Loading...
Searching...
No Matches
gridAnalysis.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_DOCKING_COMMON_GRIDANALYSIS_H
#define BALL_DOCKING_COMMON_GRIDANALYSIS_H
#ifndef BALL_SCORING_COMMON_SCORINGFUNCTION_H
#include <BALL/SCORING/COMMON/scoringFunction.h>
#endif
#ifndef BALL_DATATYPE_REGULARDATA3D_H
#include <BALL/DATATYPE/regularData3D.h>
#endif
#include <map>
namespace BALL
{
class BALL_EXPORT GridAnalysis
{
public:
GridAnalysis(ScoringFunction* sf, AtomContainer* probe_group);
void setResolution(const double& resolution);
void enableSavingBestPoses(Size number_best_poses);
RegularData3D* calculate();
std::list<AtomContainer*> getBestPoses();
protected:
typedef std::multimap<double, std::pair<Vector3, Vector3> > PoseList;
void moveProbeGroup_(const Vector3& destination);
void rotateProbeGroup_(int axis, int degree);
ScoringFunction* scoring_function_;
AtomContainer probe_group_;
double resolution_;
Vector3 origin_;
Vector3 center_;
Size no_best_poses_;
PoseList best_poses_;
Size border_;
};
}
#endif // BALL_DOCKING_COMMON_GRIDANALYSIS_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::GridAnalysis::origin_
Vector3 origin_
Definition gridAnalysis.h:49
BALL::GridAnalysis::center_
Vector3 center_
Definition gridAnalysis.h:52
BALL::GridAnalysis::border_
Size border_
Definition gridAnalysis.h:59
BALL::GridAnalysis::GridAnalysis
GridAnalysis(ScoringFunction *sf, AtomContainer *probe_group)
BALL::GridAnalysis::resolution_
double resolution_
Definition gridAnalysis.h:47
BALL::GridAnalysis::no_best_poses_
Size no_best_poses_
Definition gridAnalysis.h:54
BALL::GridAnalysis::best_poses_
PoseList best_poses_
Definition gridAnalysis.h:57
BALL::GridAnalysis::enableSavingBestPoses
void enableSavingBestPoses(Size number_best_poses)
BALL::GridAnalysis::moveProbeGroup_
void moveProbeGroup_(const Vector3 &destination)
BALL::GridAnalysis::getBestPoses
std::list< AtomContainer * > getBestPoses()
BALL::GridAnalysis::probe_group_
AtomContainer probe_group_
Definition gridAnalysis.h:45
BALL::GridAnalysis::PoseList
std::multimap< double, std::pair< Vector3, Vector3 > > PoseList
Definition gridAnalysis.h:34
BALL::GridAnalysis::scoring_function_
ScoringFunction * scoring_function_
Definition gridAnalysis.h:43
BALL::GridAnalysis::calculate
RegularData3D * calculate()
BALL::GridAnalysis::rotateProbeGroup_
void rotateProbeGroup_(int axis, int degree)
BALL::GridAnalysis::setResolution
void setResolution(const double &resolution)
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::RegularData3D
TRegularData3D< float > RegularData3D
Definition regularData3D.h:515
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
regularData3D.h
scoringFunction.h