VelocityVerletIsoNPT.hpp

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/*
 * Copyright (C) 2022 The ESPResSo project
 *
 * This file is part of ESPResSo.
 *
 * ESPResSo is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * ESPResSo is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
 
#pragma once
 
#include "config/config.hpp"
 
#ifdef ESPRESSO_NPT
 
#include "Integrator.hpp"
 
#include "script_interface/ScriptInterface.hpp"
#include "script_interface/auto_parameters/AutoParameters.hpp"
 
#include "core/npt.hpp"
 
#include <memory>
#include <string>
 
namespace ScriptInterface {
namespace Integrators {
 
class VelocityVerletIsoNPT
    : public AutoParameters<VelocityVerletIsoNPT, Integrator> {
  std::shared_ptr<::NptIsoParameters> m_instance;
  std::string m_barostat;
 
public:
  VelocityVerletIsoNPT();
 
  void do_construct(VariantMap const &params) override;
  void activate() override;
 
  ::NptIsoParameters const &get_instance() const { return *m_instance; }
};
 
} // namespace Integrators
} // namespace ScriptInterface
 
#endif // ESPRESSO_NPT