RDF.h

#ifndef MCMD_RDF_H
#define MCMD_RDF_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 <mcMd/analyzers/util/PairSelector.h>     // member
#include <util/accumulators/RadialDistribution.h>   // member
#include <util/containers/DArray.h>                 // member template

#include <util/global.h>

namespace McMd
{

   using namespace Util;

   class RDF : public SystemAnalyzer<System>
   {
   
   public:

      RDF(System &system);

      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();

      virtual void sample(long iStep);

      virtual void output();

   private:

      // Output file stream
      std::ofstream outputFile_;

      // RadialDistribution statistical accumulator
      RadialDistribution  accumulator_;

      DArray<double> typeNumbers_;

      PairSelector   selector_;

      double max_;

      double normSum_;

      int nBin_;

      int nAtomType_;

      bool    isInitialized_;

   };

   /*
   * Serialize to/from an archive. 
   */
   template <class Archive>
   void RDF::serialize(Archive& ar, const unsigned int version)
   {
      Analyzer::serialize(ar, version);
      ar & max_;
      ar & nBin_;
      ar & selector_;
      ar & accumulator_;
      ar & nAtomType_;
      ar & typeNumbers_;
      ar & normSum_;
   }

}
#endif