diffGridBasedScoring.h

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

#ifndef BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
#define BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H

#include <BALL/SCORING/COMMON/gridBasedScoring.h>
#include <BALL/MOLMEC/COMMON/forceField.h>


namespace BALL
{
  class BALL_EXPORT DiffGridBasedScoring : public GridBasedScoring
  {
    public:
      DiffGridBasedScoring(AtomContainer& receptor, AtomContainer& ligand, Options& options);

      DiffGridBasedScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);

      ~DiffGridBasedScoring();

      virtual void setLigand(AtomContainer* sys);

      void update();

      virtual double updateScore();

      void testOverlaps(Vector3& position, HashGrid3<Atom*>* hashg = NULL);

    protected:
      //ForceField* force_field_;

      void updatePrecalculatedScore(Size set);

    private:

  };
}

#endif // BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H