OBRingData Class Reference

Used to store the SSSR set (filled in by OBMol::GetSSSR()) More...

#include <openbabel/generic.h>

Inheritance diagram for OBRingData:

List of all members.

Public Member Functions
	OBRingData ()
	OBRingData (const OBRingData &)
virtual OBGenericData *	Clone (OBBase *) const
	~OBRingData ()
OBRingData &	operator= (const OBRingData &)
void	SetData (std::vector< OBRing * > &vr)
void	PushBack (OBRing *r)
std::vector< OBRing * > &	GetData ()
std::vector< OBRing * >::iterator	BeginRings ()
std::vector< OBRing * >::iterator	EndRings ()
OBRing *	BeginRing (std::vector< OBRing * >::iterator &i)
OBRing *	NextRing (std::vector< OBRing * >::iterator &i)
void	SetAttribute (const std::string &v)
void	SetOrigin (const DataOrigin s)
virtual const std::string &	GetAttribute () const
unsigned int	GetDataType () const
virtual const std::string &	GetValue () const
virtual DataOrigin	GetOrigin () const
Protected Attributes
std::vector< OBRing * >	_vr
std::string	_attr
unsigned int	_type
DataOrigin	_source

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Detailed Description

Used to store the SSSR set (filled in by OBMol::GetSSSR())

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Constructor & Destructor Documentation

OBRingData

(

)

OBRingData

(

const OBRingData &

src )

OBRingData copy constructor.

Parameters:

src	reference to original OBRingData object (rhs)

~OBRingData

(

)

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Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

OBRingData & operator=

(

const OBRingData &

src )

OBRingData assignment operator.

Parameters:

src	reference to original OBRingData object (rhs)

Returns:

reference to changed OBRingData object (lhs)

void SetData

(

std::vector< OBRing * > &

vr )

[inline]

Referenced by OBMol::FindLSSR(), and OBMol::FindSSSR().

void PushBack

(

OBRing *

r )

[inline]

std::vector<OBRing*>& GetData

(

)

[inline]

Referenced by OBMol::GetLSSR(), and OBMol::GetSSSR().

std::vector<OBRing*>::iterator BeginRings

(

)

[inline]

std::vector<OBRing*>::iterator EndRings

(

)

[inline]

OBRing * BeginRing

(

std::vector< OBRing * >::iterator &

i )

Referenced by OBMolRingIter::OBMolRingIter().

OBRing * NextRing

(

std::vector< OBRing * >::iterator &

i )

Referenced by OBMolRingIter::operator++().

void SetAttribute

(

const std::string &

v )

[inline, inherited]

Set the attribute (key), which can be used to retrieve this data.

Referenced by OBGastChrg::AssignPartialCharges(), OBMol::DoTransformations(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBMol::GetLSSR(), OBForceField::GetPartialCharges(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

void SetOrigin

(

const DataOrigin

s )

[inline, inherited]

Set the origin of this data, which can be used to filter the data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::CalcSignedVolume(), OBMol::FindAngles(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetLSSR(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

virtual const std::string& GetAttribute

(

)

const [inline, virtual, inherited]

Returns:

The attribute (key), which can be used to retrieve this data

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType

(

)

const [inline, inherited]

Returns:

the data type for this object as defined in OBGenericDataType

virtual const std::string& GetValue

(

)

const [inline, virtual, inherited]

Base class returns a default value (the attribute type) but should never be called.

Reimplemented in OBCommentData, and OBPairData.

Referenced by OBDepict::DrawMolecule(), OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin

(

)

const [inline, virtual, inherited]

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Member Data Documentation

std::vector<OBRing*> _vr [protected]

Referenced by OBRingData::BeginRing(), OBRingData::NextRing(), OBRingData::OBRingData(), OBRingData::operator=(), and OBRingData::~OBRingData().

std::string _attr [protected, inherited]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

DataOrigin _source [protected, inherited]

source of data for accounting

Referenced by OBChiralData::operator=(), OBTorsionData::operator=(), OBAngleData::operator=(), OBConformerData::operator=(), and OBSymmetryData::operator=().

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

• generic.h
• generic.cpp