OBRotationData Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBRotationData:

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

Detailed Description

Used to hold the rotational constants and symmetry numbers.

Member Enumeration Documentation

RType

enum RType

Enumerator
UNKNOWN
ASYMMETRIC
SYMMETRIC
LINEAR

Constructor & Destructor Documentation

OBRotationData()

OBRotationData ( )

inline

~OBRotationData()

virtual ~OBRotationData ( )

inlinevirtual

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Reimplemented from OBGenericData.

SetData()

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

inline

GetRotConsts()

std::vector<double> GetRotConsts ( ) const

inline

Returns

Rotational constants in GHz

GetSymmetryNumber()

int GetSymmetryNumber ( ) const

inline

Referenced by OpenBabel::extract_thermochemistry().

GetRotorType()

RType GetRotorType ( ) const

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

RotConsts

std::vector<double> RotConsts

protected

Rotational constants in GHz.

SymNum

int SymNum

protected

Rotational Symmetry Number.

type

RType type

protected

linear, symmetric or asymmetric top

_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:

• generic.h