OBRotationData Class Reference
Used to hold the rotational constants and symmetry numbers. More...
#include <openbabel/generic.h>
Public Types | |
| enum | RType { UNKNOWN, ASYMMETRIC, SYMMETRIC, LINEAR } |
Public Member Functions | |
| OBRotationData () | |
| virtual | ~OBRotationData () |
| virtual OBGenericData * | Clone (OBBase *) const |
| void | SetData (RType RotorType, std::vector< double > RotationalConstants, int SymmetryNumber) |
| std::vector< double > | GetRotConsts () const |
| int | GetSymmetryNumber () const |
| RType | GetRotorType () 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 > | RotConsts |
| int | SymNum |
| RType | type |
| std::string | _attr |
| unsigned int | _type |
| DataOrigin | _source |
Detailed Description
Used to hold the rotational constants and symmetry numbers.Member Enumeration Documentation
| enum RType |
Constructor & Destructor Documentation
| OBRotationData | ( | ) | [inline] |
| virtual ~OBRotationData | ( | ) | [inline, virtual] |
Member Function Documentation
| virtual OBGenericData* Clone | ( | OBBase * | ) | const [inline, virtual] |
Reimplemented from OBGenericData.
| void SetData | ( | RType | RotorType, | |
| std::vector< double > | RotationalConstants, | |||
| int | SymmetryNumber | |||
| ) | [inline] |
| std::vector<double> GetRotConsts | ( | ) | const [inline] |
- Returns:
- Rotational constants in GHz
| int GetSymmetryNumber | ( | ) | const [inline] |
| RType GetRotorType | ( | ) | 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(), 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::vector<double> RotConsts [protected] |
Rotational constants in GHz.
int SymNum [protected] |
Rotational Symmetry Number.
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:
