MdEnergyAnalyzer.h

#ifndef MCMD_MD_ENERGY_ANALYZER_H
#define MCMD_MD_ENERGY_ANALYZER_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/analyzers/SystemAnalyzer.h>
#include <mcMd/mdSimulation/MdSystem.h>

namespace Util{
   class Average;
}

namespace McMd
{

   using namespace Util;

   class MdEnergyAnalyzer : public SystemAnalyzer<MdSystem>
   {

   public:
   
      MdEnergyAnalyzer(MdSystem& system);
   
      virtual ~MdEnergyAnalyzer()
      {} 
   
      virtual void readParameters(std::istream& in);
   
      virtual void loadParameters(Serializable::IArchive &ar);

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

      virtual void sample(long iStep);

      virtual void output();

   private:
 
      // Output file stream
      std::ofstream outputFile_;

      // Pointers to average accumulators for energy and components
      Average* totalAveragePtr_;
      Average* kineticAveragePtr_;
      Average* potentialAveragePtr_;
      #ifndef SIMP_NOPAIR
      Average* pairAveragePtr_;
      #endif
      #ifdef SIMP_BOND
      Average* bondAveragePtr_;
      #endif
      #ifdef SIMP_ANGLE
      Average* angleAveragePtr_;
      #endif
      #ifdef SIMP_DIHEDRAL
      Average* dihedralAveragePtr_;
      #endif
      #ifdef SIMP_COULOMB
      Average* coulombRSpaceAveragePtr_;
      Average* coulombKSpaceAveragePtr_;
      Average* coulombAveragePtr_;

      bool coulombComponents_;
      #endif
      #ifdef SIMP_EXTERNAL
      Average* externalAveragePtr_;
      #endif

      // Number of sample per block average
      int nSamplePerBlock_;

      bool isInitialized_;
   
   };

}
#endif