OBElectronicTransitionData Class Reference

Used to hold information about electronic transitions. More...

#include <openbabel/generic.h>

Inheritance diagram for OBElectronicTransitionData:
OBGenericData

List of all members.

Public Member Functions

 OBElectronicTransitionData ()
virtual ~OBElectronicTransitionData ()
virtual OBGenericDataClone (OBBase *) const
OBElectronicTransitionDataoperator= (const OBElectronicTransitionData &)
void SetData (const std::vector< double > &wavelengths, const std::vector< double > &forces)
void SetEDipole (const std::vector< double > &)
void SetRotatoryStrengthsVelocity (const std::vector< double > &)
void SetRotatoryStrengthsLength (const std::vector< double > &)
std::vector< double > GetWavelengths () const
std::vector< double > GetForces () const
std::vector< double > GetEDipole () const
std::vector< double > GetRotatoryStrengthsVelocity () const
std::vector< double > GetRotatoryStrengthsLength () 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< double > _vWavelengths
std::vector< double > _vForces
std::vector< double > _vEDipole
std::vector< double > _vRotatoryStrengthsVelocity
std::vector< double > _vRotatoryStrengthsLength
std::string _attr
unsigned int _type
DataOrigin _source

Detailed Description

Used to hold information about electronic transitions.


Constructor & Destructor Documentation

virtual ~OBElectronicTransitionData (  ) [inline, virtual]

Member Function Documentation

virtual OBGenericData* Clone ( OBBase  ) const [inline, virtual]

Reimplemented from OBGenericData.

void SetData ( const std::vector< double > &  vWavelengths,
const std::vector< double > &  vForces 
)

Assign the basic excitation data.

Parameters:
vWavelengthsWavelengths in nm
vForcesOscillator strengths
void SetEDipole ( const std::vector< double > &  vEDipole )

Assign the electronic dipole strengths.

Parameters:
vEDipoleElectronic dipole moment strength
void SetRotatoryStrengthsVelocity ( const std::vector< double > &  vRotatoryStrengthsVelocity )

Assign the rotatory strengths (velocity)

Parameters:
vRotatoryStrengthsVelocityVector containing the rotatory strengths
void SetRotatoryStrengthsLength ( const std::vector< double > &  vRotatoryStrengthsLength )

Assign the rotatory strengths (length)

Parameters:
vRotatoryStrengthsLengthVector containing the rotatory strengths
std::vector<double> GetWavelengths (  ) const [inline]
std::vector<double> GetForces (  ) const [inline]
std::vector<double> GetEDipole (  ) const [inline]
std::vector<double> GetRotatoryStrengthsVelocity (  ) const [inline]
std::vector<double> GetRotatoryStrengthsLength (  ) const [inline]
void SetAttribute ( const std::string &  v ) [inline, inherited]
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]

Member Data Documentation

std::vector<double> _vWavelengths [protected]

Wavelengths (nm)

Referenced by OBElectronicTransitionData::SetData().

std::vector<double> _vForces [protected]

Oscillator strengths.

Referenced by OBElectronicTransitionData::SetData().

std::vector<double> _vEDipole [protected]

Electric dipole strengths.

Referenced by OBElectronicTransitionData::SetEDipole().

std::vector<double> _vRotatoryStrengthsVelocity [protected]

Rotatory strengths (velocity)

Referenced by OBElectronicTransitionData::SetRotatoryStrengthsVelocity().

std::vector<double> _vRotatoryStrengthsLength [protected]

Rotatory strengths (length)

Referenced by OBElectronicTransitionData::SetRotatoryStrengthsLength().

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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