BALL::HydrogenBondSlick Class Reference

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

Inheritance diagram for BALL::HydrogenBondSlick:

Classes
struct	Option
struct	Default

Public Member Functions
Constructors and Destructors
	HydrogenBondSlick ()
	HydrogenBondSlick (ScoringFunction &sf)
	HydrogenBondSlick (ScoringComponent &sc)
	HydrogenBondSlick (const HydrogenBondSlick &fhb)
virtual	~HydrogenBondSlick ()
Assignment
const HydrogenBondSlick &	operator= (const HydrogenBondSlick &fhb)
virtual void	clear ()
Predicates.
bool	operator== (const HydrogenBondSlick &fhb) const
Setup Methods
virtual bool	setup ()
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 ()

Accessors
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

Fresno Hydrogen Bond component. {\bf Definition:} \URL{BALL/SCORING/COMPONENTS/hydrogenBondSlick.h}

Definition at line 17 of file hydrogenBondSlick.h.

Constructor & Destructor Documentation

HydrogenBondSlick() [1/4]

BALL::HydrogenBondSlick::HydrogenBondSlick

(

)

Default constructor.

HydrogenBondSlick() [2/4]

BALL::HydrogenBondSlick::HydrogenBondSlick

(

ScoringFunction &

sf

)

Constructor.

HydrogenBondSlick() [3/4]

BALL::HydrogenBondSlick::HydrogenBondSlick

(

ScoringComponent &

sc

)

Constructor.

HydrogenBondSlick() [4/4]

BALL::HydrogenBondSlick::HydrogenBondSlick

(

const HydrogenBondSlick &

fhb

)

Copy constructor

~HydrogenBondSlick()

virtual BALL::HydrogenBondSlick::~HydrogenBondSlick ( )

virtual

Destructor.

Member Function Documentation

clear()

virtual void BALL::HydrogenBondSlick::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

operator=()

const HydrogenBondSlick & BALL::HydrogenBondSlick::operator=

(

const HydrogenBondSlick &

fhb

)

Assignment.

operator==()

bool BALL::HydrogenBondSlick::operator==

(

const HydrogenBondSlick &

fhb

)

const

setup()

virtual bool BALL::HydrogenBondSlick::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

update()

void BALL::HydrogenBondSlick::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.

updateScore()

virtual double BALL::HydrogenBondSlick::updateScore ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.