BALL  1.4.1
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BALL::ScoringFunction Class Reference

#include <BALL/SCORING/COMMON/scoringFunction.h>

Inheritance diagram for BALL::ScoringFunction:
BALL::SLICKEnergy BALL::SLICKScore

List of all members.

Classes

struct  Default
struct  Option

Public Member Functions

 ScoringFunction ()
 ScoringFunction (const ScoringFunction &sf)
 ScoringFunction (Molecule &receptor, Molecule &ligand)
 ScoringFunction (Molecule &receptor, Molecule &ligand, const Options &options)
virtual ~ScoringFunction ()
virtual void clear ()
ScoringFunctionoperator= (const ScoringFunction &sf)
bool setup ()
bool setup (Molecule &receptor, Molecule &ligand)
bool setup (Molecule &receptor, Molecule &ligand, const Options &options)
virtual bool specificSetup () throw (Exception::TooManyErrors)
void setMaximumNumberOfErrors (Size nr)
Size getMaximumNumberOfErrors () const
void setFirstMolecule (Molecule &molecule1)
MoleculegetFirstMolecule () const
void setSecondMolecule (Molecule &molecule2)
MoleculegetSecondMolecule () const
void setReceptor (Molecule &receptor)
MoleculegetReceptor () const
void setLigand (Molecule &ligand)
MoleculegetLigand () const
void setIntercept (double intercept)
double getIntercept () const
void setBaseFunction (ScoringBaseFunction &base_function)
 Set the instance of BaseFunction for the scoring function.
ScoringBaseFunctiongetBaseFunction () const
void insertComponent (ScoringComponent *component, float coefficient=1.0f)
void removeComponent (const ScoringComponent *component)
void removeComponent (const String &name)
void setCoefficient (const ScoringComponent *component, float coefficient)
void setCoefficient (const String &name, float coefficient)
bool getCoefficient (const ScoringComponent *component, float &coefficient) const
bool getCoefficient (const String &name, float &coefficient) const
ScoringComponentgetComponent (const String &name) const
 Return a pointer to a component in the components vector.
ScoringComponentgetComponent (const Size index) const
 Return a pointer to a component in the components vector.
double calculateScore ()
const HashSet< const Atom * > & getUnassignedAtoms () const
HashSet< const Atom * > & getUnassignedAtoms ()

Public Attributes

Options options

Protected Attributes

Moleculemolecule1_
Moleculemolecule2_
String name_
double score_
double intercept_
ScoringBaseFunctionbase_function_
std::vector< std::pair
< ScoringComponent *, float > > 
components_
HashSet< const Atom * > unassigned_atoms_
Size max_number_of_errors_
Size number_of_errors_

Detailed Description

Definition at line 20 of file scoringFunction.h.


Constructor & Destructor Documentation

BALL::ScoringFunction::ScoringFunction ( Molecule receptor,
Molecule ligand,
const Options options 
)

Member Function Documentation

virtual void BALL::ScoringFunction::clear ( ) [virtual]

Reimplemented in BALL::SLICKEnergy, and BALL::SLICKScore.

Return a pointer to the instance of BaseFunction used by this scoring function.

bool BALL::ScoringFunction::getCoefficient ( const ScoringComponent component,
float coefficient 
) const

Get the coefficient of a component. If there was no matching component, return false, ow return true.

bool BALL::ScoringFunction::getCoefficient ( const String name,
float coefficient 
) const

Get the coefficient of a component. If there was no matching component, return false, ow return true.

Return a pointer to a component in the components vector.

Return a pointer to a component in the components vector.

Return the ligand of the complex (which is just the same as molecule2_).

Return the receptor of the complex (which is just the same as molecule1_).

void BALL::ScoringFunction::insertComponent ( ScoringComponent component,
float  coefficient = 1.0f 
)
ScoringFunction& BALL::ScoringFunction::operator= ( const ScoringFunction sf)

Remove a component from the component list of this scoring function and delete it from memory. If there was no matching component, do nothing. Note that the user will get no feedback if there was no component removed.

Remove a component from the component list of this scoring function and delete it from memory. If there was no matching component, do nothing. Note that the user will get no feedback if there was no component removed. Only the first occurrence of a name in the component list will be removed.

Set the instance of BaseFunction for the scoring function.

void BALL::ScoringFunction::setCoefficient ( const ScoringComponent component,
float  coefficient 
)

Set the coefficient of a component. If there was no matching component, do nothing. Note that the user will get no feedback if there was no coefficient set.

void BALL::ScoringFunction::setCoefficient ( const String name,
float  coefficient 
)

Set the coefficient of a named component. If there was no matching component, do nothing. Note that the user will get no feedback if there was no coefficient set. Only the first occurrence of a name in the component list will be changed.

Set the ligand of the complex (which is just the same as molecule2_).

Set the receptor of the complex (which is just the same as molecule1_).

bool BALL::ScoringFunction::setup ( Molecule receptor,
Molecule ligand 
)
bool BALL::ScoringFunction::setup ( Molecule receptor,
Molecule ligand,
const Options options 
)

Reimplemented in BALL::SLICKEnergy, and BALL::SLICKScore.


Member Data Documentation

Definition at line 259 of file scoringFunction.h.

std::vector< std::pair<ScoringComponent*, float> > BALL::ScoringFunction::components_ [protected]

Definition at line 265 of file scoringFunction.h.

Definition at line 255 of file scoringFunction.h.

Definition at line 271 of file scoringFunction.h.

Definition at line 241 of file scoringFunction.h.

Definition at line 246 of file scoringFunction.h.

Definition at line 249 of file scoringFunction.h.

Definition at line 274 of file scoringFunction.h.

Definition at line 233 of file scoringFunction.h.

Definition at line 252 of file scoringFunction.h.

Definition at line 268 of file scoringFunction.h.

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