GleThermostat.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
#include <functional>
#include <string>
 
#include "eon/Eigen.h"
 
namespace eonc {

class GleThermostat {
public:
  GleThermostat(const MatrixXd &a_drift, double kbt, double dt_half,
                long n_dof);

  static MatrixXd loadDriftMatrix(const std::string &path);

  void apply(VectorXd &vel, const VectorXd &masses3N,
             const std::function<double()> &gauss);

  bool valid() const { return m_valid; }
 
private:
  bool m_valid{false};
  MatrixXd m_T; 
  MatrixXd m_S; 
  MatrixXd m_Z; 
};
 
} // namespace eonc
 
using eonc::GleThermostat;