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diffGridBasedScoring.h
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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() = default;
virtual void setLigand(AtomContainer* sys);
void update();
virtual double updateScore();
void testOverlaps(Vector3& position, HashGrid3<Atom*>* hashg = nullptr);
protected:
//ForceField* force_field_;
void updatePrecalculatedScore(Size set);
};
}
#endif // BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::DiffGridBasedScoring::setLigand
virtual void setLigand(AtomContainer *sys)
BALL::DiffGridBasedScoring::update
void update()
BALL::DiffGridBasedScoring::DiffGridBasedScoring
DiffGridBasedScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::DiffGridBasedScoring::testOverlaps
void testOverlaps(Vector3 &position, HashGrid3< Atom * > *hashg=nullptr)
BALL::DiffGridBasedScoring::DiffGridBasedScoring
DiffGridBasedScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL::DiffGridBasedScoring::updatePrecalculatedScore
void updatePrecalculatedScore(Size set)
BALL::DiffGridBasedScoring::updateScore
virtual double updateScore()
BALL::DiffGridBasedScoring::~DiffGridBasedScoring
~DiffGridBasedScoring()=default
BALL::GridBasedScoring::GridBasedScoring
GridBasedScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL::HashGrid3
Three-dimensional Hash Grid Class.
Definition hashGrid.h:755
BALL::Options
Definition options.h:48
forceField.h
gridBasedScoring.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084