BALL::CHPI Class Reference

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

Inheritance diagram for BALL::CHPI:

Classes
class	AromaticRing
class	CHGroup
struct	Option
struct	Default

Public Member Functions
Constructors and Destructors
	CHPI ()
	CHPI (ScoringFunction &sf)
	CHPI (const CHPI &chpi)
virtual	~CHPI ()
Assignment
const CHPI &	operator= (const CHPI &chpi)
virtual void	clear ()
Predicates.
bool	operator== (const CHPI &chpi) const
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 ()

Setup Methods
Options	options
virtual bool	setup ()
void	setupLigand ()
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. {\bf Definition:} \URL{BALL/SCORING/COMPONENTS/CHPI.h}

Definition at line 20 of file CHPI.h.

Constructor & Destructor Documentation

CHPI() [1/3]

BALL::CHPI::CHPI

(

)

Default constructor.

CHPI() [2/3]

BALL::CHPI::CHPI

(

ScoringFunction &

sf

)

Constructor.

CHPI() [3/3]

BALL::CHPI::CHPI

(

const CHPI &

chpi

)

Copy constructor

~CHPI()

virtual BALL::CHPI::~CHPI ( )

virtual

Destructor.

Member Function Documentation

clear()

virtual void BALL::CHPI::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

operator=()

const CHPI & BALL::CHPI::operator=

(

const CHPI &

chpi

)

Assignment.

operator==()

bool BALL::CHPI::operator==

(

const CHPI &

chpi

)

const

setup()

virtual bool BALL::CHPI::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

setupLigand()

void BALL::CHPI::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.

update()

void BALL::CHPI::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::CHPI::updateScore ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.

Member Data Documentation

options

Options BALL::CHPI::options

Definition at line 239 of file CHPI.h.