitz | ||
#38042 Grenoble Cedex 9 | ||
#France | ||
#pellegrini[at]ill.fr | ||
#goret[at]ill.fr | ||
#aoun[at]ill.fr | ||
# | ||
#This library 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 this library; if not, write to the Free Software | ||
#Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA | ||
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''' | ||
This package contains all the MDANSE cython extensions. | ||
Created on Mar 30, 2015 | ||
:author: Eric C. Pellegrini | ||
''' | ||
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#MDANSE : Molecular Dynamics Analysis for Neutron Scattering Experiments | ||
#------------------------------------------------------------------------------------------ | ||
#Copyright (C) | ||
#2015- Eric C. Pellegrini Institut Laue-Langevin | ||
#BP 156 | ||
#6, rue Jules Horowitz | ||
#38042 Grenoble Cedex 9 | ||
#France | ||
#pellegrini[at]ill.fr | ||
#goret[at]ill.fr | ||
#aoun[at]ill.fr | ||
# | ||
#This library 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 this library; if not, write to the Free Software | ||
#Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA | ||
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''' | ||
This package contains all the externals dependencies of MDANSE. It contains: | ||
#. magnitude: a package for handling units | ||
#. pyparsing: a package for creating and executing simple grammar | ||
#. svgfig: a package for handling SVG file format | ||
Created on Mar 30, 2015 | ||
:author: Eric C. Pellegrini | ||
''' | ||
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