SpeciesMutator.h

#ifndef MCMD_SPECIES_MUTATOR_H
#define MCMD_SPECIES_MUTATOR_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/containers/DArray.h>    // member template
#include <util/param/Label.h>          // member
#include <mcMd/chemistry/Molecule.h>   // inline function

namespace McMd
{

   using namespace Util;

   class SpeciesMutator 
   {
   
   public:
   
      SpeciesMutator(); 

      virtual ~SpeciesMutator();



      virtual void readMoleculeState(std::istream& in, Molecule& molecule);

      virtual 
      void writeMoleculeState(std::ostream& out, const Molecule& molecule) const;

      virtual void setMoleculeState(Molecule& molecule, int stateId) = 0;

      void setWeight(int stateId, double weight);

      // Accessors

      int moleculeStateId(const Molecule& molecule) const;

      int nState() const;

      int stateOccupancy(int stateId) const;

      double stateWeight(int stateId) const;


      static const int NullStateId = -1;

   protected:

      void allocateSpeciesMutator(int nMolecule, int nState);

      void setMoleculeStateId(const Molecule& molecule, int stateId);

   private:

      DArray<double>  stateWeights_;

      DArray<int>  stateOccupancies_;

      DArray<int>  moleculeStateIds_;

      Label  stateIdLabel_;

      int  nState_;

   };

   // Inline method definitions
   
   /*
   * Get the state id for a molecule.
   */
   inline 
   int SpeciesMutator::moleculeStateId(const Molecule& molecule) const
   {  return moleculeStateIds_[molecule.id()]; }

   /*
   * Get the occupancy (number of molecules) in a specific internal state.
   */
   inline 
   int SpeciesMutator::stateOccupancy(int stateId) const
   {  return stateOccupancies_[stateId]; }

   /*
   * Get the number of possible internal states.
   */
   inline 
   int SpeciesMutator::nState() const
   {  return nState_; }

   /*
   * Get the statistical weight for a specific internal state.
   */
   inline 
   double SpeciesMutator::stateWeight(int stateId) const
   {  return stateWeights_[stateId]; }

   /*
   * Set the statistical weight for a specific internal state.
   */
   inline 
   void SpeciesMutator::setWeight(int stateId, double weight)
   {  stateWeights_[stateId] = weight; }

} 
#endif