# Copyright 2021-2023 @ Shenzhen Bay Laboratory &
# Peking University &
# Huawei Technologies Co., Ltd
#
# This code is a part of MindSPONGE:
# MindSpore Simulation Package tOwards Next Generation molecular modelling.
#
# MindSPONGE is open-source software based on the AI-framework:
# MindSpore (https://www.mindspore.cn/)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
# ============================================================================
"""Barostat"""
from typing import Union
from ...system import Molecule
from .barostat import Barostat, _BAROSTAT_BY_KEY
from .berendsen import BerendsenBarostat
from .andersen import AndersenBarostat
__all__ = ['Barostat', 'BerendsenBarostat', 'AndersenBarostat', 'get_barostat']
_BAROSTAT_BY_NAME = {cell.__name__: cell for cell in _BAROSTAT_BY_KEY.values()}
[文档]def get_barostat(cls_name: Union[str, dict, Barostat],
system: Molecule,
pressure: float = None,
**kwargs) -> Barostat:
r"""
Get object of barostat.
Args:
cls_name (Union[str, dict, :class:`sponge.control.Barostat`]): Class name,
arguments or object of a barostat.
system ( :class:`sponge.system.Molecule`): Simulation system.
pressure (float): Reference pressure for pressure coupling. If `None` is given and
the type of `cls_name` is `str`, `None` will be returned. Default: ``None``.
**kwargs: Other arguments.
Returns:
:class:`sponge.control.Barostat`, object of barostat.
"""
if cls_name is None:
return None
if isinstance(cls_name, Barostat):
return cls_name
if isinstance(cls_name, dict):
return get_barostat(**cls_name)
if isinstance(cls_name, str):
if cls_name.lower() == 'none':
return None
if pressure is None:
return None
if cls_name.lower() in _BAROSTAT_BY_KEY.keys():
return _BAROSTAT_BY_KEY.get(cls_name.lower())(system=system,
pressure=pressure,
**kwargs)
if cls_name in _BAROSTAT_BY_NAME.keys():
return _BAROSTAT_BY_NAME.get(cls_name.lower())(system=system,
pressure=pressure,
**kwargs)
raise ValueError("The barostat corresponding to '{}' was not found.".format(cls_name))
raise TypeError("Unsupported barostat type '{}'.".format(type(cls_name)))