BALL  1.5.0
rescoring4D.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_FUNCTIONS_RESCORING4D_H
7 #define BALL_SCORING_FUNCTIONS_RESCORING4D_H
8 
10 
11 
12 namespace BALL
13 {
15  {
16  public:
17  Rescoring4D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
18 
19  protected:
21  void generateAtomScoreContributions_(const Atom* atom, vector<double>& contributions);
22  };
23 }
24 
25 #endif // BALL_SCORING_FUNCTIONS_RESCORING4D_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Options
Definition: options.h:48
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::Atom
Definition: atom.h:90
BALL::Rescoring4D::Rescoring4D
Rescoring4D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::Rescoring4D
Definition: rescoring4D.h:15
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL::Rescoring4D::generateAtomScoreContributions_
void generateAtomScoreContributions_(const Atom *atom, vector< double > &contributions)
rescoring3D.h
BALL::Rescoring3D
Definition: rescoring3D.h:16
BALL::ScoringFunction
Definition: scoringFunction.h:29