BALL  1.4.1
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Classes | Private Attributes | List of all members
BALL::Lipophilic Class Reference

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

Inheritance diagram for BALL::Lipophilic:
BALL::ScoringComponent

Classes

struct  Default
struct  Option

Public Member Functions

Constructors and Destructors
 Lipophilic ()
 Lipophilic (ScoringFunction &sf)
 Lipophilic (const Lipophilic &li)
virtual ~Lipophilic ()
Assignment
const Lipophilicoperator= (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 ()
ScoringFunctiongetScoringFunction () 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
ScoringFunctionscoring_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.