BALL::BuriedPolar Class Reference

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

Inheritance diagram for BALL::BuriedPolar:

Classes
struct	Default
struct	Option

Public Member Functions
Constructors and Destructors
	BuriedPolar ()
	BuriedPolar (ScoringFunction &sf)
	BuriedPolar (const BuriedPolar &bp)
virtual	~BuriedPolar ()
Assignment
const BuriedPolar &	operator= (const BuriedPolar &bp)
virtual void	clear ()
Predicates.
bool	operator== (const BuriedPolar &bp) 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
std::vector< std::pair< const Atom *, const Atom * > >	possible_buried_polar_interactions_
double	factor_
double	r1_offset_
double	r2_offset_
Molecule *	bp_receptor_
Molecule *	bp_ligand_
bool	write_interactions_file_
Size	verbosity_

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

Detailed Description

Fresno buried polar component. { Definition:} {BALL/SCORING/COMPONENTS/buriedPolar.h}

Definition at line 15 of file buriedPolar.h.

Constructor & Destructor Documentation

BALL::BuriedPolar::BuriedPolar

(

)

Default constructor.

BALL::BuriedPolar::BuriedPolar

(

ScoringFunction &

sf

)

Constructor.

BALL::BuriedPolar::BuriedPolar

(

const BuriedPolar &

bp

)

Copy constructor

virtual BALL::BuriedPolar::~BuriedPolar ( )

virtual

Destructor.

Member Function Documentation

virtual double BALL::BuriedPolar::calculateScore ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.

virtual void BALL::BuriedPolar::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

const BuriedPolar& BALL::BuriedPolar::operator=

(

const BuriedPolar &

bp

)

Assignment.

bool BALL::BuriedPolar::operator==

(

const BuriedPolar &

bp

)

const

virtual bool BALL::BuriedPolar::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

Member Data Documentation

Molecule* BALL::BuriedPolar::bp_ligand_

private

Definition at line 166 of file buriedPolar.h.

Molecule* BALL::BuriedPolar::bp_receptor_

private

Definition at line 163 of file buriedPolar.h.

double BALL::BuriedPolar::factor_

private

Definition at line 146 of file buriedPolar.h.

std::vector< std::pair<const Atom*, const Atom*> > BALL::BuriedPolar::possible_buried_polar_interactions_

private

Definition at line 142 of file buriedPolar.h.

double BALL::BuriedPolar::r1_offset_

private

Definition at line 151 of file buriedPolar.h.

double BALL::BuriedPolar::r2_offset_

private

Definition at line 156 of file buriedPolar.h.

Size BALL::BuriedPolar::verbosity_

private

Definition at line 172 of file buriedPolar.h.

bool BALL::BuriedPolar::write_interactions_file_

private

Definition at line 169 of file buriedPolar.h.