BALL::PolarSolvation Class Reference

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

#include <polarSolvation.h>

Inherits BALL::ScoringComponent.

List of all members.

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 }
	Averaging methods for model 0 and 3. More...
Public Member Functions
Constructors and Destructors
	PolarSolvation ()
	Default constructor.
	PolarSolvation (ScoringFunction &sf)
	Constructor.
	PolarSolvation (const PolarSolvation &fhb)
	Copy constructor.
virtual	~PolarSolvation ()
	Destructor.
Assignment
const PolarSolvation &	operator= (const PolarSolvation &fr)
	Assignment.
virtual void	clear ()
	Clear method.
Predicates.
bool	operator== (const PolarSolvation &fr) const
Setup Methods
virtual bool	setup ()
	Setup method.
Accessors
virtual double	calculateScore ()
	Calculates and returns the component's energy.

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Detailed Description

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

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Member Enumeration Documentation

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).