EnergyAnalyzer.h

#ifndef DDMD_ENERGY_ANALYZER_H
#define DDMD_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 <ddMd/analyzers/Analyzer.h>
#include <ddMd/simulation/Simulation.h>

namespace Util{
   class Average;
}

namespace DdMd
{

   class Simulation;
   using namespace Util;

   class EnergyAnalyzer : public Analyzer
   {

   public:
   
      EnergyAnalyzer(Simulation& simulation);
   
      virtual ~EnergyAnalyzer()
      {} 
   
      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* pairAveragePtr_;
      #ifdef SIMP_BOND
      Average* bondAveragePtr_;
      #endif
      #ifdef SIMP_ANGLE
      Average* angleAveragePtr_;
      #endif
      #ifdef SIMP_DIHEDRAL
      Average* dihedralAveragePtr_;
      #endif
      #ifdef SIMP_EXTERNAL
      Average* externalAveragePtr_;
      #endif

      // Number of sample per block average
      int nSamplePerBlock_;

      long isInitialized_;
   
   };

}
#endif