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"))
Reads a CIF (the standard format for crystal structures) and returns a "phase" expanded to all atoms in the unit cell.
> The detailed description below is the original text — the summary and the headings are translated.
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 [Ų]))。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 [ų]・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)。powder_reflections と 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。
• 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.
• poc_pxrd_phase_peel — py -3.11 examples/poc_pxrd_phase_peel.py
table as input)course_layout · course_occupancy · course_contains · world_build · world_camera · world_move · lidar_scan · rss_longitudinal_same
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).*
© 2026 Kazufumi Furuse — Fullseye operator documentation. Licensed under Apache-2.0.