__init__.py 2.06 KB
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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
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#aoun[at]ill.fr
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#
#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
 
'''
Created on Mar 26, 2015

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:author: Eric C. Pellegrini
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'''

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import os
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import warnings
warnings.filterwarnings("ignore")

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from __pkginfo__ import __version__, __author__, __date__

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from MDANSE.Logging.Logger import LOGGER

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from MDANSE.Core.Platform import PLATFORM
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from MDANSE.Core.ClassRegistry import REGISTRY
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from MDANSE.Data.ElementsDatabase import ELEMENTS
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import MDANSE.Framework
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PLATFORM.create_directory(PLATFORM.macros_directory())

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# MMTK imports.
from MMTK import Database

# The default database is still the MMTK one
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Database.path = []
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Database.path.append(os.path.join(PLATFORM.package_directory(), 'Data'))
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Database.path.append(os.path.join(PLATFORM.application_directory(), 'mmtk_database'))

# Update the database with user defined atom entries
import glob
userDefinedAtoms =  glob.glob(os.path.join(PLATFORM.application_directory(), 'mmtk_database','Atoms','*'))
for atomFile in userDefinedAtoms:
    atomName = os.path.basename(atomFile)
    if not ELEMENTS.has_element(atomName):
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        ELEMENTS.add_element(atomName)