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