BALL::CHPISlick Class Reference

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

Inheritance diagram for BALL::CHPISlick:

Classes
class	AromaticRing
class	CHGroup
struct	Default
struct	Option

Public Member Functions
Constructors and Destructors
	CHPISlick ()
	CHPISlick (ScoringFunction &sf)
	CHPISlick (const CHPISlick &chpi)
virtual	~CHPISlick ()
Assignment
const CHPISlick &	operator= (const CHPISlick &chpi)
virtual void	clear ()
Predicates.
bool	operator== (const CHPISlick &chpi) const
Public Member Functions inherited from BALL::ScoringComponent
	ScoringComponent ()
	ScoringComponent (const ScoringComponent &sc)
	ScoringComponent (ScoringFunction &sf)
void	selectBaseFunction (String function)
virtual	~ScoringComponent ()
virtual void	setupLigand ()
ScoringFunction *	getScoringFunction () const
void	setScoringFunction (ScoringFunction &sf)
String	getName () const
void	setName (const String &name)
const String &	getTypeName ()
double	getRawScore () const
double	getScaledScore () const
virtual void	setLigandIntraMolecular (bool b)
bool	isLigandIntraMolecular ()
bool	isGridable ()
bool	isAtomPairwise ()
void	setCoefficient (const double &coeff)
const double &	getCoefficient ()
void	setNormalizationParameters (double stddev, double mean)
void	getNormalizationParameters (double &stddev, double &mean)
bool	isEnabled ()
void	enable ()
void	disable ()

Setup Methods
Options	options
virtual bool	setup ()
void	update (const vector< std::pair< Atom *, Atom * > > &)
virtual double	updateScore ()

Additional Inherited Members
Protected Member Functions inherited from BALL::ScoringComponent
double	scaleScore (double score) const
Protected Attributes inherited from BALL::ScoringComponent
bool	ligand_intra_molecular_
bool	gridable_
bool	atom_pairwise_
ScoringFunction *	scoring_function_
ScoringBaseFunction *	base_function_
double	score_
double	coefficient_
double	stddev_
double	mean_
bool	enabled_
String	type_name_

Detailed Description

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

Definition at line 16 of file CHPISlick.h.

Constructor & Destructor Documentation

BALL::CHPISlick::CHPISlick

(

)

Default constructor.

BALL::CHPISlick::CHPISlick

(

ScoringFunction &

sf

)

Constructor.

BALL::CHPISlick::CHPISlick

(

const CHPISlick &

chpi

)

Copy constructor

virtual BALL::CHPISlick::~CHPISlick ( )

virtual

Destructor.

Member Function Documentation

virtual void BALL::CHPISlick::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

const CHPISlick& BALL::CHPISlick::operator=

(

const CHPISlick &

chpi

)

Assignment.

bool BALL::CHPISlick::operator==

(

const CHPISlick &

chpi

)

const

virtual bool BALL::CHPISlick::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

void BALL::CHPISlick::update ( const vector< std::pair< Atom *, Atom * > > &  pair_vector )

virtual

Update this ScoringComponent using the given atom-pairs.
This function should be overloaded by all ScoringComponents

Reimplemented from BALL::ScoringComponent.

virtual double BALL::CHPISlick::updateScore ( )

virtual

Calculate CH_PI interaction score

Reimplemented from BALL::ScoringComponent.

Member Data Documentation

Options BALL::CHPISlick::options

Definition at line 273 of file CHPISlick.h.