OBVectorData Class Reference
Used to hold a 3D vector item (e.g., a dipole moment). More...
#include <openbabel/generic.h>

Public Member Functions | |
OBVectorData () | |
virtual | ~OBVectorData () |
virtual OBGenericData * | Clone (OBBase *) const |
void | SetData (double x, double y, double z) |
void | SetData (vector3 data) |
vector3 | GetData () 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 | |
vector3 | _vec |
std::string | _attr |
unsigned int | _type |
DataOrigin | _source |
Detailed Description
Used to hold a 3D vector item (e.g., a dipole moment).
- Since:
- version 2.2
Constructor & Destructor Documentation
OBVectorData | ( | ) | [inline] |
virtual ~OBVectorData | ( | ) | [inline, virtual] |
Member Function Documentation
virtual OBGenericData* Clone | ( | OBBase * | ) | const [inline, virtual] |
Reimplemented from OBGenericData.
void SetData | ( | double | x, | |
double | y, | |||
double | z | |||
) | [inline] |
void SetData | ( | vector3 | data | ) | [inline] |
vector3 GetData | ( | ) | 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] |
Member Data Documentation
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: