Report-layer fixes from the warnings audit of the rc173 full battery. Processing is
unchanged (merged MTZ/HKL bit-identical on the sets checked).
- SUPERCELL_POSSIBLE stays a key and a summary line; a warning only where the rocking part
reaches 20% (sub-cells that refine normally rocked at 2.1-16.2%, the accepted doubled cells
at 4.2% and 29.1%). The summary says where further lattice domains may put spots on the
half-integer nodes.
- LATTICE_TRANSLATION only where the Patterson at the vector reaches 90% of the origin
(UNDECLARED_LATTICE_TRANSLATION_PCT, new); the two admitted vectors on the battery read 79%
and 85% on crystals refining in the deposited cell, and are now reported as a very strong
pseudo-translation. PSEUDO_TRANSLATION warns from a 20% peak (xtriage convention; detected
peaks were 8.1% on one set, 24.8-63.2% on the rest).
- <|L|> outside 0.375-0.55 (on the adopted or the pre-search merge) is TWINNING_VERDICT=
NOT_READABLE with no warning, instead of a twin or SYMMETRY_SUSPECT reading.
- NO_LATTICE no longer fires on a rotation run that indexed the sweep with no frame indexed
on its own; INDEXING_RATE is --developer on rotation.
- A rotation run that finds no lattice writes a report (VERDICT= FAILED, NO_LATTICE) before
exiting 1, instead of an input-parameter error and no report (NoLatticeFound).
- Powder and Ice summary lines, ICE_* keys, and a POWDER_RINGS flag from a 0.5 spot fraction.
- SWEEP_GAPS warns only where the degraded ranges cover 10% of the sweep (77 -> 48 sets).
- A single rotation sweep no longer carries an INDEXING_AMBIGUITY warning (one orientation
matrix, consistent hand); INDEXING_AMBIGUITY_OPERATORS and an Indexing choice line instead.
- A DOMAIN more than 10 deg away is a second crystal; the MULTIPLE_LATTICES sum is documented.
- Mosaicity line and docs name XDS's suggested REFLECTING_RANGE_E.S.D. as the comparable
number (0.90x median over 34 in-house sets; per-image SIGMAR runs ~1.35x higher).
- HARMONIC_CONTAMINATION, SCALING_NOT_CONVERGED, POWDER_RINGS in the documented vocabulary.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01D1G8gJVAy6gp1K5Dz3NE5C
leonarski_fandClaude Opus 5.5
8a8c992cca