BALL::Lipophilic Class Reference

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

Inheritance diagram for BALL::Lipophilic:

Classes
struct	Default
struct	Option

Public Member Functions
Constructors and Destructors
	Lipophilic ()
	Lipophilic (ScoringFunction &sf)
	Lipophilic (const Lipophilic &li)
virtual	~Lipophilic ()
Assignment
const Lipophilic &	operator= (const Lipophilic &li)
virtual void	clear ()
Predicates.
bool	operator== (const Lipophilic &li) 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_lipophilic_interactions_
double	r1_offset_
double	r2_offset_
bool	write_interactions_file_
Size	verbosity_

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

Detailed Description

Fresno lipophilic component. { Definition:} {BALL/SCORING/COMMON/scoringComponent.h}

Definition at line 15 of file lipophilic.h.

Constructor & Destructor Documentation

BALL::Lipophilic::Lipophilic

(

)

Default constructor.

BALL::Lipophilic::Lipophilic

(

ScoringFunction &

sf

)

Constructor.

BALL::Lipophilic::Lipophilic

(

const Lipophilic &

li

)

Copy constructor

virtual BALL::Lipophilic::~Lipophilic ( )

virtual

Destructor.

Member Function Documentation

virtual double BALL::Lipophilic::calculateScore ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.

virtual void BALL::Lipophilic::clear ( )

virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

const Lipophilic& BALL::Lipophilic::operator=

(

const Lipophilic &

li

)

Assignment.

bool BALL::Lipophilic::operator==

(

const Lipophilic &

li

)

const

virtual bool BALL::Lipophilic::setup ( )

virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

Member Data Documentation

std::vector< std::pair<const Atom*, const Atom*> > BALL::Lipophilic::possible_lipophilic_interactions_

private

Definition at line 140 of file lipophilic.h.

double BALL::Lipophilic::r1_offset_

private

Definition at line 145 of file lipophilic.h.

double BALL::Lipophilic::r2_offset_

private

Definition at line 150 of file lipophilic.h.

Size BALL::Lipophilic::verbosity_

private

Definition at line 156 of file lipophilic.h.

bool BALL::Lipophilic::write_interactions_file_

private

Definition at line 153 of file lipophilic.h.