OBVectorData Class Reference

Used to hold a 3D vector item (e.g., a dipole moment). More...

#include <openbabel/generic.h>

Inheritance diagram for OBVectorData:

List of all members.

Public Member Functions
	OBVectorData ()
virtual	~OBVectorData ()
virtual OBGenericData *	Clone (OBBase *) const
void	SetData (double x, double y, double z)
void	SetData (vector3 data)
vector3	GetData () 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
Protected Attributes
vector3	_vec
std::string	_attr
unsigned int	_type
DataOrigin	_source

---

Detailed Description

Used to hold a 3D vector item (e.g., a dipole moment).

Since:

version 2.2

---

Constructor & Destructor Documentation

OBVectorData

(

)

[inline]

virtual ~OBVectorData

(

)

[inline, virtual]

---

Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

void SetData	(	double	x,
		double	y,
		double	z
	)			[inline]

void SetData

(

vector3

data

)

[inline]

vector3 GetData

(

)

const [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(), 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::DoTransformations(), 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]

---

Member Data Documentation

vector3 _vec [protected]

3D vector to be stored

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=().

---

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

• generic.h