OBVibrationData Class Reference

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

#include <openbabel/generic.h>

Inheritance diagram for OBVibrationData:

List of all members.

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

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Detailed Description

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

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Constructor & Destructor Documentation

OBVibrationData

(

)

[inline]

virtual ~OBVibrationData

(

)

[inline, virtual]

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Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

OBVibrationData& operator=

(

const OBVibrationData &

)

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

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

std::vector< std::vector< vector3 > > GetLx

(

)

const [inline]

std::vector<double> GetFrequencies

(

)

const [inline]

std::vector<double> GetIntensities

(

)

const [inline]

std::vector<double> GetRamanActivities

(

)

const [inline]

unsigned int GetNumberOfFrequencies

(

)

const

Get the number of frequencies.

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< std::vector< vector3 > > _vLx [protected]

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

Referenced by OBVibrationData::SetData().

std::vector<double> _vFrequencies [protected]

Harmonic frequencies in inverse centimeters.

Referenced by OBVibrationData::GetNumberOfFrequencies(), and OBVibrationData::SetData().

std::vector<double> _vIntensities [protected]

Infrared absorption intensities in KM/Mole.

Referenced by OBVibrationData::SetData().

std::vector<double> _vRamanActivities [protected]

Raman activities.

Referenced by OBVibrationData::SetData().

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