PolarSolvation Class Reference

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

#include <polarSolvation.h>

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 () throw ()
	Default constructor.
	PolarSolvation (ScoringFunction &sf) throw ()
	Constructor.
	PolarSolvation (const PolarSolvation &fhb) throw ()
	Copy constructor.
virtual	~PolarSolvation () throw ()
	Destructor.
Assignment
const PolarSolvation &	operator= (const PolarSolvation &fr) throw ()
	Assignment.
virtual void	clear () throw ()
	Clear method.
Predicates.
bool	operator== (const PolarSolvation &fr) const throw ()
Setup Methods
virtual bool	setup () throw ()
	Setup method.
Accessors
virtual double	calculateScore () throw ()
	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 PolarSolvation::AveragingMethod

Averaging methods for model 0 and 3. Enumeration values: 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).

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Constructor & Destructor Documentation

PolarSolvation::PolarSolvation (   )  throw ()

Default constructor.

PolarSolvation::PolarSolvation (  ScoringFunction &  sf  )  throw ()

Constructor.

virtual PolarSolvation::~PolarSolvation (   )  throw () [virtual]

Destructor.

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Member Function Documentation

virtual double PolarSolvation::calculateScore (   )  throw () [virtual]

Calculates and returns the component's energy.

virtual void PolarSolvation::clear (   )  throw () [virtual]

Clear method.

const PolarSolvation& PolarSolvation::operator= (  const PolarSolvation &  fr  )  throw ()

Assignment.

virtual bool PolarSolvation::setup (   )  throw () [virtual]

Setup method.