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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);
/** Overloads ScoringFunction::update() so that receptor-ligand ScoringComponents will not be updated (because grid will be used instead) */
void update();
/** Overloads ScoringFunction::updateScore() so that the grid score is used to asses the current receptor-ligand interaction */
virtual double updateScore();
void testOverlaps(Vector3& position, HashGrid3<Atom*>* hashg = NULL);
protected:
//ForceField* force_field_;
/** update pairs and precalculates a score for one cell of a ScoreGrids
@param set the id of the ScoreGrid, whose HashGrid is to be used */
void updatePrecalculatedScore(Size set);
private:
};
}
#endif // BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
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