BALL 1.5.0
Loading...
Searching...
No Matches
gridAnalysis.h
Go to the documentation of this file.
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
18namespace BALL
19{
21 {
22 public:
24
25 void setResolution(const double& resolution);
26
27 void enableSavingBestPoses(Size number_best_poses);
28
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
48
50
53
55
58
60
61 };
62}
63
64#endif // BALL_DOCKING_COMMON_GRIDANALYSIS_H
GridAnalysis(ScoringFunction *sf, AtomContainer *probe_group)
void enableSavingBestPoses(Size number_best_poses)
void moveProbeGroup_(const Vector3 &destination)
std::list< AtomContainer * > getBestPoses()
AtomContainer probe_group_
ScoringFunction * scoring_function_
std::multimap< double, std::pair< Vector3, Vector3 > > PoseList
RegularData3D * calculate()
void rotateProbeGroup_(int axis, int degree)
void setResolution(const double &resolution)
#define BALL_EXPORT