BerendsenBarostat.hpp

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// Copyright 2024 Sebastian Eibl
//
// 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
//
//     https://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.
 
#pragma once
 
#include "data/Atoms.hpp"
#include "data/Subdomain.hpp"
#include "datatypes.hpp"
 
namespace mrmd
{
namespace action
{
namespace BerendsenBarostat
{
void apply(data::Atoms& atoms,
           const real_t& currentPressure,
           const real_t& targetPressure,
           const real_t& gamma,
           data::Subdomain& subdomain,
           bool stretchX = true,
           bool stretchY = true,
           bool stretchZ = true);
}  // namespace BerendsenBarostat
}  // namespace action
}  // namespace mrmd