BALL  1.5.0
Public Member Functions | Protected Types | Protected Member Functions | Protected Attributes | List of all members
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)
 
RegularData3Dcalculate ()
 
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

ScoringFunctionscoring_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

◆ PoseList

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

Definition at line 34 of file gridAnalysis.h.

Constructor & Destructor Documentation

◆ GridAnalysis()

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

Member Function Documentation

◆ calculate()

RegularData3D* BALL::GridAnalysis::calculate ( )

◆ enableSavingBestPoses()

void BALL::GridAnalysis::enableSavingBestPoses ( Size  number_best_poses)

◆ getBestPoses()

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

◆ moveProbeGroup_()

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

Translate probe_group_ to the given destination.

◆ rotateProbeGroup_()

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

Rotates probe_group_ around a specified axis.

Parameters
axis0 == rotation around X axis, 1 == rotation around Y axis, 2 == rotation around Z axis

◆ setResolution()

void BALL::GridAnalysis::setResolution ( const double resolution)

Member Data Documentation

◆ best_poses_

PoseList BALL::GridAnalysis::best_poses_
protected

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

Definition at line 57 of file gridAnalysis.h.

◆ border_

Size BALL::GridAnalysis::border_
protected

Definition at line 59 of file gridAnalysis.h.

◆ center_

Vector3 BALL::GridAnalysis::center_
protected

the current geometrical center of the probe group

Definition at line 52 of file gridAnalysis.h.

◆ no_best_poses_

Size BALL::GridAnalysis::no_best_poses_
protected

Definition at line 54 of file gridAnalysis.h.

◆ origin_

Vector3 BALL::GridAnalysis::origin_
protected

Definition at line 49 of file gridAnalysis.h.

◆ probe_group_

AtomContainer BALL::GridAnalysis::probe_group_
protected

Definition at line 45 of file gridAnalysis.h.

◆ resolution_

double BALL::GridAnalysis::resolution_
protected

Definition at line 47 of file gridAnalysis.h.

◆ scoring_function_

ScoringFunction* BALL::GridAnalysis::scoring_function_
protected

Definition at line 43 of file gridAnalysis.h.