OBDOSData Class Reference

Used to hold density of states information. More...

#include <openbabel/generic.h>

Inheritance diagram for OBDOSData:

List of all members.

Public Member Functions
	OBDOSData ()
virtual	~OBDOSData ()
virtual OBGenericData *	Clone (OBBase *) const
OBDOSData &	operator= (const OBDOSData &)
void	SetData (double, const std::vector< double > &, const std::vector< double > &, const std::vector< double > &)
double	GetFermiEnergy () const
std::vector< double >	GetEnergies () const
std::vector< double >	GetDensities () const
std::vector< double >	GetIntegration () 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
double	_fermi
std::vector< double >	_vEnergies
std::vector< double >	_vDensities
std::vector< double >	_vIntegration
std::string	_attr
unsigned int	_type
DataOrigin	_source

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Detailed Description

Used to hold density of states information.

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Constructor & Destructor Documentation

OBDOSData

(

)

[inline]

virtual ~OBDOSData

(

)

[inline, virtual]

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Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

OBDOSData& operator=

(

const OBDOSData &

)

void SetData	(	double	fermi,
		const std::vector< double > &	vEnergies,
		const std::vector< double > &	vDensities,
		const std::vector< double > &	vIntegration
	)

Assign the data.

Parameters:

	fermi	The Fermi energy in eV
	vEnergies	Energy levels in eV
	vDensities	Density of states in (number of states) / (unit cell)
	vIntegration	Integrated DOS

double GetFermiEnergy

(

)

const [inline]

std::vector<double> GetEnergies

(

)

const [inline]

std::vector<double> GetDensities

(

)

const [inline]

std::vector<double> GetIntegration

(

)

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

double _fermi [protected]

Fermi energy (eV) as shown in _vEnergies.

Referenced by OBDOSData::SetData().

std::vector<double> _vEnergies [protected]

Energy levels (eV).

Referenced by OBDOSData::SetData().

std::vector<double> _vDensities [protected]

Density of corresponding energy level (number of states / unit cell).

Referenced by OBDOSData::SetData().

std::vector<double> _vIntegration [protected]

Integrated DOS vector.

Referenced by OBDOSData::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