RadiusGyration.h

#ifndef MCMD_RADIUS_GYRATION_H
#define MCMD_RADIUS_GYRATION_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>             // class template parameter
#include <util/accumulators/Average.h>          // member
#include <util/containers/DArray.h>             // member template
#include <util/space/Vector.h>                  // member template parameter

#include <cstdio> 
#include <cstring> 

namespace Simp {
   class Species;
}

namespace McMd
{

   using namespace Util;
   using namespace Simp;

   class RadiusGyration : public SystemAnalyzer<System>
   {
   
   public:

      RadiusGyration(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:

      std::ofstream outputFile_;

      Average  accumulator_;

      DArray<Vector> positions_;
   
      Species *speciesPtr_;
   
      int nSamplePerBlock_;

      int     speciesId_;
   
      int     nAtom_;
   
      bool    isInitialized_;

   };

   template <class Archive>
   void RadiusGyration::serialize(Archive& ar, const unsigned int version)
   {
      Analyzer::serialize(ar, version);
      ar & nSamplePerBlock_;
      ar & speciesId_;
      ar & nAtom_;
      ar & accumulator_;
      ar & positions_;
   }

}
#endif