OBVibrationData Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBVibrationData:

Public Member Functions
	OBVibrationData ()
virtual	~OBVibrationData ()
virtual OBGenericData *	Clone (OBBase *) const
OBVibrationData &	operator= (const OBVibrationData &)
void	SetData (const std::vector< std::vector< vector3 > > &lx, const std::vector< double > &frequencies, const std::vector< double > &intensities)
void	SetData (const std::vector< std::vector< vector3 > > &, const std::vector< double > &, const std::vector< double > &, const std::vector< double > &)
std::vector< std::vector< vector3 > >	GetLx () const
std::vector< double >	GetFrequencies () const
std::vector< double >	GetIntensities () const
std::vector< double >	GetRamanActivities () const
unsigned int	GetNumberOfFrequencies () 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< std::vector< vector3 > >	_vLx
std::vector< double >	_vFrequencies
std::vector< double >	_vIntensities
std::vector< double >	_vRamanActivities
std::string	_attr
unsigned int	_type
DataOrigin	_source

Detailed Description

Used to hold the normal modes of a molecule, etc.

Constructor & Destructor Documentation

OBVibrationData()

OBVibrationData ( )

inline

~OBVibrationData()

virtual ~OBVibrationData ( )

inlinevirtual

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Reimplemented from OBGenericData.

operator=()

OBVibrationData& operator=

(

const OBVibrationData &

)

SetData() [1/2]

void SetData	(	const std::vector< std::vector< vector3 > > &	vLx,
		const std::vector< double > &	vFrequencies,
		const std::vector< double > &	vIntensities
	)

Assign the data.

Parameters

vLx	Normal modes in 1/sqrt(a.u.)
vFrequencies	Harmonic frequencies in inverse centimeters
vIntensities	Infrared absorption intensities in KM/Mole

SetData() [2/2]

void SetData	(	const std::vector< std::vector< vector3 > > &	vLx,
		const std::vector< double > &	vFrequencies,
		const std::vector< double > &	vIntensities,
		const std::vector< double > &	vRamanActivities
	)

Assign the data.

Parameters

vLx	Normal modes in 1/sqrt(a.u.)
vFrequencies	Harmonic frequencies in inverse centimeters
vIntensities	Infrared absorption intensities in KM/Mole
vRamanActivities	Raman activities

GetLx()

std::vector< std::vector< vector3 > > GetLx ( ) const

inline

GetFrequencies()

std::vector<double> GetFrequencies ( ) const

inline

GetIntensities()

std::vector<double> GetIntensities ( ) const

inline

GetRamanActivities()

std::vector<double> GetRamanActivities ( ) const

inline

GetNumberOfFrequencies()

unsigned int GetNumberOfFrequencies

(

)

const

Get the number of frequencies.

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

_vLx

std::vector< std::vector< vector3 > > _vLx

protected

Normal modes in 1/sqrt(a.u.)

_vFrequencies

std::vector<double> _vFrequencies

protected

Harmonic frequencies in inverse centimeters.

_vIntensities

std::vector<double> _vIntensities

protected

Infrared absorption intensities in KM/Mole.

_vRamanActivities

std::vector<double> _vRamanActivities

protected

Raman activities.

_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