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 OBGenericDataClone (OBBase *) const
OBDOSDataoperator= (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 (  )  [inline]
virtual ~OBDOSData (  )  [inline, virtual]

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.

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]
virtual const std::string& GetAttribute (  )  const [inline, virtual, inherited]
The attribute (key), which can be used to retrieve this data

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType (  )  const [inline, inherited]
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]

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().

The documentation for this class was generated from the following files:
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