def find_interface_residues_from_pymol_objects() : loaded_objs = cmd.get_names('objects') pdb_structures = init_pdb_structures() #print "read in", len(pdb_structures), "pdb structures" for i in xrange(len(pdb_structures)): obj = loaded_objs[i] pdb = pdb_structures[i] intres = find_interface_pointing_residue( pdb ) #print "interface res dictionary size", len(intres.keys() ) select_string = "" for c in intres.keys() : #print "chain", c, "size", len(intres[c]) for r in intres[c] : select_string += "("+obj+" and chain " + c + " and res " + r + " ) or " select_string = select_string[:-4] #print select_string selecting.select( obj + "intres", select_string )
def create_interface_selections(): loaded_objs = cmd.get_names("objects") pdb_structures = init_pdb_structs() print "read in", len(pdb_structures), "pdb structures" for i in xrange(len(pdb_structures)): obj = loaded_objs[i] pdb = pdb_structures[i] for j in xrange(len(pdb.chains)): print "Found chain", pdb.chains[j].chain_name print "Found", len(pdb.chains), "chains" intres = find_interface_pointing_residue(pdb) print "interface res dictionary size", len(intres.keys()) select_string = "" for c in intres.keys(): print "chain", c, "size", len(intres[c]) for r in intres[c]: select_string += "(" + obj + " and chain " + c + " and res " + r + " ) or " select_string = select_string[:-4] # print select_string selecting.select(obj + "intres", select_string)