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

Inheritance diagram for BALL::FragmentationalSolvation:

Public Member Functions
	FragmentationalSolvation (ScoringFunction &sf)
void	update (const AtomPairVector &pair_vector)
double	updateScore ()
Public Member Functions inherited from BALL::Solvation
	Solvation (ScoringFunction &sf)
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 ()

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

Detailed Description

Definition at line 14 of file fragmentationalSolvation.h.

Constructor & Destructor Documentation

◆ FragmentationalSolvation()

BALL::FragmentationalSolvation::FragmentationalSolvation ( ScoringFunction & sf )

Member Function Documentation

◆ update()

void BALL::FragmentationalSolvation::update ( const AtomPairVector & pair_vector )

virtual

Reimplemented from BALL::Solvation.

◆ updateScore()

double BALL::FragmentationalSolvation::updateScore ( )