RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
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Public Member Functions | Static Public Attributes | Protected Member Functions | Friends | List of all members
rxdock::PolarIntraSF Class Reference
Inheritance diagram for rxdock::PolarIntraSF:
rxdock::BaseIntraSF rxdock::PolarSF rxdock::BaseSF rxdock::BaseSF rxdock::AnnotationHandler rxdock::BaseObject rxdock::BaseObject rxdock::ParamHandler rxdock::Observer rxdock::RequestHandler rxdock::ParamHandler rxdock::Observer rxdock::RequestHandler

Public Member Functions

 PolarIntraSF (const std::string &strName="polar")
 
- Public Member Functions inherited from rxdock::BaseIntraSF
ModelPtr GetLigand () const
 
virtual void Update (Subject *theChangedSubject)
 
virtual void ScoreMap (StringVariantMap &scoreMap) const
 
- 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::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 = "PolarIntraSF"
 
static const std::string _ATTR = "attractive"
 
- Static Public Attributes inherited from rxdock::BaseIntraSF
static const std::string _CT = "BaseIntraSF"
 
- 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::PolarSF
static const std::string _CT = "PolarSF"
 
static const std::string _INCR
 
static const std::string _R12FACTOR = "r12-factor"
 
static const std::string _R12INCR = "r12-increment"
 
static const std::string _DR12MIN = "dr12-minimum"
 
static const std::string _DR12MAX = "dr12-maximum"
 
static const std::string _A1 = "a1"
 
static const std::string _DA1MIN = "da1-minimum"
 
static const std::string _DA1MAX = "da1-maximum"
 
static const std::string _A2 = "a2"
 
static const std::string _DA2MIN = "da2-minimum"
 
static const std::string _DA2MAX = "da2-maximum"
 
static const std::string _INCMETAL = "inc-metal"
 
static const std::string _INCHBD = "inc-HBD"
 
static const std::string _INCHBA = "inc-HBA"
 
static const std::string _INCGUAN = "inc-guan"
 
static const std::string _GUAN_PLANE = "guan-plane"
 
static const std::string _ABS_DR12 = "abs-dr12"
 
static const std::string _LP_OSP2 = "lp-osp2"
 
static const std::string _LP_PHI = "lp-phi"
 
static const std::string _LP_DPHIMIN = "lp-dphi-minimum"
 
static const std::string _LP_DPHIMAX = "lp-dphi-maximum"
 
static const std::string _LP_DTHETAMIN = "lp-dtheta-minimum"
 
static const std::string _LP_DTHETAMAX = "lp-dtheta-maximum"
 
- Static Public Attributes inherited from rxdock::AnnotationHandler
static const std::string _ANNOTATION_FIELD = "annotations"
 

Protected Member Functions

virtual void SetupScore ()
 
virtual double RawScore () const
 
virtual void HandleRequest (RequestPtr spRequest)
 
void ClearModel ()
 
void ParameterUpdated (const std::string &strName)
 
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::PolarSF
InteractionCenterList CreateAcceptorInteractionCenters (const AtomList &atomList) const
 
InteractionCenterList CreateDonorInteractionCenters (const AtomList &atomList) const
 
void BuildIntraMap (const InteractionCenterList &ICList1, const InteractionCenterList &ICList2, InteractionListMap &intns) const
 
void BuildIntraMap (const InteractionCenterList &ICList, InteractionListMap &intns) const
 
double IntraScore (const InteractionCenterList &posList, const InteractionCenterList &negList, const InteractionListMap &prtIntns, bool attr) const
 
void Partition (const InteractionCenterList &posList, const InteractionCenterList &negList, const InteractionListMap &intns, InteractionListMap &prtIntns, double dist=0.0) const
 
f1prms GetRprms () const
 
f1prms GetA1prms () const
 
f1prms GetA2prms () const
 
double PolarScore (const InteractionCenter *intn, const InteractionCenterList &intnList, const f1prms &Rprms, const f1prms &A1prms, const f1prms &A2prms) 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 PolarIntraSF &polarIntraSF)
 
void from_json (const json &j, PolarIntraSF &polarIntraSF)
 

Member Function Documentation

◆ HandleRequest()

void PolarIntraSF::HandleRequest ( RequestPtr  spRequest)
protectedvirtual

Reimplemented from rxdock::BaseObject.

◆ ParameterUpdated()

void PolarIntraSF::ParameterUpdated ( const std::string &  strName)
protectedvirtual

Reimplemented from rxdock::BaseSF.

◆ RawScore()

double PolarIntraSF::RawScore ( void  ) const
protectedvirtual

Implements rxdock::BaseSF.

◆ SetupScore()

void PolarIntraSF::SetupScore ( )
protectedvirtual

Implements rxdock::BaseIntraSF.

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