ddMd/analyzers/scattering/StructureFactor.h

#ifndef DDMD_STRUCTURE_FACTOR_H
#define DDMD_STRUCTURE_FACTOR_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/DMatrix.h>              // member template
#include <util/containers/DArray.h>               // member template

#include <util/global.h>

#include <iostream>
#include <complex>

namespace DdMd
{

   using namespace Util;

   class StructureFactor : public Analyzer
   {

   public:

      static const int Samples = 100000;
      
      StructureFactor(Simulation& simulation);

      ~StructureFactor();

      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_;

      DMatrix<double> structureFactors_;
      
      DMatrix< std::complex<double> >  fourierModes_;

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

      DArray<IntVector>  waveIntVectors_;

      DArray<Vector>  waveVectors_;

      DMatrix<double>  modes_;

      int  nWave_;

      int  nMode_;

      int  nSample_;

      int  nAtomType_;

      bool isInitialized_;

      bool isFirstStep_;

      void makeWaveVectors();

   };

}
#endif