OBInternalCoord Class Reference
Used to transform from z-matrix to cartesian coordinates. More...
Public Member Functions
|OBInternalCoord (OBAtom *a=NULL, OBAtom *b=NULL, OBAtom *c=NULL, double dst=0.0, double ang=0.0, double tor=0.0)|
Used to transform from z-matrix to cartesian coordinates.
Used with OpenBabel::InternalToCartesian and OpenBabel::CartesianToInternal methods. Does not perform any actions itself. You must create or free OBAtom pointers yourself.
The z-matrix representation uses coordinates relative to up to three atoms, which need not be bonded in any fashion. A rough sketch of the a, b, and c atoms would be:
'*' / / a----b / / c
where the OBInternalCoord record reflects the '*' atom.
- Does not detect if NULL pointers are used. You should be careful.
Constructor & Destructor Documentation
|OBInternalCoord||(||OBAtom *|| a =
|OBAtom *|| b =
|OBAtom *|| c =
|double|| dst =
|double|| ang =
|double|| tor = |
Member Data Documentation
Distance between this atom and _a.
Angle between this, _a, and _b (i.e., _a is the vertex).
Torsional/dihedral angle between this, _a, _b, and _c.
The documentation for this class was generated from the following file: