MRMD 0.4.0
Multi Resolution Molecular Dynamics
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RestoreThermoForce.hpp
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1// Copyright 2024 Sebastian Eibl
2// Copyright 2026 Julian Friedrich Hille
3//
4// Licensed under the Apache License, Version 2.0 (the "License");
5// you may not use this file except in compliance with the License.
6// You may obtain a copy of the License at
7//
8// https://www.apache.org/licenses/LICENSE-2.0
9//
10// Unless required by applicable law or agreed to in writing, software
11// distributed under the License is distributed on an "AS IS" BASIS,
12// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
13// See the License for the specific language governing permissions and
14// limitations under the License.
15
17#include "data/Subdomain.hpp"
18#include "datatypes.hpp"
19
20namespace mrmd
21{
22namespace io
23{
24action::ThermodynamicForce restoreThermoForce(
25 const std::string& filename,
26 const data::Subdomain& subdomain,
27 const std::vector<real_t>& targetDensities = {1_r},
28 const std::vector<real_t>& thermodynamicForceModulations = {1_r},
29 const bool enforceSymmetry = false,
30 const bool usePeriodicity = false,
31 const idx_t maxNumForces = 10);
32} // namespace io
33} // namespace mrmd
action::ThermodynamicForce restoreThermoForce(const std::string &filename, const data::Subdomain &subdomain, const std::vector< real_t > &targetDensities, const std::vector< real_t > &thermodynamicForceModulations, const bool enforceSymmetry, const bool usePeriodicity, const idx_t maxNumForces)
Definition RestoreThermoForce.cpp:24
Definition BerendsenBarostat.cpp:18
int64_t idx_t
Definition datatypes.hpp:91