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Viewing changes to tools/moltemplate/src/nbody_reorder_atoms.py

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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tools/moltemplate/src/nbody_reorder_atoms.py
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section_name = ''
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if len(sys.argv) == 2:
 
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if len(sys.argv) == 3:
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    section_name = sys.argv[1]
 
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    module_name = sys.argv[2].rstrip('.py')
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else:
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    sys.stderr.write('Usage Example:\n\n'
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                     '      '+g_program_name+' Angles < angles.txt > new_angles.txt\n\n'
 
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                     '      '+g_program_name+' Angles nbody_angles.py < angles.txt > new_angles.txt\n\n'
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                     '      In this example \"angles.txt\" contains only the \"Angles\" section of\n'
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                     '      a LAMMPS DATA file.  (Either a text-editor, or the \n'
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                     '      \"extract_lammps_data.py\" script can be used to select a section from\n'
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    exit(-1)
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# Ordering rules are defined in a seperate module named
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# nbody_Angles.py, nbody_Dihedrals.py, nbody_Impropers.py
 
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# nbody_angles.py, nbody_dihedrals.py, nbody_impropers.py
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# Load that now.
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module_name = 'nbody_'+section_name
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g = __import__(module_name)  #defines g.bond_pattern, g.canonical_order
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# This module defines the graph representing the bond pattern for this type