Perturbation.h

#ifndef MCMD_PERTURBATION_H
#define MCMD_PERTURBATION_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 <util/param/ParamComposite.h>  // Base class
#include <util/containers/DMatrix.h>    // member
#include <util/containers/DArray.h>     // member

namespace McMd
{

   using namespace Util;

   class Perturbation : public ParamComposite
   {

   public:

      Perturbation(int size, int rank);

      virtual ~Perturbation();



      void readParameters(std::istream& in);
 
      virtual void loadParameters(Serializable::IArchive& ar);

      virtual void save(Serializable::OArchive& ar);

      void setParameter(DArray<double> parameter);
      

     
      double parameter(int i, int id);
 
      int getNParameters() const;

      virtual double parameter(int i) const = 0;

      virtual double derivative(int i) const = 0;

      virtual double difference(DArray<double> iPartnerParameter) const = 0;


   protected:

      int size_;

      int rank_;

      int nParameters_;

      int mode_;

      DArray<double> parameter_;
      
      DArray<double> initialParameter_;
      
      DArray<double> finalParameter_;

      DMatrix<double> parameters_;

      virtual void setParameter() = 0;

   };

}

#endif  // ifndef PERTURBATION_H