OBAtomClassData Class Reference
Handle atom classes in reaction SMILES/SMIRKS. More...
#include <openbabel/atomclass.h>
Public Member Functions | |
| OBAtomClassData () | |
| virtual OBGenericData * | Clone (OBBase *) const |
| void | Clear () |
| void | Add (int indx, int cl) |
| bool | HasClass (int indx) const |
| int | GetClass (int indx) const |
| std::string | GetClassString (int indx) |
| int | size () |
| 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::map< int, int > | _map |
| std::string | _attr |
| unsigned int | _type |
| DataOrigin | _source |
Detailed Description
Handle atom classes in reaction SMILES/SMIRKS.
- Since:
- version 2.2
Constructor & Destructor Documentation
| OBAtomClassData | ( | ) | [inline] |
Member Function Documentation
| virtual OBGenericData* Clone | ( | OBBase * | ) | const [inline, virtual] |
Reimplemented from OBGenericData.
| void Clear | ( | void | ) | [inline] |
Erase contents.
| void Add | ( | int | indx, | |
| int | cl | |||
| ) | [inline] |
Add an individual value.
| bool HasClass | ( | int | indx | ) | const [inline] |
- Returns:
- true if there is an entry for atom index
| int GetClass | ( | int | indx | ) | const [inline] |
- Returns:
- value of class index (Test with HasClass first)
| std::string GetClassString | ( | int | indx | ) | [inline] |
If there is an entry for indx, return ":n" where n is the atomclass value; otherwise return an empty string
| int size | ( | ) | [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::map<int,int> _map [protected] |
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:
