BALL::Lipophilic Class Reference

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

Inheritance diagram for BALL::Lipophilic:

Classes
struct	Default
struct	Option

Public Member Functions
Constructors and Destructors
	Lipophilic (ScoringFunction &sf)
	Lipophilic (const Lipophilic &li)
virtual	~Lipophilic ()
Assignment
const Lipophilic &	operator= (const Lipophilic &li) throw ()
virtual void	clear () throw ()
Predicates.
bool	operator== (const Lipophilic &li) const throw ()
Setup Methods
bool	setup ()
void	setupLigand ()
Accessors
void	update (const AtomPairVector &pair_vector)
double	updateScore ()
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	update (const vector< std::pair< Atom *, Atom * > > &pair_vector)
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 ()

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 lipophilic component

Definition at line 17 of file lipophilic.h.

Constructor & Destructor Documentation

BALL::Lipophilic::Lipophilic

(

ScoringFunction &

sf

)

Constructor.

BALL::Lipophilic::Lipophilic

(

const Lipophilic &

li

)

Copy constructor

virtual BALL::Lipophilic::~Lipophilic ( )

virtual

Destructor.

Member Function Documentation

virtual void BALL::Lipophilic::clear ( ) throw ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

const Lipophilic& BALL::Lipophilic::operator=	(	const Lipophilic &	li	)
throw	(
	)

Assignment.

bool BALL::Lipophilic::operator==	(	const Lipophilic &	li	)	const
throw	(
	)

bool BALL::Lipophilic::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

void BALL::Lipophilic::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::Lipophilic::update

(

const AtomPairVector &

pair_vector

)

double BALL::Lipophilic::updateScore ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.