BALL  1.5.0
rescoring1D.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_FUNCTIONS_RESCORING1D_H
7 #define BALL_SCORING_FUNCTIONS_RESCORING1D_H
8 
10 
11 namespace BALL
12 {
14  {
15  public:
16  Rescoring1D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
17 
18  protected:
19  void setup_();
20  const Protein* protein_;
21  void generateScoreContributions_(vector<vector<double> >* matrix, vector<double>* v);
22  };
23 }
24 
25 #endif
BALL::Rescoring
Definition: rescoring.h:17
BALL::Options
Definition: options.h:46
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringFunction
Definition: scoringFunction.h:28
BALL::Rescoring1D::protein_
const Protein * protein_
Definition: rescoring1D.h:20
rescoring.h
BALL::AtomContainer
Definition: atomContainer.h:29
BALL
Definition: constants.h:12
BALL::String
Definition: string.h:56
BALL::Protein
Definition: protein.h:28
BALL::Rescoring1D
Definition: rescoring1D.h:13