McPairPotential.h

#ifndef MCMD_MC_PAIR_POTENTIAL_H
#define MCMD_MC_PAIR_POTENTIAL_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 <mcMd/simulation/SystemInterface.h>       // base class
#include <mcMd/potentials/pair/PairPotential.h>    // base class
#include <mcMd/neighbor/CellList.h>                // member

#include <util/global.h>

namespace McMd
{

   using namespace Util;

   class System;

   class McPairPotential : public ParamComposite, public PairPotential, 
                           public SystemInterface
   {

   public:

      McPairPotential(System& system);

      virtual ~McPairPotential();



      virtual double atomEnergy(const Atom& atom) const = 0;

      virtual double moleculeEnergy(const Molecule& molecule) const = 0;



      void buildCellList();

      void addAtom(Atom& atom);

      void deleteAtom(Atom& atom);

      void updateAtomCell(Atom &atom);

      void moveAtom(Atom& atom, const Vector &position);

      const CellList& cellList() const;


   protected:

      mutable CellList::NeighborArray neighbors_;

      CellList cellList_;

   };

   // Inline functions
  
   // Add an atom to CellList.
   inline void McPairPotential::addAtom(Atom &atom)
   {  cellList_.addAtom(atom); }

   // Delete an atom from the CellList.
   inline void McPairPotential::deleteAtom(Atom &atom)
   {  cellList_.deleteAtom(atom); }

   // Update the cell list to reflect a new Atom position.
   inline void McPairPotential::updateAtomCell(Atom &atom)
   {  cellList_.updateAtomCell(atom, atom.position()); }

   // Move atom to a new position.
   inline void McPairPotential::moveAtom(Atom &atom, const Vector &position)
   {
      atom.position() = position;
      cellList_.updateAtomCell(atom, position);
   }

   // Get the cellList by const reference.
   inline const CellList& McPairPotential::cellList() const
   { return cellList_; }

} 
#endif