Source code for pyretis.inout.restart

# -*- coding: utf-8 -*-
# Copyright (c) 2023, PyRETIS Development Team.
# Distributed under the LGPLv2.1+ License. See LICENSE for more info.
"""This module defines how we write and read restart files.

Important methods defined here
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

read_restart_file (:py:func:`.read_restart_file`)
    A method for reading restart information from a file.

write_restart_file (:py:func:`.write_restart_file`)
    A method for writing the restart file.

write_ensemble_restart (:py:func:`.write_ensemble_restart`)
    A method for writing restart files for path ensembles.
"""
import logging
import copy
import os
import pickle
logger = logging.getLogger(__name__)  # pylint: disable=invalid-name
logger.addHandler(logging.NullHandler())


__all__ = ['read_restart_file',
           'write_restart_file',
           'write_ensemble_restart']


[docs]def write_restart_file(filename, simulation): """Write restart info for a simulation. Parameters ---------- filename : string The file we are going to write to. simulation : object like :py:class:`.Simulation` A simulation object we will get information from. """ info = simulation.restart_info() with open(filename, 'wb') as outfile: pickle.dump(info, outfile)
[docs]def write_ensemble_restart(ensemble, settings_ens): """Write a restart file for a path ensemble. Parameters ---------- ensemble : dict it contains: * `path_ensemble` : object like :py:class:`.PathEnsemble` The path ensemble we are writing restart info for. * ` system` : object like :py:class:`.System` System is used here since we need access to the temperature and to the particle list. * `order_function` : object like :py:class:`.OrderParameter` The class used for calculating the order parameter(s). * `engine` : object like :py:class:`.EngineBase` The engine to use for propagating a path. settings_ens : dict A dictionary with the ensemble settings. """ info = copy.deepcopy(settings_ens) if ensemble.get('path_ensemble') is not None: info['path_ensemble'] = ensemble['path_ensemble'].restart_info() if ensemble.get('system') is not None: info['system'] = ensemble['system'].restart_info() if ensemble.get('engine') is not None: info['engine'] = ensemble['engine'].restart_info() if ensemble.get('rgen') is not None: info['rgen'] = ensemble['rgen'].get_state() if ensemble.get('order_function') is not None: info['order_function'] = ensemble['order_function'].restart_info() filename = os.path.join( settings_ens['simulation']['exe_path'], ensemble['path_ensemble'].ensemble_name_simple, 'ensemble.restart') with open(filename, 'wb') as outfile: pickle.dump(info, outfile)
[docs]def read_restart_file(filename): """Read restart info for a simulation. Parameters ---------- filename : string The file we are going to read from. """ with open(filename, 'rb') as infile: info = pickle.load(infile) return info