BALL::Solvation Class Reference

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

Inheritance diagram for BALL::Solvation:

Public Member Functions
	Solvation (ScoringFunction &sf)
virtual void	update (const AtomPairVector &pair_vector)
virtual double	updateScore ()
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	update (const vector< std::pair< Atom *, Atom * > > &pair_vector)
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 ()

Protected Attributes
std::map< String, double >	solvation_parameters
std::map< String, double >	solvation_volumes
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_

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

Detailed Description

Definition at line 15 of file SCORING/COMPONENTS/solvation.h.

Constructor & Destructor Documentation

BALL::Solvation::Solvation

(

ScoringFunction &

sf

)

Member Function Documentation

virtual void BALL::Solvation::update ( const AtomPairVector &  pair_vector )

virtual

Reimplemented in BALL::FragmentationalSolvation.

virtual double BALL::Solvation::updateScore ( )

virtual

Calculate the score for this component (for all interactions that have been set by the last call of update()) and return the score.
The coefficient assigned by the user to this component should be taken into account for the calculation, so that the weighted score is returned.

Reimplemented from BALL::ScoringComponent.

Reimplemented in BALL::FragmentationalSolvation.

Member Data Documentation

std::map<String, double> BALL::Solvation::solvation_parameters

protected

Definition at line 28 of file SCORING/COMPONENTS/solvation.h.

std::map<String, double> BALL::Solvation::solvation_volumes

protected

Definition at line 29 of file SCORING/COMPONENTS/solvation.h.