example_script.py 文件源码

def frame_profile(frame_idx, serial_data_path, pickle_path,
                  mol_types, coords, sys_type, assoc_sel_idxs, assoc_type, inx_type):


    inxs, system, assoc = profile_coords(mol_types, coords, sys_type, assoc_sel_idxs, assoc_type, inx_type)

    # data output
    inx_type.pdb_serial_output(inxs[inx_type], serial_data_path, delim=" ")

    # persistent storage
    with open(pickle_path, 'wb') as f:
        pickle.dump(inxs, f)

    print("--------------------------------------------------------------------------------")
    print("frame", frame_idx)
    print("----------------------------------------")
    print("size of inxs {}".format(sys.getsizeof(inxs)))
    print("size of system {}".format(sys.getsizeof(system)))
    print("size of assoc {}".format(sys.getsizeof(assoc)))
    if len(inxs[inx_type]) > 0:
        print(len(inxs[inx_type]), "intermolecular hydrogen bonds")
        for inx in inxs[inx_type]:
            inx.pp()
    else:
        print(0, "intermolecular hydrogen bonds")