diffScoringFunction.h

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

#ifndef BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H
#define BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H

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


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

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

//      void updateForces();
//
//      /** updates ONLY forces between receptor and ligand */
//      void updateOnlyRecLigForces();

    private:
      //ForceField* force_field_;

  };
}

#endif // BALL_SCORING_COMMON_DIFFSCORINGFUNCTION_H