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 )