BALL  1.5.0
rescoring3D.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_FUNCTIONS_RESCORING3D_H
7 #define BALL_SCORING_FUNCTIONS_RESCORING3D_H
8 
11 
12 
13 namespace BALL
14 {
16  {
17  public:
18 
19  Rescoring3D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
20 
21  std::list<std::pair<String, RegularData3D*> > generateRegularData3DGrids();
22 
23 
24  protected:
25 
26  void setup_();
27 
28  void generateScoreContributions_(Molecule* mol, std::vector<std::vector<double> >* matrix, std::vector<double>* v);
29 
31  virtual void generateAtomScoreContributions_(const Atom* atom, std::vector<double>& contributions);
32 
36  double resolution_;
38 
40  std::vector<String> reg3D_grid_names_;
41 
42  };
43 }
44 #endif
BALL::Rescoring3D::sizeX_
Size sizeX_
Definition: rescoring3D.h:33
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Rescoring3D::resolution_
double resolution_
Definition: rescoring3D.h:36
BALL::Rescoring3D::setup_
void setup_()
BALL::Options
Definition: options.h:48
BALL::Rescoring3D::generateScoreContributions_
void generateScoreContributions_(Molecule *mol, std::vector< std::vector< double > > *matrix, std::vector< double > *v)
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::Molecule
Definition: molecule.h:31
BALL::Rescoring3D::reg3D_grid_names_
std::vector< String > reg3D_grid_names_
Definition: rescoring3D.h:40
rescoring.h
BALL::Atom
Definition: atom.h:90
BALL::Rescoring
Definition: rescoring.h:18
BALL::String
Definition: string.h:57
BALL::Rescoring3D::origin_
Vector3 origin_
Definition: rescoring3D.h:37
BALL
Definition: constants.h:13
BALL_SIZE_TYPE
BALL::TVector3< float >
BALL::Rescoring3D::generateRegularData3DGrids
std::list< std::pair< String, RegularData3D * > > generateRegularData3DGrids()
regularData3D.h
BALL::Rescoring3D::sizeY_
Size sizeY_
Definition: rescoring3D.h:34
BALL::Rescoring3D::sizeZ_
Size sizeZ_
Definition: rescoring3D.h:35
BALL::Rescoring3D
Definition: rescoring3D.h:16
BALL::Rescoring3D::Rescoring3D
Rescoring3D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::Rescoring3D::generateAtomScoreContributions_
virtual void generateAtomScoreContributions_(const Atom *atom, std::vector< double > &contributions)
BALL::ScoringFunction
Definition: scoringFunction.h:29