BALL::SLICKScore Class Reference

#include <BALL/SCORING/FUNCTIONS/slickScore.h>

Inheritance diagram for BALL::SLICKScore:

Classes
struct	Default
struct	Option

Public Member Functions
Constructors and Destructors
	SLICKScore ()
	SLICKScore (Molecule &protein, Molecule &ligand)
	SLICKScore (Molecule &protein, Molecule &ligand, const Options &options)
	SLICKScore (const SLICKScore &slick)
virtual	~SLICKScore ()
Assignment
const SLICKScore &	operator= (const SLICKScore &slick)
virtual void	clear ()
Setup Methods
virtual bool	specificSetup () throw ()
Accessors specific to the SLICKScore scoring function
double	getVDWScore () const
double	getCHPIScore () const
double	getPolarSolvationScore () const
double	getNonpolarSolvationScore () const
double	getHydrogenBondScore () const
Public Member Functions inherited from BALL::ScoringFunction
	ScoringFunction ()
	ScoringFunction (const ScoringFunction &sf)
	ScoringFunction (Molecule &receptor, Molecule &ligand)
	ScoringFunction (Molecule &receptor, Molecule &ligand, const Options &options)
virtual	~ScoringFunction ()
ScoringFunction &	operator= (const ScoringFunction &sf)
bool	setup ()
bool	setup (Molecule &receptor, Molecule &ligand)
bool	setup (Molecule &receptor, Molecule &ligand, const Options &options)
void	setMaximumNumberOfErrors (Size nr)
Size	getMaximumNumberOfErrors () const
void	setFirstMolecule (Molecule &molecule1)
Molecule *	getFirstMolecule () const
void	setSecondMolecule (Molecule &molecule2)
Molecule *	getSecondMolecule () const
void	setReceptor (Molecule &receptor)
Molecule *	getReceptor () const
void	setLigand (Molecule &ligand)
Molecule *	getLigand () const
void	setIntercept (double intercept)
double	getIntercept () const
void	setBaseFunction (ScoringBaseFunction &base_function)
	Set the instance of BaseFunction for the scoring function. More...
ScoringBaseFunction *	getBaseFunction () const
void	insertComponent (ScoringComponent *component, float coefficient=1.0f)
void	removeComponent (const ScoringComponent *component)
void	removeComponent (const String &name)
void	setCoefficient (const ScoringComponent *component, float coefficient)
void	setCoefficient (const String &name, float coefficient)
bool	getCoefficient (const ScoringComponent *component, float &coefficient) const
bool	getCoefficient (const String &name, float &coefficient) const
ScoringComponent *	getComponent (const String &name) const
	Return a pointer to a component in the components vector. More...
ScoringComponent *	getComponent (const Size index) const
	Return a pointer to a component in the components vector. More...
double	calculateScore ()
const HashSet< const Atom * > &	getUnassignedAtoms () const
HashSet< const Atom * > &	getUnassignedAtoms ()

Private Member Functions
void	registerComponents_ ()

Additional Inherited Members
Public Attributes inherited from BALL::ScoringFunction
Options	options
Protected Attributes inherited from BALL::ScoringFunction
Molecule *	molecule1_
Molecule *	molecule2_
String	name_
double	score_
double	intercept_
ScoringBaseFunction *	base_function_
std::vector< std::pair < ScoringComponent *, float > >	components_
HashSet< const Atom * >	unassigned_atoms_
Size	max_number_of_errors_
Size	number_of_errors_

Detailed Description

SLICKEnergy scoring function { Definition:} {BALL/SCORING/FUNCTIONS/slickScore.h}

Definition at line 27 of file slickScore.h.

Constructor & Destructor Documentation

BALL::SLICKScore::SLICKScore

(

)

Default constructor.

BALL::SLICKScore::SLICKScore	(	Molecule &	protein,
		Molecule &	ligand
	)

Construct a SLICKScore with pointers to protein and ligand

BALL::SLICKScore::SLICKScore	(	Molecule &	protein,
		Molecule &	ligand,
		const Options &	options
	)

Construct a SLICKScore with options.

BALL::SLICKScore::SLICKScore

(

const SLICKScore &

slick

)

Copy constructor

virtual BALL::SLICKScore::~SLICKScore ( )

virtual

Destructor

Member Function Documentation

virtual void BALL::SLICKScore::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringFunction.

double BALL::SLICKScore::getCHPIScore

(

)

const

double BALL::SLICKScore::getHydrogenBondScore

(

)

const

double BALL::SLICKScore::getNonpolarSolvationScore

(

)

const

double BALL::SLICKScore::getPolarSolvationScore

(

)

const

double BALL::SLICKScore::getVDWScore

(

)

const

const SLICKScore& BALL::SLICKScore::operator=

(

const SLICKScore &

slick

)

Assignment operator.

void BALL::SLICKScore::registerComponents_ ( )

private

virtual bool BALL::SLICKScore::specificSetup ( ) throw ()

virtual

Force field specific setup

Reimplemented from BALL::ScoringFunction.