Function: set_spacegroup
Reference
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List of PyCrysFML08 Dictionaries
List of PyCrysFML08 Functions
Use
set_spacegroup is used to build a crystallographic, Shubnikov or superspace group. It can build the group from its standard symbol or number or directly from a list of generators. It allows the specification of any arbitrary setting. For building standard groups the FullProf suite must be installed because set_spacegroup needs the databases that come with the distribution.
function call
r = set_spacegroup(gen : str)
| Variable | Type | Description |
|---|---|---|
| gen | str | The generator. It must specify the information needed to build the symmetry group. The generator is a string consisting of a keyword followed by a value. Supported keywords are the following: SPGR, HALL, MHALL, SHUB, UNI, SSG and GEN. |
| 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 symmetry group, a dictionary of type spg_type or spacegroup_type. |
examples
Example 1: Set a Shubnikov group
