rpc/fts/analyzer/BinaryStructureFactorGrid.h

#ifndef RPC_BINARY_STRUCTURE_FACTOR_GRID_H
#define RPC_BINARY_STRUCTURE_FACTOR_GRID_H
 
/*
* PSCF - Polymer Self-Consistent Field
*
* Copyright 2015 - 2025, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/
 
#include "Analyzer.h"                             // base class
 
#include <util/containers/DArray.h>               // member
#include <util/accumulators/Average.h>            // member
#include <prdc/cpu/RField.h>                      // member
#include <prdc/cpu/RFieldDft.h>                   // member
#include <map>                                    // member
 
#include <string>
#include <iostream>
#include <vector>
 
namespace Pscf {
namespace Rpc {
 
   template <int D> class System;
   template <int D> class Simulator;
 
   using namespace Util;
   using namespace Pscf::Prdc::Cpu;

   template <int D>
   class BinaryStructureFactorGrid : public Analyzer<D>
   {
 
   public:

      BinaryStructureFactorGrid(Simulator<D>& simulator, System<D>& system);

      ~BinaryStructureFactorGrid(){};

      void readParameters(std::istream& in);
      
      void setup();
   
      void sample(long iStep);

      void output();
      
      void computeStructureFactor();
      
      void averageStructureFactor();
   
   protected:

      std::ofstream outputFile_;
      
      std::string filename_;

      const Average& accumulator(int i) const;
      
      DArray<double> structureFactors_;
   
      int nWave_;

      Simulator<D>* simulatorPtr_;     
      
      System<D>* systemPtr_; 
            
      System<D>& system();
      
      Simulator<D>& simulator();
      
      using ParamComposite::setClassName;
      using ParamComposite::readOptional;
      using ParamComposite::readDArray;
      using Analyzer<D>::interval;
      using Analyzer<D>::isAtInterval;
      using Analyzer<D>::outputFileName;
      using Analyzer<D>::setClassName;
      using Analyzer<D>::readInterval;
      using Analyzer<D>::readOutputFileName;
 
   private:

      bool isInitialized_;
      
      int nSamplePerBlock_;

      IntVec<D> kMeshDimensions_;

      int kSize_;

      DArray<Average> accumulators_;
      
      DArray< RFieldDft<D> > wKGrid_;

      RField<D> wm_;

      RFieldDft<D> wk_;

      std::vector<double> qList_;
      
      std::map<double, double> averageSMap_;
 
   };
   
   // Get the parent system.
   template <int D>
   inline System<D>& BinaryStructureFactorGrid<D>::system()
   {  return *systemPtr_; }
   
   //Get parent Simulator object.
   template <int D>
   inline Simulator<D>& BinaryStructureFactorGrid<D>::simulator()
   {  return *simulatorPtr_; }
 
   #ifndef RPC_BINARY_STRUCTURE_FACTOR_GRID_TPP
   // Suppress implicit instantiation
   extern template class BinaryStructureFactorGrid<1>;
   extern template class BinaryStructureFactorGrid<2>;
   extern template class BinaryStructureFactorGrid<3>;
   #endif
 
}
}
#endif