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

Inheritance diagram for BALL::Polarity:

Public Member Functions
Constructors and Destructors
	Polarity (ScoringFunction &sf)

	Polarity (const Polarity &bp)

virtual	~Polarity ()

Assignment
const Polarity &	operator= (const Polarity &bp)

void	clear ()

Setup Methods
bool	setup ()

void	setupLigand ()

Accessors
double	updateScore ()

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

Public Member Functions inherited from BALL::ScoringComponent
	ScoringComponent ()

	ScoringComponent (const ScoringComponent &sc)

	ScoringComponent (ScoringFunction &sf)

void	selectBaseFunction (String function)

virtual	~ScoringComponent ()

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 ()

Static Public Attributes
static const double	POL_ES_THRESHOLD

static const double	LIP_ES_THRESHOLD

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

Fresno buried polar component. { Definition:} {BALL/DOCKING/SCORING_COMPONENTS/buriedPolar.h}

Definition at line 19 of file polarity.h.

Constructor & Destructor Documentation

BALL::Polarity::Polarity ( ScoringFunction & sf )

Constructor.

BALL::Polarity::Polarity ( const Polarity & bp )

Copy constructor

virtual BALL::Polarity::~Polarity ( )

virtual

Destructor.

Member Function Documentation

void BALL::Polarity::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

const Polarity& BALL::Polarity::operator= ( const Polarity & bp )

Assignment.

bool BALL::Polarity::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

void BALL::Polarity::setupLigand ( )

virtual

Function that needs to be called once for every new ligand.
The default implementation of this base class does nothing and should be overloaded by derived classes if necessary.

Reimplemented from BALL::ScoringComponent.

void BALL::Polarity::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.

double BALL::Polarity::updateScore ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.