OBTorsionData Class Reference
Used to hold torsions as generic data for OBMol. More...
#include <openbabel/generic.h>
Public Member Functions | |
| OBTorsionData & | operator= (const OBTorsionData &) |
| virtual OBGenericData * | Clone (OBBase *) const |
| void | Clear () |
| std::vector< OBTorsion > | GetData () const |
| size_t | GetSize () const |
| void | SetData (OBTorsion &torsion) |
| bool | FillTorsionArray (std::vector< std::vector< unsigned int > > &torsions) |
| 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 Member Functions | |
| OBTorsionData () | |
| OBTorsionData (const OBTorsionData &) | |
Protected Attributes | |
| std::vector< OBTorsion > | _torsions |
| std::string | _attr |
| unsigned int | _type |
| DataOrigin | _source |
Friends | |
| class | OBMol |
Detailed Description
Used to hold torsions as generic data for OBMol.
Filled by OBMol::FindTorsions()
Constructor & Destructor Documentation
| OBTorsionData | ( | ) | [protected] |
| OBTorsionData | ( | const OBTorsionData & | src | ) | [protected] |
Member Function Documentation
| OBTorsionData & operator= | ( | const OBTorsionData & | src | ) |
| virtual OBGenericData* Clone | ( | OBBase * | ) | const [inline, virtual] |
- Todo:
- Needs to be updated to rebase atom pointers (or use indexes)
Reimplemented from OBGenericData.
| void Clear | ( | void | ) |
| std::vector<OBTorsion> GetData | ( | ) | const [inline] |
Gets a vector of the OBTorsion objects
- Returns:
- the vector of torsions
| size_t GetSize | ( | ) | const [inline] |
Gets the number of torsion structs
- Returns:
- integer count of the number of torsions
| void SetData | ( | OBTorsion & | torsion | ) |
Referenced by OBMol::FindTorsions().
| bool FillTorsionArray | ( | std::vector< std::vector< unsigned int > > & | torsions | ) |
Fills a vector with the indices of the atoms in torsions (ordered abcd).
- Parameters:
-
torsions reference to the vector of abcd atom sets
- Returns:
- boolean success
Referenced by OBMolTorsionIter::OBMolTorsionIter().
| 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] |
Friends And Related Function Documentation
friend class OBMol [friend] |
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:
