Inheritance diagram for BALL::AdvancedElectrostatic:

Public Member Functions
	AdvancedElectrostatic (ScoringFunction *sf, Options &options, ForceFieldParameters &forcefield_parameters)

	AdvancedElectrostatic (ScoringFunction sf, VanDerWaals vdw)

double	calculateDielectricConstant (Vector3 &atom1, Vector3 &atom2)

Public Member Functions inherited from BALL::Electrostatic
	Electrostatic (Options &options, ForceFieldParameters &forcefield_parameters)

	Electrostatic (VanDerWaals *vdw)

	~Electrostatic ()

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

double	updateScore ()

AmberNonBonded *	getAmberNonBonded ()

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

	ScoringComponent (const ScoringComponent &sc)

	ScoringComponent (ScoringFunction &sf)

void	selectBaseFunction (String function)

virtual	~ScoringComponent ()

virtual void	clear ()

virtual bool	setup ()

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 ()

Additional Inherited Members
Protected Member Functions inherited from BALL::ScoringComponent
double	scaleScore (double score) const

Protected Attributes inherited from BALL::Electrostatic
AmberNonBonded *	amber_nb_

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

Definition at line 14 of file advElectrostatic.h.

Constructor & Destructor Documentation

BALL::AdvancedElectrostatic::AdvancedElectrostatic	(	ScoringFunction *	sf,
		Options &	options,
		ForceFieldParameters &	forcefield_parameters
	)

BALL::AdvancedElectrostatic::AdvancedElectrostatic	(	ScoringFunction *	sf,
		VanDerWaals *	vdw
	)

double BALL::AdvancedElectrostatic::calculateDielectricConstant	(	Vector3 &	atom1,
		Vector3 &	atom2
	)