Follow-up to 40da1aab. Conventionalise the indexed lattice for BOTH indexers when
cell+SG are given, so every frame reports its cell in ONE consistent setting per
space group (mixed axis orders like [78,78,38] vs [38,78,78] index the same
reflection as different HKLs and cannot be merged).
Use LatticeSearch's conventional cell when its detected symmetry agrees with the
user's space group. On noisy frames LatticeSearch can pick an alternative Bravais
setting (e.g. the sqrt2 C-centred description of a primitive tetragonal cell,
[78,78,38]->[110,111,38]) whose system disagrees; there:
- FFBIDX already returns the reference setting (c-last), consistent with the
conventional frames, so its raw lattice is safe -> use it. This recovers the
~3% of frames the unconditional version lost: FFBIDX is byte-for-byte neutral.
- de-novo (FFT/FFTW) return a Niggli-primitive cell with a DIFFERENT axis order
(c-first); merging it with the conventional (c-last) frames would corrupt the
data -> reject the frame instead.
Validation (lyso): FFBIDX c2 71.44% / jet 27.15% (both unchanged vs raw-lattice
baseline, CC1/2 94.6 / 91.9); FFT c2 +C+S 92.72% (CC1/2 95.8, all c-last,
consistent); FFT c2 de-novo 95.44% (unchanged). Verified per-frame that the c-axis
(~38A) is axis 2 in every merged frame - no axis-order mixing.
Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
e1e2ca8e49