NvtNhIntegrator.h

#ifndef MCMD_NVT_NH_INTEGRATOR_H
#define MCMD_NVT_NH_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 <mcMd/mdIntegrators/MdIntegrator.h>

#include <iostream>

namespace Simp{ class EnergyEnsemble; } 

namespace McMd 
{

   using namespace Util;
   using namespace Simp;

   class NvtNhIntegrator : public MdIntegrator
   {
   
   public:

      NvtNhIntegrator(MdSystem& system);

      virtual ~NvtNhIntegrator();

      virtual void readParameters(std::istream &in);

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

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

      virtual void setup();

      virtual void step();

   private:

      DArray<double> prefactors_;

      double T_target_;

      double T_kinetic_;

      double xi_;

      double xiDot_;

      double tauT_;

      double nuT_;

      EnergyEnsemble* energyEnsemblePtr_;

   }; 

} 
#endif