BALL 1.5.0
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diffGridBasedScoring.h
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1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
7#define BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
8
11
12
13namespace BALL
14{
16 {
17 public:
19
20 DiffGridBasedScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
21
23
24 virtual void setLigand(AtomContainer* sys);
25
27 void update();
28
30 virtual double updateScore();
31
32 void testOverlaps(Vector3& position, HashGrid3<Atom*>* hashg = nullptr);
33
34 protected:
35 //ForceField* force_field_;
36
40 };
41}
42
43#endif // BALL_SCORING_COMMON_DIFFGRIDBASEDSCORING_H
Three-dimensional Hash Grid Class.
Definition hashGrid.h:755
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()
#define BALL_EXPORT