BALL::PB Class Reference

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

Inheritance diagram for BALL::PB:

Public Member Functions
	PB (ScoringFunction &sf)
	~PB ()
void	update (const vector< std::pair< Atom *, Atom * > > &pair_vector)
double	updateScore ()
void	setupLigand ()
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 ()
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 ()

Protected Attributes
FDPB *	pb_solver_
System	receptor_atoms_
System	ligand_atoms_
System	complex_atoms_
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

Poisson-Boltzmann scoring term

Definition at line 15 of file PB.h.

Constructor & Destructor Documentation

PB()

BALL::PB::PB

(

ScoringFunction &

sf

)

~PB()

BALL::PB::~PB

(

)

Member Function Documentation

setupLigand()

void BALL::PB::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::PB::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()

double BALL::PB::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.

Member Data Documentation

complex_atoms_

System BALL::PB::complex_atoms_

protected

Definition at line 33 of file PB.h.

ligand_atoms_

System BALL::PB::ligand_atoms_

protected

Definition at line 32 of file PB.h.

pb_solver_

FDPB* BALL::PB::pb_solver_

protected

Definition at line 29 of file PB.h.

receptor_atoms_

System BALL::PB::receptor_atoms_

protected

Definition at line 31 of file PB.h.