BALL  1.4.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
Classes | Private Attributes | List of all members
BALL::BuriedPolar Class Reference

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

Inheritance diagram for BALL::BuriedPolar:
BALL::ScoringComponent

Classes

struct  Default
struct  Option

Public Member Functions

Constructors and Destructors
 BuriedPolar ()
 BuriedPolar (ScoringFunction &sf)
 BuriedPolar (const BuriedPolar &bp)
virtual ~BuriedPolar ()
Assignment
const BuriedPolaroperator= (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 ()
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_buried_polar_interactions_
double factor_
double r1_offset_
double r2_offset_
Moleculebp_receptor_
Moleculebp_ligand_
bool write_interactions_file_
Size verbosity_

Additional Inherited Members

- Protected Attributes inherited from BALL::ScoringComponent
ScoringFunctionscoring_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.