ddMd/potentials/dihedral/DihedralPotential.h

#ifndef DDMD_DIHEDRAL_POTENTIAL_H
#define DDMD_DIHEDRAL_POTENTIAL_H

#include <ddMd/potentials/Potential.h>       // base class
#include <simp/boundary/Boundary.h>          // typedef

#include <iostream>

/*
* 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.
*/

namespace DdMd
{

   class Simulation;
   template <int N> class GroupStorage;

   using namespace Util;
   using namespace Simp;

   class DihedralPotential  : public Potential
   {

   public:

      DihedralPotential(Simulation& simulation);

      DihedralPotential();

      ~DihedralPotential();

      void associate(Boundary& boundary, GroupStorage<4>& storage);



      virtual void setNDihedralType(int nDihedralType) = 0;
  
      virtual double 
      dihedralEnergy(const Vector& R1, const Vector& R2, const Vector& R3,
                     int type) const = 0;
 
      virtual void 
      dihedralForce(const Vector& R1, const Vector& R2, const Vector& R3,
                    Vector& F1, Vector& F2, Vector& F3, int type) const = 0;

      virtual void set(std::string name, int type, double value) = 0;

      virtual double get(std::string name, int type) const = 0;

      virtual std::string interactionClassName() const = 0;


   protected:

      Boundary& boundary() const;

      GroupStorage<4>& storage() const;

   private:

      // Pointer to associated Boundary object.
      Boundary* boundaryPtr_;

      // Pointer to associated GroupStorage<4> object.
      GroupStorage<4>* storagePtr_;

   };

   // Get boundary by reference.
   inline Boundary& DihedralPotential::boundary() const
   { return *boundaryPtr_; }

   // Get bond storage by reference.
   inline GroupStorage<4>& DihedralPotential::storage() const
   { return *storagePtr_; }

}
#endif