OBAngleData Class Reference
Used to hold all angles in a molecule as generic data for OBMol. More...
#include <openbabel/generic.h>
Public Member Functions | |
| OBAngleData & | operator= (const OBAngleData &) |
| virtual OBGenericData * | Clone (OBBase *) const |
| void | Clear () |
| unsigned int | FillAngleArray (int **angles, unsigned int &size) |
| bool | FillAngleArray (std::vector< std::vector< unsigned int > > &angles) |
| void | SetData (OBAngle &) |
| unsigned int | GetSize () 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 Member Functions | |
| OBAngleData () | |
| OBAngleData (const OBAngleData &) | |
| std::vector< OBAngle > | GetData () const |
Protected Attributes | |
| std::vector< OBAngle > | _angles |
| std::string | _attr |
| unsigned int | _type |
| DataOrigin | _source |
Friends | |
| class | OBMol |
Detailed Description
Used to hold all angles in a molecule as generic data for OBMol.Constructor & Destructor Documentation
| OBAngleData | ( | ) | [protected] |
OBAngleData constructor.
| OBAngleData | ( | const OBAngleData & | src | ) | [protected] |
OBAngleData copy constructor.
Member Function Documentation
| std::vector<OBAngle> GetData | ( | ) | const [inline, protected] |
Gets the angle vector data.
- Returns:
- a vector<OBAngle>
| OBAngleData & operator= | ( | const OBAngleData & | src | ) |
OBAngleData assignment operator.
| virtual OBGenericData* Clone | ( | OBBase * | ) | const [inline, virtual] |
Reimplemented from OBGenericData.
| void Clear | ( | void | ) |
sets OBAngleData to its original state
| unsigned int FillAngleArray | ( | int ** | angles, | |
| unsigned int & | size | |||
| ) |
Fills an array with the indices of the atoms in the angle (vertex first).
- Parameters:
-
angles pointer to the pointer to an array of angles atom indices size the current number of rows in the array
- Returns:
- int The number of angles
Referenced by OBMolAngleIter::OBMolAngleIter().
| bool FillAngleArray | ( | std::vector< std::vector< unsigned int > > & | angles | ) |
Fills an array with the indices of the atoms in the angle (vertex first).
- Parameters:
-
angles pointer to the pointer to an array of angles atom indices
- Returns:
- True if successful
| void SetData | ( | OBAngle & | angle | ) |
| unsigned int GetSize | ( | ) | const [inline] |
Gets the number of angles stored
- Returns:
- integer count of the number of angles
| 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] |
Friends And Related Function Documentation
friend class OBMol [friend] |
Member Data Documentation
Referenced by OBAngleData::Clear(), OBAngleData::FillAngleArray(), OBAngleData::operator=(), and OBAngleData::SetData().
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:
