cif_read — DRIVE `pxrd` op

• Data kinds: any → table

• Call: import fullseye as fs; fs.ledger.cif_read(cif, name=None, default_b=0.5) (to call the implementation directly, import pxrd; pxrd.cif_read(cif, name=None, default_b=0.5); from the registry, opsdrive.get("cif_read"))

Usage

> This operator's description has not been translated yet. The original text follows as it is.

CIF(結晶構造の標準書式)を読んで、単位格子の中の全原子に展開した「相」を返す。

`cif はファイルのパスか CIF の本文(文字列。data_ か _cell_length_a` を含むなら本文とみなす)。

読むもの: `_cell_length_a/b/c・_cell_angle_alpha/beta/gamma`、対称操作のループ

(`_space_group_symop_operation_xyz か _symmetry_equiv_pos_as_xyz`、無ければ恒等だけ)、原子のループ

(`_atom_site_fract_x/y/z、_atom_site_type_symbol(無ければラベルの先頭の元素記号)、_atom_site_occupancy`

(既定 1)、`_atom_site_U_iso_or_equiv か _atom_site_B_iso_or_equiv(無ければ default_b` [Å²]))。

数値の不確かさの括弧(`4.76050(5))は落とす。対称操作は自前の小さな構文解析で読み、eval` しない。

返り値(dict、相): `name・cell(a, b, c [Å], α, β, γ [deg])・volume [Å³]・atoms`(展開後の原子の

list: `type・xyz・occ・B)・cell_mass [g/mol]・density [g/cm³]・notes`(中性原子で代用した

イオンなど)・`source(DOI と COD 番号があれば)。:func:powder_reflections と :func:phase_dictionary` の入力。

Raises ValueError: 格子定数が無い・数値でない、対称操作が読めない、原子が無い、散乱因子の無い元素。

References (sample data, literature)

• Sample-data catalog (download URLs / licences) — 2-D uses skimage.data (BSD/public domain) plus synthetic images; 3-D lists download URLs for real data sources (Stanford, PDS, …).

• Operator provenance and references — the sources of the research/methods this op family came from.

• The canonical algorithm (author, year) and its uses are named in the family usage guide above.

Runnable examples (verified samples that actually call this op)

• poc_pxrd_phase_peel — py -3.11 examples/poc_pxrd_phase_peel.py

Ops the type connects to (they accept `table` as input)

course_layout · course_occupancy · course_contains · world_build · world_camera · world_move · lidar_scan · rss_longitudinal_same

Same category (`pxrd`)

cubic_prototype · powder_reflections · scherrer_size · debye_ring_image · detector_two_theta · detector_calibrate · azimuthal_integrate · diffraction_peaks

*Provenance: pxrd.py — DRIVE operator registry. This per-op note is generated by tools/opdocs.py md (do not hand-edit).*

cif_read — DRIVE pxrd op