6 #ifndef BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
7 #define BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
Three-dimensional Hash Grid Class.
virtual void setLigand(AtomContainer *sys)
DiffGridBasedScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
void testOverlaps(Vector3 &position, HashGrid3< Atom * > *hashg=nullptr)
DiffGridBasedScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
void updatePrecalculatedScore(Size set)
virtual double updateScore()
~DiffGridBasedScoring()=default