OBRotationData Class Reference

Used to hold the rotational constants and symmetry numbers. More...

#include <openbabel/generic.h>

Inheritance diagram for OBRotationData:

List of all members.

Public Types
enum	RType { UNKNOWN, ASYMMETRIC, SYMMETRIC, LINEAR }
Public Member Functions
	OBRotationData ()
virtual	~OBRotationData ()
virtual OBGenericData *	Clone (OBBase *) const
void	SetData (RType RotorType, std::vector< double > RotationalConstants, int SymmetryNumber)
std::vector< double >	GetRotConsts () const
int	GetSymmetryNumber () const
RType	GetRotorType () 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
std::vector< double >	RotConsts
int	SymNum
RType	type
std::string	_attr
unsigned int	_type
DataOrigin	_source

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Detailed Description

Used to hold the rotational constants and symmetry numbers.

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Member Enumeration Documentation

enum RType

Enumerator:

UNKNOWN
ASYMMETRIC
SYMMETRIC
LINEAR

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Constructor & Destructor Documentation

OBRotationData

(

)

[inline]

virtual ~OBRotationData

(

)

[inline, virtual]

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Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

void SetData	(	RType	RotorType,
		std::vector< double >	RotationalConstants,
		int	SymmetryNumber
	)		[inline]

std::vector<double> GetRotConsts

(

)

const [inline]

Returns:

Rotational constants in GHz

int GetSymmetryNumber

(

)

const [inline]

RType GetRotorType

(

)

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::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]

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Member Data Documentation

std::vector<double> RotConsts [protected]

Rotational constants in GHz.

int SymNum [protected]

Rotational Symmetry Number.

RType type [protected]

linear, symmetric or asymmetric top

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 file:

• generic.h