CompositionProfile.h

#ifndef MCMD_COMPOSITION_PROFILE_H
#define MCMD_COMPOSITION_PROFILE_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>    // base class template
#include <mcMd/simulation/System.h>               // base class template parameter
#include <util/accumulators/Distribution.h>      
#include <util/containers/DArray.h>               // member template

#include <util/global.h>

#include <iostream>

namespace McMd
{

   using namespace Util;
   class CompositionProfile : public SystemAnalyzer<System>
   {

   public:

      CompositionProfile(System &system);

      ~CompositionProfile();

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

      virtual void setup();
   
      void sample(long iStep);

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

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

      template <class Archive>
      void serialize(Archive &ar, const unsigned int version);


      virtual void output();

   protected:

      std::ofstream outputFile_;

      DArray<Distribution> accumulators_;
      
      DArray<IntVector> intVectors_;

      DArray<Vector> waveVectors_;

      // Array of log file descriptors
      DArray<std::ofstream> logFiles_;

      int  nDirection_;

      int  nSample_;

      int  nAtomType_;

      int nBins_;
     
      bool isFirstStep_;

      bool isInitialized_;

      DArray<Distribution> currentAccumulators_;

      void makeWaveVectors();


   };

   /*
   * Serialize to/from an archive. 
   */
   template <class Archive>
   void CompositionProfile::serialize(Archive& ar, const unsigned int version)
   {
      Analyzer::serialize(ar, version);
      ar & nDirection_;
      ar & intVectors_;
      ar & waveVectors_;
      ar & accumulators_;
      ar & nSample_;
      ar & nAtomType_;
   }

}
#endif