BALL::SLICKEnergy Class Reference

#include <BALL/SCORING/FUNCTIONS/slickEnergy.h>

Inheritance diagram for BALL::SLICKEnergy:

List of all members.

Classes
struct	Default
struct	Option
Public Member Functions
Constructors and Destructors
	SLICKEnergy ()
	SLICKEnergy (Molecule &protein, Molecule &ligand)
	SLICKEnergy (Molecule &protein, Molecule &ligand, const Options &options)
	SLICKEnergy (const SLICKEnergy &slick)
virtual	~SLICKEnergy ()
Assignment
const SLICKEnergy &	operator= (const SLICKEnergy &slick)
virtual void	clear ()
Setup Methods
virtual bool	specificSetup () throw ()
Accessors specific to the SLICKEnergy scoring function
double	getCHPIScore () const
double	getHydrogenBondScore () const
double	getVDWScore () const
double	getPolarSolvationScore () const
double	getNonpolarSolvationScore () const
Private Member Functions
void	registerComponents_ ()

---

Detailed Description

SLICKEnergy scoring function { Definition:} {BALL/SCORING/FUNCTIONS/slickEnergy.h}

---

Constructor & Destructor Documentation

BALL::SLICKEnergy::SLICKEnergy

(

)

Default constructor.

BALL::SLICKEnergy::SLICKEnergy	(	Molecule &	protein,
		Molecule &	ligand
	)

Construct a SLICKEnergy with a system and pointers to protein and ligand

BALL::SLICKEnergy::SLICKEnergy	(	Molecule &	protein,
		Molecule &	ligand,
		const Options &	options
	)

Construct a SLICKEnergy with a system and options.

BALL::SLICKEnergy::SLICKEnergy

(

const SLICKEnergy &

slick

)

Copy constructor

virtual BALL::SLICKEnergy::~SLICKEnergy

(

)

[virtual]

Destructor

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Member Function Documentation

virtual void BALL::SLICKEnergy::clear

(

)

[virtual]

Clear method.

Reimplemented from BALL::ScoringFunction.

double BALL::SLICKEnergy::getCHPIScore

(

)

const

double BALL::SLICKEnergy::getHydrogenBondScore

(

)

const

double BALL::SLICKEnergy::getNonpolarSolvationScore

(

)

const

double BALL::SLICKEnergy::getPolarSolvationScore

(

)

const

double BALL::SLICKEnergy::getVDWScore

(

)

const

const SLICKEnergy& BALL::SLICKEnergy::operator=

(

const SLICKEnergy &

slick

)

Assignment operator.

void BALL::SLICKEnergy::registerComponents_

(

)

[private]

virtual bool BALL::SLICKEnergy::specificSetup

(

)

throw () [virtual]

Force field specific setup

Reimplemented from BALL::ScoringFunction.