from mmtk import * from Database import BlueprintHook import Hooks ff = GenericForceField('mm3') world = InfiniteUniverse(ff) layer = Group('kaehler_a_layer') join = Joiner(layer) join.joinGroups(layer.hookup, layer.hookdown) join.joinGroups(join.getIntermediateResult().hookup, layer.hookdown) join.joinGroups(join.getIntermediateResult().hookup, layer.hookdown) join.joinGroups(join.getIntermediateResult().hookup, layer.hookdown) result = join.getResult() try: result.setPositions(ff) except ConformationError, msg: print 'ConformationError',msg world.group = result from ConfigIO import OutputFile fmt = OutputFile('PDB/resultk.pdb', 'pdb.connect') fmt.write(result) fmt.close() if 1: import RasMol ras_session = RasMol.RasMol(result, 1) ras_session.RefreshScreen() ras_session.Interact()