BALL  1.5.0
PBScoring.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_FUNCTIONS_PBSCORING_H
7 #define BALL_SCORING_FUNCTIONS_PBSCORING_H
8 
10 
11 
12 namespace BALL
13 {
15  {
16  public:
18  PBScoring(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options);
19 
20  PBScoring(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
21 
22  protected:
23  void setup();
24 
25  double getES();
26  };
27 }
28 
29 #endif // BALL_SCORING_FUNCTIONS_PBSCORING_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Options
Definition: options.h:48
BALL::AtomContainer
Definition: atomContainer.h:32
BALL
Definition: constants.h:13
BALL::PBScoring::getES
double getES()
BALL::PBScoring
Definition: PBScoring.h:15
BALL::TVector3< float >
BALL::PBScoring::setup
void setup()
BALL::PBScoring::PBScoring
PBScoring(AtomContainer &receptor, Vector3 &hashgrid_origin, Options &options)
scoringFunction.h
BALL::PBScoring::PBScoring
PBScoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options)
BALL::ScoringFunction
Definition: scoringFunction.h:29