BALL::GridAnalysis Class Reference

#include <BALL/DOCKING/COMMON/gridAnalysis.h>

Public Member Functions
	GridAnalysis (ScoringFunction *sf, AtomContainer *probe_group)
void	setResolution (const double &resolution)
void	enableSavingBestPoses (Size number_best_poses)
RegularData3D *	calculate ()
std::list< AtomContainer * >	getBestPoses ()

Protected Types
typedef std::multimap< double, std::pair< Vector3, Vector3 > >	PoseList

Protected Member Functions
void	moveProbeGroup_ (const Vector3 &destination)
void	rotateProbeGroup_ (int axis, int degree)

Protected Attributes
ScoringFunction *	scoring_function_
AtomContainer	probe_group_
double	resolution_
Vector3	origin_
Vector3	center_
Size	no_best_poses_
PoseList	best_poses_
Size	border_

Detailed Description

Definition at line 20 of file gridAnalysis.h.

Member Typedef Documentation

typedef std::multimap<double, std::pair<Vector3, Vector3> > BALL::GridAnalysis::PoseList

protected

Definition at line 34 of file gridAnalysis.h.

Constructor & Destructor Documentation

BALL::GridAnalysis::GridAnalysis	(	ScoringFunction *	sf,
		AtomContainer *	probe_group
	)

Member Function Documentation

RegularData3D* BALL::GridAnalysis::calculate

(

)

void BALL::GridAnalysis::enableSavingBestPoses

(

Size

number_best_poses

)

std::list<AtomContainer*> BALL::GridAnalysis::getBestPoses

(

)

void BALL::GridAnalysis::moveProbeGroup_ ( const Vector3 &  destination )

protected

Translate probe_group_ to the given destination.

void BALL::GridAnalysis::rotateProbeGroup_ ( int  axis, int  degree  )

protected

Rotates probe_group_ around a specified axis.

Parameters

axis	0 == rotation around X axis, 1 == rotation around Y axis, 2 == rotation around Z axis

void BALL::GridAnalysis::setResolution

(

const double &

resolution

)

Member Data Documentation

PoseList BALL::GridAnalysis::best_poses_

protected

contains pairs of < score, < position, rotation > > .

Definition at line 57 of file gridAnalysis.h.

Size BALL::GridAnalysis::border_

protected

Definition at line 59 of file gridAnalysis.h.

Vector3 BALL::GridAnalysis::center_

protected

the current geometrical center of the probe group

Definition at line 52 of file gridAnalysis.h.

Size BALL::GridAnalysis::no_best_poses_

protected

Definition at line 54 of file gridAnalysis.h.

Vector3 BALL::GridAnalysis::origin_

protected

Definition at line 49 of file gridAnalysis.h.

AtomContainer BALL::GridAnalysis::probe_group_

protected

Definition at line 45 of file gridAnalysis.h.

double BALL::GridAnalysis::resolution_

protected

Definition at line 47 of file gridAnalysis.h.

ScoringFunction* BALL::GridAnalysis::scoring_function_

protected

Definition at line 43 of file gridAnalysis.h.