# 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.
# ============================================================================
"""
Volume of simulation system.
"""
from mindspore import Tensor
from ...function import keepdims_prod
from ..colvar import Colvar
[docs]class Volume(Colvar):
r"""Volume of simulation system.
Args:
name (str): Name of the Colvar. Default: 'volume'.
Supported Platforms:
``Ascend`` ``GPU``
"""
def __init__(self,
name: str = 'volume'
):
super().__init__(
shape=(1,),
periodic=False,
name=name,
unit=None,
)
def set_pbc(self, use_pbc: bool):
if use_pbc is False:
raise ValueError('The Volume cannot be used without periodic boundary condition.')
return super().set_pbc(use_pbc)
def construct(self, coordinate: Tensor, pbc_box: bool = None):
r"""return constant value.
Args:
coordinate (Tensor): Tensor of shape (B, A, D). Data type is float.
pbc_box (Tensor): Tensor of shape (B, D). Data type is float.
Default: ``None``.
Returns:
volume (Tensor): Tensor of shape (B, ...) or (B, ..., 1). Data type is float.
"""
#pylint: disable=unused-argument
return keepdims_prod(pbc_box, -1)