EnergyEnsemble.h

#ifndef UTIL_ENERGY_ENSEMBLE_H
#define UTIL_ENERGY_ENSEMBLE_H

/*
* Util Package - C++ Utilities for Scientific Computation
*
* 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>
#include <util/archives/serialize.h>
#include <util/global.h>

namespace Simp
{

    using namespace Util;

   class EnergyEnsemble : public ParamComposite
   {

   public:

      enum Type{UNKNOWN, ADIABATIC, ISOTHERMAL};

      EnergyEnsemble(Type type = UNKNOWN);

      ~EnergyEnsemble();

      void  setTemperature(double temperature);

      virtual void readParameters(std::istream& in);

      virtual void loadParameters(Serializable::IArchive &ar);

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


      
      bool isAdiabatic() const;

      bool isIsothermal() const;

      double temperature() const;

      double beta() const;

      
      #ifdef UTIL_MPI

      static void commitMpiType();
      #endif

   private:

      double temperature_;

      double beta_;

      Type   type_;

   };

   std::istream& operator >> (std::istream& in, EnergyEnsemble::Type &type);

   std::ostream& 
   operator << (std::ostream& out, EnergyEnsemble::Type const & type);

   // Inline methods
 
   /*
   * Return the temperature.
   */
   inline double EnergyEnsemble::temperature() const
   {  return temperature_; }

   /*
   * Return the inverse temperature.
   */
   inline double EnergyEnsemble::beta() const
   {  return beta_; }

   /*
   * Return true if this is an adiabatic ensemble.
   */
   inline bool EnergyEnsemble::isAdiabatic() const
   { return (type_ == ADIABATIC); }

   /* 
   * Return true if this is an IsothermalEnsemble.
   */
   inline bool EnergyEnsemble::isIsothermal() const
   { return (type_ == ISOTHERMAL); }

   template <class Archive>
   inline 
   void serialize(Archive& ar, EnergyEnsemble::Type& data, 
                  const unsigned int version)
   {  serializeEnum(ar, data, version); }

}

#ifdef UTIL_MPI
#include <util/mpi/MpiTraits.h>
namespace Util 
{

   template <>
   class MpiTraits<Simp::EnergyEnsemble>
   {  
   public:  
      static MPI::Datatype type;       
      static bool hasType;             
   };

   template <>
   class MpiTraits<Simp::EnergyEnsemble::Type>
   {  
   public:  
      static MPI::Datatype type;       
      static bool hasType;             
   };

}
#endif

#endif