BALL  1.4.1
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Classes | Private Member Functions | List of all members
BALL::SLICKEnergy Class Reference

#include <BALL/SCORING/FUNCTIONS/slickEnergy.h>

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

Classes

struct  Default
struct  Option

Public Member Functions

Constructors and Destructors
 SLICKEnergy ()
 SLICKEnergy (Molecule &protein, Molecule &ligand)
 SLICKEnergy (Molecule &protein, Molecule &ligand, const Options &options)
 SLICKEnergy (const SLICKEnergy &slick)
virtual ~SLICKEnergy ()
Assignment
const SLICKEnergyoperator= (const SLICKEnergy &slick)
virtual void clear ()
Setup Methods
virtual bool specificSetup () throw ()
Accessors specific to the SLICKEnergy scoring function
double getCHPIScore () const
double getHydrogenBondScore () const
double getVDWScore () const
double getPolarSolvationScore () const
double getNonpolarSolvationScore () const
- Public Member Functions inherited from BALL::ScoringFunction
 ScoringFunction ()
 ScoringFunction (const ScoringFunction &sf)
 ScoringFunction (Molecule &receptor, Molecule &ligand)
 ScoringFunction (Molecule &receptor, Molecule &ligand, const Options &options)
virtual ~ScoringFunction ()
ScoringFunctionoperator= (const ScoringFunction &sf)
bool setup ()
bool setup (Molecule &receptor, Molecule &ligand)
bool setup (Molecule &receptor, Molecule &ligand, const Options &options)
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 ()

Private Member Functions

void registerComponents_ ()

Additional Inherited Members

- Public Attributes inherited from BALL::ScoringFunction
Options options
- Protected Attributes inherited from BALL::ScoringFunction
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

SLICKEnergy scoring function { Definition:} {BALL/SCORING/FUNCTIONS/slickEnergy.h}

Definition at line 27 of file slickEnergy.h.

Constructor & Destructor Documentation

BALL::SLICKEnergy::SLICKEnergy ( )

Default constructor.

BALL::SLICKEnergy::SLICKEnergy ( Molecule protein,
Molecule ligand 
)

Construct a SLICKEnergy with a system and pointers to protein and ligand

BALL::SLICKEnergy::SLICKEnergy ( Molecule protein,
Molecule ligand,
const Options options 
)

Construct a SLICKEnergy with a system and options.

BALL::SLICKEnergy::SLICKEnergy ( const SLICKEnergy slick)

Copy constructor

virtual BALL::SLICKEnergy::~SLICKEnergy ( )
virtual

Destructor

Member Function Documentation

virtual void BALL::SLICKEnergy::clear ( )
virtual

Clear method.

Reimplemented from BALL::ScoringFunction.

double BALL::SLICKEnergy::getCHPIScore ( ) const
double BALL::SLICKEnergy::getHydrogenBondScore ( ) const
double BALL::SLICKEnergy::getNonpolarSolvationScore ( ) const
double BALL::SLICKEnergy::getPolarSolvationScore ( ) const
double BALL::SLICKEnergy::getVDWScore ( ) const
const SLICKEnergy& BALL::SLICKEnergy::operator= ( const SLICKEnergy slick)

Assignment operator.

void BALL::SLICKEnergy::registerComponents_ ( )
private
virtual bool BALL::SLICKEnergy::specificSetup ( ) throw ()
virtual

Force field specific setup

Reimplemented from BALL::ScoringFunction.