BALL::NonpolarSolvation Class Reference

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

Inheritance diagram for BALL::NonpolarSolvation:

Classes
struct	Default
struct	Option

Public Types
enum	CalculationMethod {   CALCULATION__NONE, CALCULATION__UHLIG, CALCULATION__PCM, CALCULATION__VDW_SOLVENT,   CALCULATION__VDW_INTERACTION }

Public Member Functions
Constructors and Destructors
	NonpolarSolvation ()
	NonpolarSolvation (ScoringFunction &sf)
	NonpolarSolvation (const NonpolarSolvation &fhb)
virtual	~NonpolarSolvation ()
Assignment
const NonpolarSolvation &	operator= (const NonpolarSolvation &fr)
virtual void	clear ()
Predicates.
bool	operator== (const NonpolarSolvation &fr) const
Setup Methods
virtual bool	setup ()
Accessors
virtual double	calculateScore ()
Public Member Functions inherited from BALL::ScoringComponent
	ScoringComponent ()
	ScoringComponent (const ScoringComponent &sc)
	ScoringComponent (ScoringFunction &sf)
virtual	~ScoringComponent ()
ScoringFunction *	getScoringFunction () const
void	setScoringFunction (ScoringFunction &sf)
String	getName () const
void	setName (const String &name)
virtual double	getScore () const

Private Attributes
System	receptor_
System	ligand_
System	complex_
EnergyProcessor *	processor_
Size	verbosity_
double	factor_
Size	calculation_method_
float	probe_radius_
float	surface_tension_
float	constant_
float	solvent_number_density_
float	absolute_temperature_
UhligCavFreeEnergyProcessor	uhlig_
PCMCavFreeEnergyProcessor	pcm_
Pair6_12InteractionEnergyProcessor	vdw_solvent_

Additional Inherited Members
Protected Attributes inherited from BALL::ScoringComponent
ScoringFunction *	scoring_function_
double	score_

Detailed Description

SLICK nonpolar solvation component. { Definition:} {BALL/SORING/COMMON/nonpolarSolvation.h}

Definition at line 18 of file nonpolarSolvation.h.

Member Enumeration Documentation

enum BALL::NonpolarSolvation::CalculationMethod

Enumerator
CALCULATION__NONE
CALCULATION__UHLIG
CALCULATION__PCM
CALCULATION__VDW_SOLVENT
CALCULATION__VDW_INTERACTION

Definition at line 26 of file nonpolarSolvation.h.

Constructor & Destructor Documentation

BALL::NonpolarSolvation::NonpolarSolvation

(

)

Default constructor.

BALL::NonpolarSolvation::NonpolarSolvation

(

ScoringFunction &

sf

)

Constructor.

BALL::NonpolarSolvation::NonpolarSolvation

(

const NonpolarSolvation &

fhb

)

Copy constructor

virtual BALL::NonpolarSolvation::~NonpolarSolvation ( )

virtual

Destructor.

Member Function Documentation

virtual double BALL::NonpolarSolvation::calculateScore ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.

virtual void BALL::NonpolarSolvation::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

const NonpolarSolvation& BALL::NonpolarSolvation::operator=

(

const NonpolarSolvation &

fr

)

Assignment.

bool BALL::NonpolarSolvation::operator==

(

const NonpolarSolvation &

fr

)

const

virtual bool BALL::NonpolarSolvation::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

Member Data Documentation

float BALL::NonpolarSolvation::absolute_temperature_

private

Definition at line 289 of file nonpolarSolvation.h.

Size BALL::NonpolarSolvation::calculation_method_

private

Definition at line 269 of file nonpolarSolvation.h.

System BALL::NonpolarSolvation::complex_

private

Definition at line 253 of file nonpolarSolvation.h.

float BALL::NonpolarSolvation::constant_

private

Definition at line 281 of file nonpolarSolvation.h.

double BALL::NonpolarSolvation::factor_

private

Definition at line 265 of file nonpolarSolvation.h.

System BALL::NonpolarSolvation::ligand_

private

Definition at line 249 of file nonpolarSolvation.h.

PCMCavFreeEnergyProcessor BALL::NonpolarSolvation::pcm_

private

Definition at line 297 of file nonpolarSolvation.h.

float BALL::NonpolarSolvation::probe_radius_

private

Definition at line 273 of file nonpolarSolvation.h.

EnergyProcessor* BALL::NonpolarSolvation::processor_

private

Definition at line 257 of file nonpolarSolvation.h.

System BALL::NonpolarSolvation::receptor_

private

Definition at line 245 of file nonpolarSolvation.h.

float BALL::NonpolarSolvation::solvent_number_density_

private

Definition at line 285 of file nonpolarSolvation.h.

float BALL::NonpolarSolvation::surface_tension_

private

Definition at line 277 of file nonpolarSolvation.h.

UhligCavFreeEnergyProcessor BALL::NonpolarSolvation::uhlig_

private

Definition at line 293 of file nonpolarSolvation.h.

Pair6_12InteractionEnergyProcessor BALL::NonpolarSolvation::vdw_solvent_

private

Definition at line 301 of file nonpolarSolvation.h.

Size BALL::NonpolarSolvation::verbosity_

private

Definition at line 261 of file nonpolarSolvation.h.