Used to hold the point-group and/or space-group symmetry.
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#include <openbabel/generic.h>
List of all members.
Detailed Description
Used to hold the point-group and/or space-group symmetry.
- Todo:
- Add support for translation between symbol notations. Add symmetry perception routines.
Constructor & Destructor Documentation
Member Function Documentation
void SetData |
( |
std::string |
pg, |
|
|
std::string |
sg = "" |
|
) |
| [inline] |
void SetPointGroup |
( |
std::string |
pg ) |
[inline] |
void SetSpaceGroup |
( |
std::string |
sg ) |
[inline] |
std::string GetPointGroup |
( |
) |
[inline] |
std::string GetSpaceGroup |
( |
) |
[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(), 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::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] |
unsigned int GetDataType |
( |
) |
const [inline, inherited] |
virtual const std::string& GetValue |
( |
) |
const [inline, virtual, inherited] |
virtual DataOrigin GetOrigin |
( |
) |
const [inline, virtual, inherited] |
Member Data Documentation
std::string _attr [protected, inherited] |
unsigned int _type [protected, inherited] |
The documentation for this class was generated from the following files: