vanDerWaals.h

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

#ifndef BALL_SCORING_COMPONENTS_VANDERWAALS_H
#define BALL_SCORING_COMPONENTS_VANDERWAALS_H

#include <BALL/MOLMEC/AMBER/amberNonBonded.h>


namespace BALL
{
  class Electrostatic;

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

      VanDerWaals(Electrostatic* es);

      ~VanDerWaals();

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

      double updateScore();

      AmberNonBonded* getAmberNonBonded();

    private:
      bool do_calculations_;

      AmberNonBonded* amber_nb_;
  };
}


#endif // BALL_SCORING_COMPONENTS_VANDERWAALS_H