BALL::CHPI Class Reference

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

Inheritance diagram for BALL::CHPI:

Classes
class	AromaticRing
class	CHGroup
struct	Default
struct	Option

Public Member Functions
Constructors and Destructors
virtual	~CHPI ()
Assignment
const CHPI &	operator= (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 ()
ScoringFunction *	getScoringFunction () 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< CHGroup >	all_CH_groups_
std::vector< AromaticRing >	all_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
ScoringFunction *	scoring_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.