NVT.hpp

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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
/**
 * @file NVT.hpp
 * @author tlin
 * @date 11/19/2004
 * @version 1.0
 */
 
#ifndef INTEGRATOR_NVT_HPP
#define INTEGRATOR_NVT_HPP
 
#include "integrators/VelocityVerletIntegrator.hpp"
 
namespace OpenMD {
 
  /**
   * @class NVT NVT.hpp "integrators/NVT.hpp"
   * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
   * @todo document
   */
  class NVT : public VelocityVerletIntegrator {
  public:
    NVT(SimInfo* info);
 
    int getMaxIterationNumber() { return maxIterNum_; }
 
    void setMaxIterationNumber(int maxIter) { maxIterNum_ = maxIter; }
 
    RealType getTauThermostat() { return tauThermostat_; }
 
    void setTauThermostat(RealType tt) { tauThermostat_ = tt; }
 
    RealType getTargetTemp() { return targetTemp_; }
 
    void setTargetTemp(RealType tt) { targetTemp_ = tt; }
 
    RealType getChiTolerance() { return chiTolerance_; }
 
    void setChiTolerance(RealType tol) { chiTolerance_ = tol; }
 
  protected:
    virtual void moveA();
 
    virtual void moveB();
 
    virtual void doUpdateSizes();
 
    virtual void resetIntegrator();
 
  private:
    virtual RealType calcConservedQuantity();
 
    int maxIterNum_;
    RealType targetTemp_;
    RealType tauThermostat_;
    RealType chiTolerance_;
 
    std::vector<Vector3d> oldVel_;
    std::vector<Vector3d> oldJi_;
  };
}  // namespace OpenMD
 
#endif  // INTEGRATOR_NVT_HPP