ddMd/analyzers/scattering/VanHove.h

#ifndef DDMD_VAN_HOVE_H
#define DDMD_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 <ddMd/analyzers/Analyzer.h>
#include <ddMd/simulation/Simulation.h>
#include <util/containers/DArray.h>             // member template
#include <util/containers/DMatrix.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 DdMd
{

   using namespace Util;

   class VanHove : public Analyzer
   {
   public:

      VanHove(Simulation &simulation);

      ~VanHove();

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

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

      virtual void save(Serializable::OArchive& ar);
  
      virtual void clear();
   
      void sample(long iStep);

      virtual void output();

   protected:

      std::ofstream outputFile_;

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

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

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

      DArray<IntVector>  waveIntVectors_;

      DArray<Vector>  waveVectors_;

      DArray<double>  atomTypeCoeffs_;

      int  nWave_;

      int  nBuffer_;

      int  nSample_;

      int  nAtomType_;

      bool isInitialized_;

      void makeWaveVectors();

   };

}
#endif