# 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)')