PerturbDerivative.h

#ifdef MCMD_PERTURB
#ifndef MCMD_PERTURB_DERIVATIVE_H
#define MCMD_PERTURB_DERIVATIVE_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 template parameter
#include <util/accumulators/Average.h>          // member

#include <cstdio> 

namespace McMd
{

   using namespace Util;

   class PerturbDerivative : public SystemAnalyzer<System>
   {
   
   public:

      PerturbDerivative(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();

      /* 
      * Evaluate derivative and add to ensemble. 
      */
      virtual void sample(long iStep);
   
      virtual void output();

   private:

      std::ofstream outputFile_;

      Average  accumulator_;

      int nSamplePerBlock_;
      
      int parameterIndex_;
      
      bool    isInitialized_;
      
   };

   /*
   * Serialize to/from an archive. 
   */
   template <class Archive>
   void PerturbDerivative::serialize(Archive& ar, const unsigned int version)
   {
      Analyzer::serialize(ar, version);
      ar & nSamplePerBlock_;
      ar & parameterIndex_;
      ar & accumulator_;
   }

}
#endif   // ifndef PERTURB_DERIVATIVE_H
#endif   // ifdef  MCMD_PERTURB