5 #ifndef BALL_DOCKING_COMMON_GRIDANALYSIS_H
6 #define BALL_DOCKING_COMMON_GRIDANALYSIS_H
8 #ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
12 #ifndef BALL_DATATYPE_REGULARDATA3D_H
34 typedef std::multimap<double, std::pair<Vector3, Vector3> >
PoseList;
GridAnalysis(ScoringFunction *sf, AtomContainer *probe_group)
RegularData3D * calculate()
void enableSavingBestPoses(Size number_best_poses)
void moveProbeGroup_(const Vector3 &destination)
AtomContainer probe_group_
std::multimap< double, std::pair< Vector3, Vector3 > > PoseList
ScoringFunction * scoring_function_
void rotateProbeGroup_(int axis, int degree)
std::list< AtomContainer * > getBestPoses()
void setResolution(const double &resolution)