rxdock::AromIdxSF Class Reference

Inheritance diagram for rxdock::AromIdxSF:

Public Member Functions
	AromIdxSF (const std::string &strName="arom")
Public Member Functions inherited from rxdock::BaseInterSF
ModelPtr	GetReceptor () const
ModelPtr	GetLigand () const
ModelList	GetSolvent () const
virtual void	Update (Subject *theChangedSubject)
Public Member Functions inherited from rxdock::BaseSF
std::string	GetFullName () const
double	GetWeight () const
void	SetWeight (double)
double	GetRange () const
RBTDLL_EXPORT void	SetRange (double)
RBTDLL_EXPORT double	Score () const
virtual void	ScoreMap (StringVariantMap &scoreMap) const
virtual void	Add (BaseSF *)
virtual void	Remove (BaseSF *)
virtual bool	isAgg () const
virtual unsigned int	GetNumSF () const
virtual BaseSF *	GetSF (unsigned int iSF) const
void	Orphan ()
BaseSF *	GetParentSF () const
Public Member Functions inherited from rxdock::BaseObject
std::string	GetClass () const
std::string	GetName () const
void	SetName (const std::string &)
virtual std::string	GetFullName () const
void	Enable ()
void	Disable ()
bool	isEnabled () const
virtual void	Register (WorkSpace *)
virtual void	Unregister ()
WorkSpace *	GetWorkSpace () const
virtual void	Deleted (Subject *theDeletedSubject)
virtual void	HandleRequest (RequestPtr spRequest)
virtual void	Print (std::ostream &s) const
Public Member Functions inherited from rxdock::ParamHandler
unsigned int	GetNumParameters () const
Variant	GetParameter (const std::string &strName) const
bool	isParameterValid (const std::string &strName) const
std::vector< std::string >	GetParameterNames () const
StringVariantMap	GetParameters () const
RBTDLL_EXPORT void	SetParameter (const std::string &strName, const Variant &vValue)
virtual void	Print (std::ostream &s) const
virtual void	Update (Subject *theChangedSubject)=0
virtual void	Deleted (Subject *theDeletedSubject)=0
virtual void	HandleRequest (RequestPtr spRequest)
Public Member Functions inherited from rxdock::BaseIdxSF
double	GetGridStep () const
void	SetGridStep (double step)
double	GetBorder () const
void	SetBorder (double border)
Public Member Functions inherited from rxdock::AnnotationHandler
bool	isAnnotationEnabled () const
const AnnotationList &	GetAnnotationList () const
int	GetNumAnnotations () const
void	RenderAnnotationList (const std::string &strName, std::vector< std::string > &retVal) const

Static Public Attributes
static const std::string	_CT = "AromIdxSF"
static const std::string	_INCR = "increment"
static const std::string	_R12 = "r12"
static const std::string	_DR12MIN = "dr12-minimum"
static const std::string	_DR12MAX = "dr12-maximum"
static const std::string	_DAMIN = "da-minimum"
static const std::string	_DAMAX = "da-maximum"
static const std::string	_THRESHOLD = "threshold"
Static Public Attributes inherited from rxdock::BaseInterSF
static const std::string	_CT = "BaseInterSF"
Static Public Attributes inherited from rxdock::BaseSF
static const std::string	_CT = "BaseSF"
static const std::string	_WEIGHT = "weight"
static const std::string	_RANGE = "range"
static const std::string	_SYSTEM_SF = "rxdock.score.system"
static const std::string	_INTRA_SF = "rxdock.score.intra"
Static Public Attributes inherited from rxdock::BaseObject
static const std::string	_CT = "BaseObject"
static const std::string	_CLASS = "CLASS"
static const std::string	_NAME = "NAME"
static const std::string	_ENABLED = "ENABLED"
Static Public Attributes inherited from rxdock::BaseIdxSF
static const std::string	_CT = "BaseIdxSF"
static const std::string	_GRIDSTEP = "grid-step"
static const std::string	_BORDER = "border"
Static Public Attributes inherited from rxdock::AnnotationHandler
static const std::string	_ANNOTATION_FIELD = "annotations"

Protected Member Functions
virtual void	SetupReceptor ()
virtual void	SetupLigand ()
virtual void	SetupScore ()
virtual double	RawScore () const
void	ClearReceptor ()
void	ClearLigand ()
void	ParameterUpdated (const std::string &strName)
Protected Member Functions inherited from rxdock::BaseInterSF
virtual void	SetupReceptor ()=0
virtual void	SetupLigand ()=0
virtual void	SetupSolvent ()
virtual void	SetupScore ()=0
Protected Member Functions inherited from rxdock::BaseSF
	BaseSF (const std::string &strClass, const std::string &strName)
virtual double	RawScore () const =0
void	ParameterUpdated (const std::string &strName)
void	AddToParentMapEntry (StringVariantMap &scoreMap, double rs) const
Protected Member Functions inherited from rxdock::BaseObject
	BaseObject (const std::string &strClass, const std::string &strName)
void	ParameterUpdated (const std::string &strName)
Protected Member Functions inherited from rxdock::ParamHandler
void	AddParameter (const std::string &strName, const Variant &vValue)
void	DeleteParameter (const std::string &strName)
void	ClearParameters ()
virtual void	ParameterUpdated (const std::string &strName)
Protected Member Functions inherited from rxdock::BaseIdxSF
InteractionGridPtr	CreateInteractionGrid () const
NonBondedGridPtr	CreateNonBondedGrid () const
NonBondedHHSGridPtr	CreateNonBondedHHSGrid () const
double	GetMaxError () const
double	GetCorrectedRange () const
void	OwnParameterUpdated (const std::string &strName)
Protected Member Functions inherited from rxdock::AnnotationHandler
void	AddAnnotation (AnnotationPtr spAnnotation) const
void	ClearAnnotationList () const
void	EnableAnnotations (bool bEnabled) const

Friends
void	to_json (json &j, const AromIdxSF &aromIdxSF)
void	from_json (const json &j, AromIdxSF &aromIdxSF)

Member Function Documentation

ParameterUpdated()

void AromIdxSF::ParameterUpdated ( const std::string &  strName )

protectedvirtual

Reimplemented from rxdock::ParamHandler.

RawScore()

double AromIdxSF::RawScore ( void  ) const

protectedvirtual

Implements rxdock::BaseSF.

SetupLigand()

void AromIdxSF::SetupLigand ( )

protectedvirtual

Implements rxdock::BaseInterSF.

SetupReceptor()

void AromIdxSF::SetupReceptor ( )

protectedvirtual

Implements rxdock::BaseInterSF.

SetupScore()

void AromIdxSF::SetupScore ( )

protectedvirtual

Implements rxdock::BaseInterSF.

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The documentation for this class was generated from the following files:

• AromIdxSF.h
• AromIdxSF.cxx