NptIntegrator.h

#ifndef DDMD_NPT_INTEGRATOR_H
#define DDMD_NPT_INTEGRATOR_H

/*
* Simpatico - Simulation Package for Polymeric and Molecular Liquids
*
* Copyright 2010 - 2017, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/

#include "TwoStepIntegrator.h"      // base class

namespace DdMd
{

   class Simulation;
   using namespace Util;

   class NptIntegrator : public TwoStepIntegrator
   {

   public:

      NptIntegrator(Simulation& simulation);

      ~NptIntegrator();

      void readParameters(std::istream& in);

      virtual void loadParameters(Serializable::IArchive &ar);

      virtual void save(Serializable::OArchive &ar);
  
   protected:

      virtual void initDynamicalState();

      void setup();

      virtual void integrateStep1();

      virtual void integrateStep2();

   private:

      double xi_;
      double eta_;
      Vector nu_;
      double  dt_;
      double tauT_;
      double tauP_;
      double T_target_;
      double P_target_;
      double T_kinetic_;
      Vector P_curr_diag_;
      LatticeSystem mode_;
      unsigned int ndof_;

      Vector exp_v_fac_;
      Vector sinhx_fac_v_;
      double mtk_term_2_;
      DArray<double> prefactors_;

   };

}
#endif