BALL 1.5.0
Classes | 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 (ScoringFunction &sf)
 
 BuriedPolar (const BuriedPolar &bp)
 
virtual ~BuriedPolar ()
 
Assignment
const BuriedPolaroperator= (const BuriedPolar &bp)
 
void clear ()
 
Setup Methods
bool setup ()
 
void setupLigand ()
 
- Public Member Functions inherited from BALL::ScoringComponent
 ScoringComponent ()
 
 ScoringComponent (const ScoringComponent &sc)
 
 ScoringComponent (ScoringFunction &sf)
 
void selectBaseFunction (String function)
 
virtual ~ScoringComponent ()
 
virtual void clear ()
 
virtual bool setup ()
 
virtual void setupLigand ()
 
ScoringFunctiongetScoringFunction () const
 
void setScoringFunction (ScoringFunction &sf)
 
String getName () const
 
void setName (const String &name)
 
const StringgetTypeName ()
 
double getRawScore () const
 
double getScaledScore () const
 
virtual void update (const vector< std::pair< Atom *, Atom * > > &pair_vector)
 
virtual double updateScore ()
 
virtual void setLigandIntraMolecular (bool b)
 
bool isLigandIntraMolecular ()
 
bool isGridable ()
 
bool isAtomPairwise ()
 
void setCoefficient (const double &coeff)
 
const doublegetCoefficient ()
 
void setNormalizationParameters (double stddev, double mean)
 
void getNormalizationParameters (double &stddev, double &mean)
 
bool isEnabled ()
 
void enable ()
 
void disable ()
 

Accessors

double updateScore ()
 
void update (const vector< std::pair< Atom *, Atom * > > &pair_vector)
 

Additional Inherited Members

- Protected Member Functions inherited from BALL::ScoringComponent
double scaleScore (double score) const
 
- Protected Attributes inherited from BALL::ScoringComponent
bool ligand_intra_molecular_
 
bool gridable_
 
bool atom_pairwise_
 
ScoringFunctionscoring_function_
 
ScoringBaseFunctionbase_function_
 
double score_
 
double coefficient_
 
double stddev_
 
double mean_
 
bool enabled_
 
String type_name_
 

Detailed Description

Fresno buried polar component. {\bf Definition:} \URL{BALL/DOCKING/SCORING_COMPONENTS/buriedPolar.h}

Definition at line 19 of file buriedPolar.h.

Constructor & Destructor Documentation

◆ BuriedPolar() [1/2]

BALL::BuriedPolar::BuriedPolar ( ScoringFunction sf)

Constructor.

◆ BuriedPolar() [2/2]

BALL::BuriedPolar::BuriedPolar ( const BuriedPolar bp)

Copy constructor

◆ ~BuriedPolar()

virtual BALL::BuriedPolar::~BuriedPolar ( )
virtual

Destructor.

Member Function Documentation

◆ clear()

void BALL::BuriedPolar::clear ( )
virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

◆ operator=()

const BuriedPolar & BALL::BuriedPolar::operator= ( const BuriedPolar bp)

Assignment.

◆ setup()

bool BALL::BuriedPolar::setup ( )
virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

◆ setupLigand()

void BALL::BuriedPolar::setupLigand ( )
virtual

Function that needs to be called once for every new ligand.
The default implementation of this base class does nothing and should be overloaded by derived classes if necessary.

Reimplemented from BALL::ScoringComponent.

◆ update()

void BALL::BuriedPolar::update ( const vector< std::pair< Atom *, Atom * > > &  pair_vector)
virtual

Update this ScoringComponent using the given atom-pairs.
This function should be overloaded by all ScoringComponents

Reimplemented from BALL::ScoringComponent.

◆ updateScore()

double BALL::BuriedPolar::updateScore ( )
virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.