BALL::PolarSolvation Class Reference

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

Inheritance diagram for BALL::PolarSolvation:

Classes
struct	Option
struct	Default

Public Types
enum	CalculationMethod {   CALCULATION__FRESNO , CALCULATION__FULL_SLICK , CALCULATION__FULL_CYCLE , CALCULATION__FULL_CYCLE_FOCUSED ,   CALCULATION__COULOMB , CALCULATION__EEF1 }
enum	AveragingMethod { AVERAGING__NONE , AVERAGING__STATIC , AVERAGING__RANDOM_FACTOR , AVERAGING__RANDOM }

Public Member Functions
Constructors and Destructors
	PolarSolvation ()
	PolarSolvation (ScoringFunction &sf)
	PolarSolvation (const PolarSolvation &fhb)
virtual	~PolarSolvation ()
Assignment
const PolarSolvation &	operator= (const PolarSolvation &fr)
virtual void	clear ()
Predicates.
bool	operator== (const PolarSolvation &fr) const
Setup Methods
virtual bool	setup ()
void	update (const vector< std::pair< Atom *, Atom * > > &)
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	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::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

SLICK polar solvation component \ {\bf Definition:} \URL{BALL/SCORING/COMPONENTS/polarSolvation.h}

Definition at line 16 of file polarSolvation.h.

Member Enumeration Documentation

AveragingMethod

enum BALL::PolarSolvation::AveragingMethod

Averaging methods for model 0 and 3

Enumerator
AVERAGING__NONE	No averaging will be done.
AVERAGING__STATIC	The grid of the PB solver will be translated a bit in every direction by a fixed length.
AVERAGING__RANDOM_FACTOR	The grid of the PB solver will be translated a bit in every direction by a randomly chosen length (not yet implemented).
AVERAGING__RANDOM	The grid of the PB solver will be translated a bit in every direction by different randomly chosen length (not yet implemented).

Definition at line 53 of file polarSolvation.h.

CalculationMethod

enum BALL::PolarSolvation::CalculationMethod

Enumerator
CALCULATION__FRESNO
CALCULATION__FULL_SLICK
CALCULATION__FULL_CYCLE
CALCULATION__FULL_CYCLE_FOCUSED
CALCULATION__COULOMB
CALCULATION__EEF1

Definition at line 22 of file polarSolvation.h.

Constructor & Destructor Documentation

PolarSolvation() [1/3]

BALL::PolarSolvation::PolarSolvation

(

)

Default constructor.

PolarSolvation() [2/3]

BALL::PolarSolvation::PolarSolvation

(

ScoringFunction &

sf

)

Constructor.

PolarSolvation() [3/3]

BALL::PolarSolvation::PolarSolvation

(

const PolarSolvation &

fhb

)

Copy constructor

~PolarSolvation()

virtual BALL::PolarSolvation::~PolarSolvation ( )

virtual

Destructor.

Member Function Documentation

clear()

virtual void BALL::PolarSolvation::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

operator=()

const PolarSolvation & BALL::PolarSolvation::operator=

(

const PolarSolvation &

fr

)

Assignment.

operator==()

bool BALL::PolarSolvation::operator==

(

const PolarSolvation &

fr

)

const

setup()

virtual bool BALL::PolarSolvation::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

update()

void BALL::PolarSolvation::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()

virtual double BALL::PolarSolvation::updateScore ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.