Function: get_u_from_b
Reference
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List of PyCrysFML08 Functions
USE
get_u_from_b returns U values from B values. For a discussion on the different ways of defining the atomic displacement parameters, see http://pd.chem.ucl.ac.uk/pdnn/refine3/adps.htm.
function call
r = get_u_from_b(B: ndarray)
| Variable | Type | Description |
|---|---|---|
| b | ndarray; dtype=float32; shape=6 | B values |
| cell | dict | Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type. It can be generated with the function set_crystal_cell. |
| 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]: ndarray, dtype=float32, shape=6, U values. |
examples
