Function: get_conventional_cell
Reference
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List of PyCrysFML08 Functions
Use
get_conventional_cell computes the conventional cell from the distribution of twofold axes in the lattice. Before calling to this function, the twofold object must be constructed by calling to get_twofold_axes. Conventions in the calculation of the conventional cell are: in monoclinic lattices, the twofold axes is along b and the final cell is right-handed with a <= c and beta >= 90 degrees.
function call
r = get_conventional_cell(twofold: dict, kwargs: dict)
| Variable | Type | Description | |
|---|---|---|---|
| twofold | dict | Dictionary of type twofold_axes_type, generated by the function get_twofold_axes. | |
| kwargs | dict | Optional arguments. Available keys: told. | |
| told | float | Tolerance for comparing distances in angstroms. Default: 0.2. | |
| r | tuple | The tuple returned by the function. r[0] : int, error code. If non-zero, an error has occurred. r[1] : str, error message. r[2]: dict, the conventional celll, a dictionary of type twofold_axes_type. r[3]: ndarray; dtype=float32; shape=(3,3), the transformation matrix, transpose of the IT convention. It corresponds to the transformation of basis vectors specified as columns. r[4]: str, conventional cell found (centring + crystal system). | |
examples
