OBElectronicTransitionData Class Reference

Used to hold information about electronic transitions. More...

#include <openbabel/generic.h>

Inheritance diagram for OBElectronicTransitionData:

List of all members.

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

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Detailed Description

Used to hold information about electronic transitions.

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Constructor & Destructor Documentation

OBElectronicTransitionData

(

)

[inline]

virtual ~OBElectronicTransitionData

(

)

[inline, virtual]

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Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

OBElectronicTransitionData& operator=

(

const OBElectronicTransitionData &

)

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

void SetEDipole

(

const std::vector< double > &

vEDipole

)

Assign the electronic dipole strengths.

Parameters:

vEDipole

Electronic dipole moment strength

void SetRotatoryStrengthsVelocity

(

const std::vector< double > &

vRotatoryStrengthsVelocity

)

Assign the rotatory strengths (velocity).

Parameters:

vRotatoryStrengthsVelocity

Vector containing the rotatory strengths

void SetRotatoryStrengthsLength

(

const std::vector< double > &

vRotatoryStrengthsLength

)

Assign the rotatory strengths (length).

Parameters:

vRotatoryStrengthsLength

Vector containing the rotatory strengths

std::vector<double> GetWavelengths

(

)

const [inline]

std::vector<double> GetForces

(

)

const [inline]

std::vector<double> GetEDipole

(

)

const [inline]

std::vector<double> GetRotatoryStrengthsVelocity

(

)

const [inline]

std::vector<double> GetRotatoryStrengthsLength

(

)

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]

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Member Data Documentation

std::vector<double> _vWavelengths [protected]

Wavelengths (nm).

Referenced by OBElectronicTransitionData::SetData().

std::vector<double> _vForces [protected]

Oscillator strengths.

Referenced by OBElectronicTransitionData::SetData().

std::vector<double> _vEDipole [protected]

Electric dipole strengths.

Referenced by OBElectronicTransitionData::SetEDipole().

std::vector<double> _vRotatoryStrengthsVelocity [protected]

Rotatory strengths (velocity).

Referenced by OBElectronicTransitionData::SetRotatoryStrengthsVelocity().

std::vector<double> _vRotatoryStrengthsLength [protected]

Rotatory strengths (length).

Referenced by OBElectronicTransitionData::SetRotatoryStrengthsLength().

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