OBElectronicTransitionData Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBElectronicTransitionData:

Public Member Functions
	OBElectronicTransitionData ()
virtual	~OBElectronicTransitionData ()
virtual OBGenericData *	Clone (OBBase *) const
OBElectronicTransitionData &	operator= (const OBElectronicTransitionData &)
void	SetData (const std::vector< double > &wavelengths, const std::vector< double > &forces)
void	SetEDipole (const std::vector< double > &)
void	SetRotatoryStrengthsVelocity (const std::vector< double > &)
void	SetRotatoryStrengthsLength (const std::vector< double > &)
std::vector< double >	GetWavelengths () const
std::vector< double >	GetForces () const
std::vector< double >	GetEDipole () const
std::vector< double >	GetRotatoryStrengthsVelocity () const
std::vector< double >	GetRotatoryStrengthsLength () 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 >	_vWavelengths
std::vector< double >	_vForces
std::vector< double >	_vEDipole
std::vector< double >	_vRotatoryStrengthsVelocity
std::vector< double >	_vRotatoryStrengthsLength
std::string	_attr
unsigned int	_type
DataOrigin	_source

Detailed Description

Used to hold information about electronic transitions.

Constructor & Destructor Documentation

OBElectronicTransitionData()

OBElectronicTransitionData ( )

inline

~OBElectronicTransitionData()

virtual ~OBElectronicTransitionData ( )

inlinevirtual

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Reimplemented from OBGenericData.

operator=()

OBElectronicTransitionData& operator=

(

const OBElectronicTransitionData &

)

SetData()

void SetData	(	const std::vector< double > &	vWavelengths,
		const std::vector< double > &	vForces
	)

Assign the basic excitation data.

Parameters

vWavelengths	Wavelengths in nm
vForces	Oscillator strengths

SetEDipole()

void SetEDipole

(

const std::vector< double > &

vEDipole

)

Assign the electronic dipole strengths.

Parameters

vEDipole

Electronic dipole moment strength

SetRotatoryStrengthsVelocity()

void SetRotatoryStrengthsVelocity

(

const std::vector< double > &

vRotatoryStrengthsVelocity

)

Assign the rotatory strengths (velocity)

Parameters

vRotatoryStrengthsVelocity

Vector containing the rotatory strengths

SetRotatoryStrengthsLength()

void SetRotatoryStrengthsLength

(

const std::vector< double > &

vRotatoryStrengthsLength

)

Assign the rotatory strengths (length)

Parameters

vRotatoryStrengthsLength

Vector containing the rotatory strengths

GetWavelengths()

std::vector<double> GetWavelengths ( ) const

inline

GetForces()

std::vector<double> GetForces ( ) const

inline

GetEDipole()

std::vector<double> GetEDipole ( ) const

inline

GetRotatoryStrengthsVelocity()

std::vector<double> GetRotatoryStrengthsVelocity ( ) const

inline

GetRotatoryStrengthsLength()

std::vector<double> GetRotatoryStrengthsLength ( ) 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

_vWavelengths

std::vector<double> _vWavelengths

protected

Wavelengths (nm)

_vForces

std::vector<double> _vForces

protected

Oscillator strengths.

_vEDipole

std::vector<double> _vEDipole

protected

Electric dipole strengths.

_vRotatoryStrengthsVelocity

std::vector<double> _vRotatoryStrengthsVelocity

protected

Rotatory strengths (velocity)

_vRotatoryStrengthsLength

std::vector<double> _vRotatoryStrengthsLength

protected

Rotatory strengths (length)

_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