OBStereoBase Class Reference

#include <openbabel/stereo/stereo.h>

Inheritance diagram for OBStereoBase:

Public Member Functions
	OBStereoBase (OBMol *mol)
virtual	~OBStereoBase ()
virtual OBGenericData *	Clone (OBBase *) const
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
Geniric (for all OBStereo::Type) stereochemistry
OBMol *	GetMolecule () const
virtual OBStereo::Type	GetType () const =0
void	SetSpecified (bool specified)
bool	IsSpecified () const

Protected Attributes
std::string	_attr
unsigned int	_type
DataOrigin	_source

Detailed Description

Base class for all stereochemistry classes.

All stereochemistry classes are derived from OBStereoBase. This class inherits from OBGenericData which allows the objects to be stored in the molecule. The attribute (OBGenericData::GetAttribute) is set to "StereoData" and the data type is OBGenericDataType::StereoData. The pure virtual OBStereoBase::GetType function must be implemented by derived classes to return a type defined in OBStereo::Type.

Use the OBStereoFacade for easy access to the derived classes.

OBStereoBase keeps track of the OBMol object. This must always be a valid (not 0 or deleted) pointer and can only be set using the constructor. Subclasses can use this to get more information on bonding for example. Finally, OBStereoBase also keeps track of the specified flag. By default, this is always set to true.

See also

OBStereo OBStereoFacade

Since

version 2.3

Constructor & Destructor Documentation

OBStereoBase()

OBStereoBase ( OBMol *  mol )

inline

Constructor. By default, the stereochemistry is specified. Use SetSpecified(false) for unspecified/unknown stereochemistry.

Parameters

mol	The molecule.

~OBStereoBase()

virtual ~OBStereoBase ( )

inlinevirtual

Destructor.

Member Function Documentation

GetMolecule()

OBMol* GetMolecule ( ) const

inline

Get the molecule. This can be used by subclasses when more information is needed (e.g. OBCisTransStereo::GetCisRef, ...).

GetType()

virtual OBStereo::Type GetType ( ) const

pure virtual

Reimplemented by subclasses to return the type defined in OBStereo::Type.

Implemented in OBCisTransStereo, OBTetrahedralStereo, and OBSquarePlanarStereo.

SetSpecified()

void SetSpecified ( bool  specified )

inline

Set whether the stereochemistry is specified. Comparing a specified OBStereoBase derived class (or it's Config struct) with an unspecified one, always returns true.

IsSpecified()

bool IsSpecified ( ) const

inline

Returns

True if the stereochemistry is specified.

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtualinherited

Reimplemented in OBMatrixData, OBVectorData, OBRotationData, OBElectronicTransitionData, OBOrbitalData, OBDOSData, OBVibrationData, OBSerialNums, OBAngleData, OBTorsionData, OBSymmetryData, OBConformerData, OBUnitCell, OBCisTransStereo, OBRingData, OBVirtualBond, OBTetrahedralStereo, OBSquarePlanarStereo, OBSetData, OBNasaThermoData, OBPairTemplate< ValueT >, OBPairData, OBExternalBondData, AliasData, OBRotamerList, OBCommentData, and OBRateData.

Referenced by OBBase::CloneData(), OBAtom::Duplicate(), OBMoleculeFormat::MakeCombinedMolecule(), and OBMol::operator=().

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

_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 file:

• stereo.h