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.ArgumentParser()
    P.add_argument('--input_pdb',
                   '-i',
                   action='store',
                   help='input PDB file (required)')
    P.add_argument('--input_lib',
                   '-l',
                   action='store',
                   help='input rotamer library file (required)')
    P.add_argument('--output_pdb',
                   '-o',
                   action='store',
                   help='output PDB file (required)')
    P.add_argument('--verbose',
                   '-v',
                   action='store_true',