OBSymmetryData Class Reference

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

#include <openbabel/generic.h>

Inheritance diagram for OBSymmetryData:

[legend]

List of all members.

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

(

)

OBSymmetryData

(

const OBSymmetryData &

src

)

~OBSymmetryData

(

)

[inline]

---

Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

OBSymmetryData & operator=

(

const OBSymmetryData &

src

)

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

void SetPointGroup

(

std::string

pg

)

[inline]

void SetSpaceGroup

(

std::string

sg

)

[inline]

std::string GetPointGroup

(

)

[inline]

std::string GetSpaceGroup

(

)

[inline]

void SetAttribute

(

const std::string &

v

)

[inline, inherited]

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

Referenced by OBGastChrg::AssignPartialCharges(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBForceField::GetPartialCharges(), 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::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), 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 OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin

(

)

const [inline, virtual, inherited]

---

Member Data Documentation

std::string _spaceGroup [protected]

Referenced by OBSymmetryData::operator=().

std::string _pointGroup [protected]

Referenced by OBSymmetryData::operator=().

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