BALL::NonpolarSolvation Class Reference

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

Inheritance diagram for BALL::NonpolarSolvation:

[legend]

List of all members.

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 ()
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_

---

Detailed Description

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

Definition at line 18 of file nonpolarSolvation.h.

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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.

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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.

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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.

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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.