gridedMM.h

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

#ifndef BALL_SCORING_FUNCTIONS_GRIDEDMM_H
#define BALL_SCORING_FUNCTIONS_GRIDEDMM_H

#include <BALL/SCORING/COMMON/diffGridBasedScoring.h>
#include <BALL/MOLMEC/AMBER/amber.h>
#include <BALL/SCORING/COMPONENTS/electrostatic.h>

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

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

    protected:
      AtomTypes& getAtomTypes();

      void setup();

      double getES();

      ForceFieldParameters forcefield_parameters_;
  };
}

#endif // BALL_SCORING_FUNCTIONS_GRIDEDMM_H