OBSymmetryData Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBSymmetryData:

Public Member Functions
	OBSymmetryData ()
	OBSymmetryData (const OBSymmetryData &)
virtual OBGenericData *	Clone (OBBase *) const
	~OBSymmetryData ()
OBSymmetryData &	operator= (const OBSymmetryData &)
void	SetData (std::string pg, std::string sg="")
void	SetPointGroup (std::string pg)
void	SetSpaceGroup (std::string sg)
std::string	GetPointGroup ()
std::string	GetSpaceGroup ()
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::string	_spaceGroup
std::string	_pointGroup
std::string	_attr
unsigned int	_type
DataOrigin	_source

Detailed Description

Used to hold the point-group and/or space-group symmetry.

Todo:

Add support for translation between symbol notations. Add symmetry perception routines.

Constructor & Destructor Documentation

OBSymmetryData() [1/2]

OBSymmetryData

(

)

OBSymmetryData() [2/2]

OBSymmetryData

(

const OBSymmetryData &

src

)

~OBSymmetryData()

~OBSymmetryData ( )

inline

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Reimplemented from OBGenericData.

operator=()

OBSymmetryData & operator=

(

const OBSymmetryData &

src

)

SetData()

void SetData ( std::string  pg, std::string  sg = ""  )

inline

SetPointGroup()

void SetPointGroup ( std::string  pg )

inline

SetSpaceGroup()

void SetSpaceGroup ( std::string  sg )

inline

GetPointGroup()

std::string GetPointGroup ( )

inline

GetSpaceGroup()

std::string GetSpaceGroup ( )

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

_spaceGroup

std::string _spaceGroup

protected

Referenced by OBSymmetryData::operator=().

_pointGroup

std::string _pointGroup

protected

Referenced by OBSymmetryData::operator=().

_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