NvtIntegrator.h

#ifndef DDMD_NVT_INTEGRATOR_H
#define DDMD_NVT_INTEGRATOR_H

#include "TwoStepIntegrator.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.
*/

namespace DdMd
{

   class Simulation;
   using namespace Util;

   class NvtIntegrator : public TwoStepIntegrator
   {

   public:

      NvtIntegrator(Simulation& simulation);

      ~NvtIntegrator();

      void readParameters(std::istream& in);

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

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

   protected:

      void setup();

      virtual void integrateStep1();

      virtual void integrateStep2();

      virtual void initDynamicalState();

   private:

      DArray<double> prefactors_;

      double  dt_;

      double T_target_;

      double T_kinetic_;

      double xi_;

      double xiDot_;

      double tauT_;

      double nuT_;

      int nAtom_;

   };

}
#endif