Function: read_xtal_structure
Reference
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List of PyCrysFML08 Dictionaries
List of PyCrysFML08 Functions
Use
read_xtal_structure is used for loading a crystal structure from a file. Supported format files are: *.cfl, *.cif, *.fst, *.ins, *.res, *.mcif, and *.pcr.
function call
r = read_xtal_structure(filename: str, kwargs: dict)
| Variable | Type | Description | |
|---|---|---|---|
| filename | str | Name of the file. Supported formats: cif, mcif, cfl and fst (FullProf Studio). | |
| kwargs | dict | Optional arguments. Available keys are: atm_typ, mgp, matm, mag_dom and iphase. | |
| atm_typ | str | Atom type: "atm_type" | "atm_std_type" | "modatm_std_type" | "atm_ref_type" | "modatm_ref_type". This keyword is only used with *.cfl files. | |
| mgp | If this key is given, the function will return a dictionary of type magsymm_k_type. This key only works with *.fst files. | ||
| matm | If this key is given, the function will return a dictionary of type matom_list_type with the list of magnetic atoms. This key only works with *.fst files. | ||
| mag_dom | If this key is given, the function will return a dictionary of type magnetic_domain_type. This key is used only with *.fst files. | ||
| iphase | int | Index of the phase to be read. This keyword is used only with *.cfl files. | |
| 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 unit cell, a dictionary of type cell_g_type. r[3]: dict, the symmetry group, a dictionary of type spg_type or superspace_type. r[4]: dict, the atoms of the unit cell, a dictionary of type at_list_type. r[5]: dict, an empty dictionary or a dictionary of type magsymm_k_type. r[6]: dict, an empty dictionary or a dictionary of type matom_list_type. r[7]: dict, an empty dictionary or a dictionary of type magnetic_domain_type. | |
examples
Examples of input files of different formats can be found in the directory Testing/CIFs of the CrysFML08 distribution.
