BALL  1.4.1
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BALL::AromaticRingStacking Class Reference

#include <BALL/SCORING/COMPONENTS/aromaticRingStacking.h>

Inheritance diagram for BALL::AromaticRingStacking:
BALL::ScoringComponent

Classes

struct  Default
struct  Option

Public Member Functions

 AromaticRingStacking ()
 AromaticRingStacking (ScoringFunction &sf)
 AromaticRingStacking (const AromaticRingStacking &ars)
 ~AromaticRingStacking ()
virtual bool setup ()
virtual double calculateScore ()
- Public Member Functions inherited from BALL::ScoringComponent
 ScoringComponent ()
 ScoringComponent (const ScoringComponent &sc)
 ScoringComponent (ScoringFunction &sf)
virtual ~ScoringComponent ()
virtual void clear ()
ScoringFunctiongetScoringFunction () const
void setScoringFunction (ScoringFunction &sf)
String getName () const
void setName (const String &name)
virtual double getScore () const

Private Attributes

std::vector< std::pair< const
CHPI::AromaticRing *, const
CHPI::AromaticRing * > > 
possible_interactions_
std::vector< CHPI::AromaticRingreceptor_rings_
std::vector< CHPI::AromaticRingligand_rings_
float f2f_plane_distance_lower_
float f2f_plane_distance_upper_
float f2f_lateral_displacemant_lower_
float f2f_lateral_displacemant_upper_
float f2e_center_distance_lower_
float f2e_center_distance_upper_
float angle_tolerance_
float scoring_tolerance_

Additional Inherited Members

- Protected Attributes inherited from BALL::ScoringComponent
ScoringFunctionscoring_function_
double score_

Detailed Description

Definition at line 20 of file aromaticRingStacking.h.

Constructor & Destructor Documentation

BALL::AromaticRingStacking::AromaticRingStacking ( )
BALL::AromaticRingStacking::AromaticRingStacking ( ScoringFunction sf)
BALL::AromaticRingStacking::AromaticRingStacking ( const AromaticRingStacking ars)
BALL::AromaticRingStacking::~AromaticRingStacking ( )

Member Function Documentation

virtual double BALL::AromaticRingStacking::calculateScore ( )
virtual

Reimplemented from BALL::ScoringComponent.

virtual bool BALL::AromaticRingStacking::setup ( )
virtual

Reimplemented from BALL::ScoringComponent.

Member Data Documentation

float BALL::AromaticRingStacking::angle_tolerance_
private

Definition at line 92 of file aromaticRingStacking.h.

float BALL::AromaticRingStacking::f2e_center_distance_lower_
private

Definition at line 88 of file aromaticRingStacking.h.

float BALL::AromaticRingStacking::f2e_center_distance_upper_
private

Definition at line 89 of file aromaticRingStacking.h.

float BALL::AromaticRingStacking::f2f_lateral_displacemant_lower_
private

Definition at line 85 of file aromaticRingStacking.h.

float BALL::AromaticRingStacking::f2f_lateral_displacemant_upper_
private

Definition at line 86 of file aromaticRingStacking.h.

float BALL::AromaticRingStacking::f2f_plane_distance_lower_
private

Definition at line 83 of file aromaticRingStacking.h.

float BALL::AromaticRingStacking::f2f_plane_distance_upper_
private

Definition at line 84 of file aromaticRingStacking.h.

std::vector<CHPI::AromaticRing> BALL::AromaticRingStacking::ligand_rings_
private

Definition at line 81 of file aromaticRingStacking.h.

std::vector< std::pair<const CHPI::AromaticRing*, const CHPI::AromaticRing*> > BALL::AromaticRingStacking::possible_interactions_
private

Definition at line 77 of file aromaticRingStacking.h.

std::vector<CHPI::AromaticRing> BALL::AromaticRingStacking::receptor_rings_
private

Definition at line 79 of file aromaticRingStacking.h.

float BALL::AromaticRingStacking::scoring_tolerance_
private

Definition at line 96 of file aromaticRingStacking.h.