MdCoulombPotential.h

#ifndef MD_COULOMB_POTENTIAL_H
#define MD_COULOMB_POTENTIAL_H

/*
* Simpatico - Simulation Package for Polymeric and Molecular Liquids
*
* Copyright 2010 - 2012, David Morse (morse012@umn.edu)
* Distributed under the terms of the GNU General Public License.
*/

#include <util/param/ParamComposite.h>                   // base class
#include <mcMd/potentials/coulomb/EwaldRSpaceAccumulator.h>  // member
#include <util/misc/Setable.h>                           // member template
#include <util/space/Tensor.h>                           // template parameter

#include <complex>

namespace McMd
{

   using namespace Util;

   class MdCoulombPotential : public ParamComposite
   {

   public:

      MdCoulombPotential();

      virtual ~MdCoulombPotential();

      virtual void set(std::string name, double value);
   

      virtual double get(std::string name) const;



      bool hasWaves();

      virtual void makeWaves() = 0;

      void unsetWaves();

      virtual int nWave() const = 0;



      virtual void addForces() = 0;

      virtual void computeEnergy() = 0;

      virtual void unsetEnergy();

      double kSpaceEnergy();

      double rSpaceEnergy();

      double energy();



      virtual void computeStress() = 0;
   
      virtual void unsetStress();

      Tensor kSpaceStress();

      Tensor rSpaceStress();

      Tensor stress();

      void computeStress(Tensor& stress);

      void computeStress(Vector& pressures);

      double pressure();

      void computeStress(double& pressure);


   protected:

      EwaldRSpaceAccumulator rSpaceAccumulator_;

      Setable<double> kSpaceEnergy_;

      Setable<Tensor> kSpaceStress_;

      bool isInitialized_;

      bool hasWaves_;

   };

   /*
   * Are wavevectors and k-space potential up to date?
   */
   inline
   bool MdCoulombPotential::hasWaves()
   {  return hasWaves_; }

} 
#endif