MMScoring.h

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

#ifndef BALL_SCORING_FUNCTIONS_MMSCORING_H
#define BALL_SCORING_FUNCTIONS_MMSCORING_H

#include <BALL/SCORING/COMMON/diffScoringFunction.h>
#include <BALL/MOLMEC/AMBER/amber.h>


namespace BALL
{
  class BALL_EXPORT MMScoring : public DifferentiableScoringFunction
  {
    public:
      MMScoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options);

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

    protected:
      void setup();

      double getES();

      ForceFieldParameters forcefield_parameters_;
  };
}

#endif // BALL_SCORING_FUNCTIONS_MMSCORING_H