BALL  1.5.0
gridAnalysis.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 #ifndef BALL_DOCKING_COMMON_GRIDANALYSIS_H
6 #define BALL_DOCKING_COMMON_GRIDANALYSIS_H
7 
8 #ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
10 #endif
11 
12 #ifndef BALL_DATATYPE_REGULARDATA3D_H
14 #endif
15 
16 #include <map>
17 
18 namespace BALL
19 {
21  {
22  public:
23  GridAnalysis(ScoringFunction* sf, AtomContainer* probe_group);
24 
25  void setResolution(const double& resolution);
26 
27  void enableSavingBestPoses(Size number_best_poses);
28 
29  RegularData3D* calculate();
30 
31  std::list<AtomContainer*> getBestPoses();
32 
33  protected:
34  typedef std::multimap<double, std::pair<Vector3, Vector3> > PoseList;
35 
37  void moveProbeGroup_(const Vector3& destination);
38 
41  void rotateProbeGroup_(int axis, int degree);
42 
44 
46 
47  double resolution_;
48 
50 
53 
55 
58 
60 
61  };
62 }
63 
64 #endif // BALL_DOCKING_COMMON_GRIDANALYSIS_H
BALL::GridAnalysis::best_poses_
PoseList best_poses_
Definition: gridAnalysis.h:57
BALL::GridAnalysis::border_
Size border_
Definition: gridAnalysis.h:59
BALL::TRegularData3D< float >
BALL::GridAnalysis::scoring_function_
ScoringFunction * scoring_function_
Definition: gridAnalysis.h:43
BALL::AtomContainer
Definition: atomContainer.h:29
BALL::GridAnalysis::resolution_
double resolution_
Definition: gridAnalysis.h:47
BALL
Definition: constants.h:12
BALL::GridAnalysis::origin_
Vector3 origin_
Definition: gridAnalysis.h:49
BALL::GridAnalysis::PoseList
std::multimap< double, std::pair< Vector3, Vector3 > > PoseList
Definition: gridAnalysis.h:34
BALL_SIZE_TYPE
BALL::TVector3< float >
BALL::GridAnalysis::no_best_poses_
Size no_best_poses_
Definition: gridAnalysis.h:54
BALL::GridAnalysis::center_
Vector3 center_
Definition: gridAnalysis.h:52
scoringFunction.h
BALL::GridAnalysis
Definition: gridAnalysis.h:20
regularData3D.h
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::GridAnalysis::probe_group_
AtomContainer probe_group_
Definition: gridAnalysis.h:45
BALL::ScoringFunction
Definition: scoringFunction.h:28