OBVirtualBond Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBVirtualBond:

Public Member Functions
	OBVirtualBond ()
virtual OBGenericData *	Clone (OBBase *) const
	OBVirtualBond (unsigned int, unsigned int, unsigned int, int stereo=0)
unsigned int	GetBgn ()
unsigned int	GetEnd ()
unsigned int	GetOrder ()
int	GetStereo ()
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
unsigned int	_bgn
unsigned int	_end
unsigned int	_ord
int	_stereo
std::string	_attr
unsigned int	_type
DataOrigin	_source

Detailed Description

Used to temporarily store bonds that reference an atom that has not yet been added to a molecule.

Constructor & Destructor Documentation

OBVirtualBond() [1/2]

OBVirtualBond

(

)

OBVirtualBond() [2/2]

OBVirtualBond	(	unsigned int	bgn,
		unsigned int	end,
		unsigned int	ord,
		int	stereo = 0
	)

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Reimplemented from OBGenericData.

GetBgn()

unsigned int GetBgn ( )

inline

Referenced by OBMol::AddAtom(), and OBMol::NewAtom().

GetEnd()

unsigned int GetEnd ( )

inline

Referenced by OBMol::AddAtom(), and OBMol::NewAtom().

GetOrder()

unsigned int GetOrder ( )

inline

Referenced by OBMol::AddAtom(), and OBMol::NewAtom().

GetStereo()

int GetStereo ( )

inline

SetAttribute()

void SetAttribute ( const std::string &  v )

inlineinherited

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

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

SetOrigin()

void SetOrigin ( const DataOrigin  s )

inlineinherited

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

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

GetAttribute()

virtual const std::string& GetAttribute ( ) const

inlinevirtualinherited

Returns

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

Referenced by OpenBabel::extract_thermochemistry(), and OBMoleculeFormat::MakeCombinedMolecule().

GetDataType()

unsigned int GetDataType ( ) const

inlineinherited

Returns

the data type for this object as defined in OBGenericDataType

GetValue()

virtual const std::string& GetValue ( ) const

inlinevirtualinherited

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

Reimplemented in OBPairData, and OBCommentData.

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

GetOrigin()

virtual DataOrigin GetOrigin ( ) const

inlinevirtualinherited

Member Data Documentation

_bgn

unsigned int _bgn

protected

_end

unsigned int _end

protected

_ord

unsigned int _ord

protected

_stereo

int _stereo

protected

_attr

std::string _attr

protectedinherited

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

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

_type

unsigned int _type

protectedinherited

attribute type – declared for each subclass

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

_source

DataOrigin _source

protectedinherited

source of data for accounting

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

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

• generic.h
• generic.cpp