BALL  1.5.0
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 
13 namespace BALL
14 {
16  {
17  public:
19 
20  DiffGridBasedScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
21 
22  ~DiffGridBasedScoring() = default;
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
BALL::DiffGridBasedScoring
Definition: diffGridBasedScoring.h:16
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::DiffGridBasedScoring::testOverlaps
void testOverlaps(Vector3 &position, HashGrid3< Atom * > *hashg=nullptr)
BALL::DiffGridBasedScoring::updateScore
virtual double updateScore()
BALL::DiffGridBasedScoring::~DiffGridBasedScoring
~DiffGridBasedScoring()=default
BALL::Options
Definition: options.h:48
BALL::AtomContainer
Definition: atomContainer.h:32
forceField.h
BALL::GridBasedScoring
Definition: gridBasedScoring.h:22
BALL
Definition: constants.h:13
BALL::DiffGridBasedScoring::update
void update()
BALL::DiffGridBasedScoring::DiffGridBasedScoring
DiffGridBasedScoring(AtomContainer &receptor, AtomContainer &ligand, Options &options)
BALL_SIZE_TYPE
BALL::TVector3< float >
BALL::DiffGridBasedScoring::setLigand
virtual void setLigand(AtomContainer *sys)
gridBasedScoring.h
BALL::DiffGridBasedScoring::DiffGridBasedScoring
DiffGridBasedScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
BALL::DiffGridBasedScoring::updatePrecalculatedScore
void updatePrecalculatedScore(Size set)
BALL::HashGrid3
Three-dimensional Hash Grid Class.
Definition: hashGrid.h:755