OBRingData Class Reference
Used to store the SSSR set (filled in by OBMol::GetSSSR()). More...
#include <openbabel/generic.h>
Public Member Functions | |
| OBRingData () | |
| OBRingData (const OBRingData &) | |
| virtual OBGenericData * | Clone (OBBase *) const |
| ~OBRingData () | |
| OBRingData & | operator= (const OBRingData &) |
| void | SetData (std::vector< OBRing * > &vr) |
| void | PushBack (OBRing *r) |
| std::vector< OBRing * > & | GetData () |
| std::vector< OBRing * >::iterator | BeginRings () |
| std::vector< OBRing * >::iterator | EndRings () |
| OBRing * | BeginRing (std::vector< OBRing * >::iterator &i) |
| OBRing * | NextRing (std::vector< OBRing * >::iterator &i) |
| 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< OBRing * > | _vr |
| std::string | _attr |
| unsigned int | _type |
| DataOrigin | _source |
Detailed Description
Used to store the SSSR set (filled in by OBMol::GetSSSR()).Constructor & Destructor Documentation
| OBRingData | ( | ) |
| OBRingData | ( | const OBRingData & | src | ) |
| ~OBRingData | ( | ) |
Member Function Documentation
| virtual OBGenericData* Clone | ( | OBBase * | ) | const [inline, virtual] |
Reimplemented from OBGenericData.
| OBRingData & operator= | ( | const OBRingData & | src | ) |
OBRingData assignment operator.
- Parameters:
-
src reference to original OBRingData object (rhs)
- Returns:
- reference to changed OBRingData object (lhs)
| void SetData | ( | std::vector< OBRing * > & | vr | ) | [inline] |
Referenced by OBMol::FindSSSR().
| void PushBack | ( | OBRing * | r | ) | [inline] |
| std::vector<OBRing*>& GetData | ( | ) | [inline] |
Referenced by OBMol::GetSSSR().
| std::vector<OBRing*>::iterator BeginRings | ( | ) | [inline] |
| std::vector<OBRing*>::iterator EndRings | ( | ) | [inline] |
Referenced by OBMolRingIter::OBMolRingIter().
Referenced by OBMolRingIter::operator++().
| void SetAttribute | ( | const std::string & | v | ) | [inline, inherited] |
Set the attribute (key), which can be used to retrieve this data.
Referenced by OBGastChrg::AssignPartialCharges(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBForceField::GetPartialCharges(), 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::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), 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 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 files:
