Source code for pyretis.inout.restart

# -*- coding: utf-8 -*-
# Copyright (c) 2015, 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`)
    Method for reading restart information from a file.

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

write_path_ensemble_restart (:py:func:`.write_path_ensemble_restart`)
    Method for writing restart files for path ensembles.
"""
import logging
import os
import pickle
logger = logging.getLogger(__name__)  # pylint: disable=C0103
logger.addHandler(logging.NullHandler())


__all__ = [
    'read_restart_file',
    'write_restart_file',
    'write_path_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': simulation.restart_info(), 'system': simulation.system.restart_info(), } with open(filename, 'wb') as outfile:
pickle.dump(info, outfile)
[docs]def write_path_ensemble_restart(path_ensemble): """Write a restart file for a path ensemble. Parameters ---------- path_ensemble : object like :py:class:`.PathEnsemble` The path ensemble we are writing restart info for. """ filename = os.path.join( path_ensemble.ensemble_name_simple, 'ensemble.restart' ) with open(filename, 'wb') as outfile:
pickle.dump(path_ensemble.restart_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