mcMd/mdIntegrators/NphIntegrator.h

#ifndef MCMD_NPH_INTEGRATOR_H
#define MCMD_NPH_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 McMd
{

   using namespace Util;

   class NphIntegrator : public MdIntegrator
   {

   public:

      NphIntegrator(MdSystem& system);

      virtual ~NphIntegrator();

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

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

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

      virtual void setup();

      virtual void step();

      virtual double barostatEnergy();

      virtual double barostatMass() const;

      virtual LatticeSystem mode() const;

      //virtual Vector& eta();

      virtual void setEta(unsigned int index, double eta);

   private:

      DArray<double> prefactors_;

      Vector eta_;

      double W_;

      Vector currP_;

      LatticeSystem mode_;

   };

}
#endif