OBOrbitalEnergyData Class Reference
Used to hold information about orbital energies. More...
#include <openbabel/generic.h>
Public Member Functions | |
| virtual OBGenericData * | Clone (OBBase *) 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 > | _alphaEigenvalues |
| std::vector< double > | _betaEigenvalues |
| std::vector< std::string > | _alphaMullikenSymbols |
| std::vector< std::string > | _betaMullikenSymbols |
| std::string | _attr |
| unsigned int | _type |
| DataOrigin | _source |
Detailed Description
Used to hold information about orbital energies.
Member Function Documentation
| virtual OBGenericData* Clone | ( | OBBase * | ) | const [inline, virtual, inherited] |
Reimplemented in AliasData, OBAtomClassData, OBCommentData, OBExternalBondData, OBPairData, OBSetData, OBVirtualBond, OBRingData, OBUnitCell, OBConformerData, OBSymmetryData, OBTorsionData, OBAngleData, OBChiralData, OBSerialNums, OBVibrationData, OBDOSData, OBElectronicTransitionData, OBRotationData, OBVectorData, OBMatrixData, OBRateData, OBNasaThermoData, and OBRotamerList.
Referenced by OBBase::CloneData(), and OBMoleculeFormat::MakeCombinedMolecule().
| 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::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] |
Member Data Documentation
std::vector<double> _alphaEigenvalues [protected] |
std::vector<double> _betaEigenvalues [protected] |
std::vector<std::string> _alphaMullikenSymbols [protected] |
std::vector<std::string> _betaMullikenSymbols [protected] |
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=().
The documentation for this class was generated from the following file:
