rxdock::VdwIdxSF Class Reference

Inheritance diagram for rxdock::VdwIdxSF:

Public Member Functions
RBTDLL_EXPORT	VdwIdxSF (const std::string &strName="vdw")
virtual void	ScoreMap (StringVariantMap &scoreMap) const
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 = "VdwIdxSF"
static const std::string	_THRESHOLD_ATTR = "attribute-threshold"
static const std::string	_THRESHOLD_REP = "representation-threshold"
static const std::string	_ANNOTATION_LIPO
static const std::string	_ANNOTATE = "enable-annotations"
static const std::string	_FAST_SOLVENT = "fast-solvent"
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::VdwSF
static const std::string	_CT = "VdwSF"
static const std::string	_USE_4_8 = "use-4-8"
static const std::string	_USE_TRIPOS = "use-tripos"
static const std::string	_RMAX = "rmax"
static const std::string	_ECUT = "ecut"
static const std::string	_E0 = "e0"
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	SetupSolvent ()
virtual void	SetupScore ()
virtual double	RawScore () const
double	InterScore () const
double	ReceptorScore () const
double	SolventScore () const
double	ReceptorSolventScore () const
double	LigandSolventScore () const
void	ParameterUpdated (const std::string &strName)
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::VdwSF
void	OwnParameterUpdated (const std::string &strName)
double	VdwScore (const Atom *pAtom, const AtomRList &atomList) const
double	VdwScoreEnabledOnly (const Atom *pAtom, const AtomRList &atomList) const
double	MaxVdwRange (const Atom *pAtom) const
double	MaxVdwRange (TriposAtomType::eType t) const
void	BuildIntraMap (const AtomRList &atomList, AtomRListList &intns) const
void	BuildIntraMap (const AtomRList &atomList1, const AtomRList &atomList2, AtomRListList &intns) const
void	Partition (const AtomRList &atomList, const AtomRListList &intns, AtomRListList &prtIntns, double dist=0.0) const
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 VdwIdxSF &vdwIdxSF)
void	from_json (const json &j, VdwIdxSF &vdwIdxSF)

Additional Inherited Members
Static Public Member Functions inherited from rxdock::VdwSF
static RBTDLL_EXPORT const std::string &	GetEcut ()

Member Function Documentation

ParameterUpdated()

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

protectedvirtual

Reimplemented from rxdock::BaseSF.

RawScore()

double VdwIdxSF::RawScore ( void  ) const

protectedvirtual

Implements rxdock::BaseSF.

ScoreMap()

void VdwIdxSF::ScoreMap ( StringVariantMap &  scoreMap ) const

virtual

Reimplemented from rxdock::BaseSF.

SetupLigand()

void VdwIdxSF::SetupLigand ( )

protectedvirtual

Implements rxdock::BaseInterSF.

SetupReceptor()

void VdwIdxSF::SetupReceptor ( )

protectedvirtual

Implements rxdock::BaseInterSF.

SetupScore()

void VdwIdxSF::SetupScore ( )

protectedvirtual

Implements rxdock::BaseInterSF.

SetupSolvent()

void VdwIdxSF::SetupSolvent ( )

protectedvirtual

Reimplemented from rxdock::BaseInterSF.

Member Data Documentation

_ANNOTATION_LIPO

const std::string VdwIdxSF::_ANNOTATION_LIPO

static

Initial value:

=
    "lipophilic-annotation-threshold"

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

• VdwIdxSF.h
• VdwIdxSF.cxx