NvtDpdVvIntegrator.h

#ifndef MCMD_NVT_DPD_VV_INTEGRATOR_H
#define MCMD_NVT_DPD_VV_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 <util/containers/DArray.h>
#include <util/space/Vector.h>

#include <iostream>

namespace Util {
   class Random;
}
namespace Simp {
   class EnergyEnsemble;
}

namespace McMd
{

   class PairList;

   using namespace Util;
   using namespace Simp;

   class NvtDpdVvIntegrator : public MdIntegrator
   {

   public:

      NvtDpdVvIntegrator(MdSystem& system);

      virtual ~NvtDpdVvIntegrator();

      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:

      static const int MaxAtomType;

      DArray<Vector> dissipativeForces_;

      DArray<Vector> randomForces_;

      DArray<double> dtMinvFactors_;

      double cutoff_;

      double gamma_;

      double sigma_;

      double temperature_;

      double cutoffSq_;

      const PairList* pairListPtr_;

      const Boundary* boundaryPtr_;

      Random* randomPtr_;

      const EnergyEnsemble* energyEnsemblePtr_;

      int atomCapacity_;

      bool isInitialized_;

      /*
      * Calculate random and dissipative DPD forces.
      *
      * This function computes and stores dissipative forces on all
      * atoms, and computes and random forces iff computeRandom is
      * true. Dissipative and random forces are stored in separate
      * arrays from the conservative atomic forces.
      *
      * \param computeRandom If true compute new random forces.
      */
      void computeDpdForces(bool computeRandom);

   };

}
#endif