mcMd/potentials/dihedral/DihedralPotential.h

#ifndef MCMD_DIHEDRAL_POTENTIAL_H
#define MCMD_DIHEDRAL_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>
#include <mcMd/potentials/misc/EnergyCalculator.h>   // base class
#include <mcMd/potentials/misc/StressCalculator.h>   // base class

#include <string>

namespace Util
{
   class Vector;
   class Tensor;
}

namespace McMd
{

   using namespace Util;

   class Atom;

   class DihedralPotential : public ParamComposite,
                             public EnergyCalculator, public StressCalculator

   {

   public:

      DihedralPotential();

      virtual ~DihedralPotential();



      virtual
      double energy(const Vector& R1, const Vector& R2, const Vector& R3,
                    int type) const = 0;

      virtual
      void force(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;



      virtual void addForces() = 0;

      virtual double atomEnergy(const Atom& atom) const
      {
         UTIL_THROW("Unimplemented method");
         return 0.0; // Never reached, but avoids compiler warning.
      }

      // Prevent hiding of inherited function energy();
      using EnergyCalculator::energy;

   };

}
#endif