BALL  1.4.1
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BALL::CHPI Class Reference

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

Inheritance diagram for BALL::CHPI:
BALL::ScoringComponent

Classes

class  AromaticRing
class  CHGroup
struct  Default
struct  Option

Public Member Functions

Constructors and Destructors
virtual ~CHPI ()
Assignment
const CHPIoperator= (const CHPI &chpi)
virtual void clear ()
Predicates.
bool operator== (const CHPI &chpi) const
- Public Member Functions inherited from BALL::ScoringComponent
 ScoringComponent ()
 ScoringComponent (const ScoringComponent &sc)
 ScoringComponent (ScoringFunction &sf)
virtual ~ScoringComponent ()
ScoringFunctiongetScoringFunction () const
void setScoringFunction (ScoringFunction &sf)
String getName () const
void setName (const String &name)
virtual double getScore () const

Setup Methods

Options options
std::vector< std::pair< const
AromaticRing *, const CHGroup * > > 
possible_interactions_
std::vector< CHGroupall_CH_groups_
std::vector< AromaticRingall_aromatic_rings_
float CX_distance_upper_
float CHX_angle_lower_
float HX_projected_distance_lower_
float HX_projected_distance_upper_
float distance_tolerance_
float angle_tolerance_
float limit_
Size verbosity_
bool write_interactions_file_
virtual bool setup ()
virtual double calculateScore ()

Additional Inherited Members

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

Detailed Description

SLICK ringstacking component. { Definition:} {BALL/SCORING/COMPONENTS/CHPI.h}

Definition at line 18 of file CHPI.h.

Constructor & Destructor Documentation

virtual BALL::CHPI::~CHPI ( )
virtual

Default constructor.Constructor.Copy constructorDestructor.

Member Function Documentation

virtual double BALL::CHPI::calculateScore ( )
virtual

Reimplemented from BALL::ScoringComponent.

virtual void BALL::CHPI::clear ( )
virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

const CHPI& BALL::CHPI::operator= ( const CHPI chpi)

Assignment.

bool BALL::CHPI::operator== ( const CHPI chpi) const
virtual bool BALL::CHPI::setup ( )
virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

Member Data Documentation

std::vector<AromaticRing> BALL::CHPI::all_aromatic_rings_
private

Definition at line 284 of file CHPI.h.

std::vector<CHGroup> BALL::CHPI::all_CH_groups_
private

Definition at line 281 of file CHPI.h.

float BALL::CHPI::angle_tolerance_
private

Definition at line 301 of file CHPI.h.

float BALL::CHPI::CHX_angle_lower_
private

Definition at line 290 of file CHPI.h.

float BALL::CHPI::CX_distance_upper_
private

Definition at line 287 of file CHPI.h.

float BALL::CHPI::distance_tolerance_
private

Definition at line 300 of file CHPI.h.

float BALL::CHPI::HX_projected_distance_lower_
private

Definition at line 293 of file CHPI.h.

float BALL::CHPI::HX_projected_distance_upper_
private

Definition at line 296 of file CHPI.h.

float BALL::CHPI::limit_
private

Definition at line 305 of file CHPI.h.

Options BALL::CHPI::options

Definition at line 272 of file CHPI.h.

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

Definition at line 278 of file CHPI.h.

Size BALL::CHPI::verbosity_
private

Definition at line 308 of file CHPI.h.

bool BALL::CHPI::write_interactions_file_
private

Definition at line 312 of file CHPI.h.