OBDOSData Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBDOSData:

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

Detailed Description

Used to hold density of states information.

Constructor & Destructor Documentation

OBDOSData()

OBDOSData ( )

inline

~OBDOSData()

virtual ~OBDOSData ( )

inlinevirtual

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Reimplemented from OBGenericData.

operator=()

OBDOSData& operator=

(

const OBDOSData &

)

SetData()

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

GetFermiEnergy()

double GetFermiEnergy ( ) const

inline

GetEnergies()

std::vector<double> GetEnergies ( ) const

inline

GetDensities()

std::vector<double> GetDensities ( ) const

inline

GetIntegration()

std::vector<double> GetIntegration ( ) 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

_fermi

double _fermi

protected

Fermi energy (eV) as shown in _vEnergies.

_vEnergies

std::vector<double> _vEnergies

protected

Energy levels (eV)

_vDensities

std::vector<double> _vDensities

protected

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

_vIntegration

std::vector<double> _vIntegration

protected

Integrated DOS vector.

_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