gridedPLP.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Marcel Schumann $
// ----------------------------------------------------
 
#ifndef BALL_SCORING_FUNCTIONS_GRIDEDPLP_H
#define BALL_SCORING_FUNCTIONS_GRIDEDPLP_H
 
#include <BALL/SCORING/COMMON/diffGridBasedScoring.h>
#include <BALL/MOLMEC/MMFF94/MMFF94.h>
 
namespace BALL
{
  class BALL_EXPORT GridedPLP : public DiffGridBasedScoring
  {
    public:
      GridedPLP(AtomContainer& receptor, AtomContainer& ligand, Options& options);
 
      GridedPLP(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
 
      void setLigand(AtomContainer* sys);
 
    protected:
      AtomTypes& getAtomTypes();
 
      void setup();
 
      void setAtomType(Atom* atom, const String& type_name);
 
      double getES();
 
      AtomTypes atom_types_;
  };
}
 
#endif // BALL_SCORING_FUNCTIONS_GRIDEDPLP_H