OBPointGroup Class Reference
Brute-force point group symmetry perception. More...
#include <openbabel/pointgroup.h>
Public Types | |
| enum | Symbol { C1 = 0, Cs, Ci, C2, C3, C4, C5, C6, C7, C8, D2, D3, D4, D5, D6, D7, D8, C2v, C3v, C4v, C5v, C6v, C7v, C8v, C2h, C3h, C4h, C5h, C6h, C7h, C8h, D2d, D3d, D4d, D5d, D6d, D7d, D8d, D2h, D3h, D4h, D5h, D6h, D7h, D8h, S4, S6, S8, T, Th, Td, O, Oh, Cinfv, Dinfh, I, Ih, K, Kh, Unknown } |
Public Member Functions | |
| OBPointGroup () | |
| ~OBPointGroup () | |
| void | Setup (OBMol *) |
| const char * | IdentifyPointGroup () |
| const char * | IdentifyPointGroup (double tolerance) |
| Symbol | IdentifyPointGroupSymbol (double tolerance=0.01) |
| void | Symmetrize (OBMol *) |
Protected Attributes | |
| PointGroupPrivate * | d |
Detailed Description
Brute-force point group symmetry perception.
- Since:
- version 2.2
This class performs brute-force point group symmetry perception to yield symmetry identifiers. In the future, this should provide optimized symmetry-derived coordinates as well.
Member Enumeration Documentation
| enum Symbol |
Constructor & Destructor Documentation
| OBPointGroup | ( | ) |
| ~OBPointGroup | ( | ) |
Member Function Documentation
| void Setup | ( | OBMol * | mol | ) |
Set the point group detection for this molecule.
Referenced by OBPointGroup::Symmetrize().
| const char * IdentifyPointGroup | ( | ) |
- Returns:
- the 3D point group symbol for this molecule. A tolerance of 0.01 is used.
- Todo:
- Compatibility function; remove at next ABI break, update default arg in overload.
- Todo:
- Remove this on next ABI break
Referenced by OBPointGroup::Symmetrize().
| const char * IdentifyPointGroup | ( | double | tolerance | ) |
- Returns:
- the 3D point group symbol for this molecule
| OBPointGroup::Symbol IdentifyPointGroupSymbol | ( | double | tolerance = 0.01 |
) |
- Returns:
- the 3D point group symbol for this molecule
- tolerance The initial tolerance for determining possibly symmetric atoms
Referenced by OBPointGroup::IdentifyPointGroup().
| void Symmetrize | ( | OBMol * | mol | ) |
Member Data Documentation
PointGroupPrivate* d [protected] |
The documentation for this class was generated from the following files:
