electrostatic.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------

#ifndef BALL_SCORING_COMPONENTS_ELECTROSTATIC_H
#define BALL_SCORING_COMPONENTS_ELECTROSTATIC_H

#include <BALL/MOLMEC/AMBER/amberNonBonded.h>
#include <BALL/SCORING/COMMON/scoringComponent.h>

namespace BALL
{
  class VanDerWaals;

  class BALL_EXPORT Electrostatic : public ScoringComponent
  {
    public :
      Electrostatic(Options& options, ForceFieldParameters& forcefield_parameters);

      Electrostatic(VanDerWaals* vdw);

      ~Electrostatic();

      void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);

      double updateScore();

      AmberNonBonded* getAmberNonBonded();

    private:
      bool do_calculations_;

    protected:
      AmberNonBonded* amber_nb_;
  };
}

#endif // BALL_SCORING_COMPONENTS/ELECTROSTATIC_H