mcMd/analyzers/system/VanHove.h

#ifndef MCMD_VAN_HOVE_H
#define MCMD_VAN_HOVE_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/containers/DArray.h>             // member template
#include <util/accumulators/AutoCorr.h>         // member template parameter
#include <util/space/Vector.h>                  // member template parameter

#include <util/global.h>

#include <iostream>
#include <complex>

namespace McMd
{

   using namespace Util;

   class VanHove : public SystemAnalyzer<System>
   {
   public:

      VanHove(System &system);

      ~VanHove();

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

      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 setup();
   
      void sample(long iStep);

      virtual void output();

   private:

      std::ofstream outputFile_;

      DArray< AutoCorr< std::complex<double>, std::complex<double> >  >
              accumulators_;

      DArray< std::complex<double> >  fourierModes_;

      DArray<IntVector>  waveIntVectors_;

      DArray<Vector>  waveVectors_;

      DArray<double>  atomTypeCoeffs_;

      int  nWave_;

      int  nBuffer_;

      int  nSample_;

      int  nAtomType_;

      bool isInitialized_;

      void makeWaveVectors();

   };

   /*
   * Serialize to/from an archive. 
   */
   template <class Archive>
   void VanHove::serialize(Archive& ar, const unsigned int version)
   {
      Analyzer::serialize(ar, version);
      ar & nAtomType_;
      ar & atomTypeCoeffs_;
      ar & nBuffer_;
      ar & nWave_;
      ar & waveIntVectors_;
      ar & accumulators_;
      ar & nSample_;
   }

}
#endif