PairEnergy.h

#ifndef TOOLS_PAIR_ENERGY_H
#define TOOLS_PAIR_ENERGY_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 <tools/analyzers/Analyzer.h>       // base class 
#include <tools/neighbor/CellList.h>        // member
#include <simp/interaction/pair/LJPair.h>   // member
#include <tools/neighbor/CellList.h>        // member
#include <util/containers/GArray.h>         // member

namespace Tools
{

   class PairEnergy : public Analyzer
   {
   public:

      PairEnergy(Configuration &configuration);

      PairEnergy(Processor &processor);

      PairEnergy(Configuration &configuration, FileMaster& fileMaster);

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

      virtual void setup();

      virtual void sample(long iStep);

      virtual void output();

   private:

      typedef Simp::LJPair Interaction;

      // TODO: Generalize to other interaction types

      std::ofstream outputFile_;
      
      Interaction interaction_;

      CellList cellList_;

      double cutoff_;

      int atomCapacity_;

      int isInitialized_;

      GArray<int> timesteps_;

      GArray<double> energies_;

   };

}
#endif