import iotbx.pdb import sys def run(args): if (len(args) == 0): raise RuntimeError("Please specify one or more pdb file names.") for file_name in args: pdb_obj = iotbx.pdb.hierarchy.input(file_name=file_name) pdb_obj.hierarchy.overall_counts().show() for model in pdb_obj.hierarchy.models(): for chain in model.chains(): for rg in chain.residue_groups(): print 'resid: "%s"' % rg.resid() for ag in rg.atom_groups(): print ' altloc: "%s", resname: "%s"' % (ag.altloc, ag.resname) for atom in ag.atoms(): print ' ', atom.name if (__name__ == "__main__"): run(sys.argv[1:])