Пример #1
0
    # save the rotated atoms to output PDB
    IMP.atom.write_pdb(orig_h, output_pdb)


def quick_test():
    rl = IMP.rotamer.RotamerLibrary()
    rc = IMP.rotamer.RotamerCalculator(rl)
    rc.set_was_used(True)


if __name__ == '__main__':

    import sys

    P = IMP.OptionParser()
    P.add_option('--input_pdb',
                 '-i',
                 action='store',
                 type='string',
                 help='input PDB file (required)')
    P.add_option('--input_lib',
                 '-l',
                 action='store',
                 type='string',
                 help='input rotamer library file (required)')
    P.add_option('--output_pdb',
                 '-o',
                 action='store',
                 type='string',
                 help='output PDB file (required)')