leonarski_fandClaude Opus 4.8
02477f1ce4
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Fixes wrong space-group assignment on cubic insulin (true I2_13, a=77.6). SearchSpaceGroup: drop the lattice-centering gate (and the now-unused lattice_centering option). The indexer often returns the conventional cell, whose geometry hides I/F/C centering - that information lives only in the systematic absences. Stage B now tests every centering of the point group and confirms it from the data, so an indexer-reported 'P' no longer excludes I2_13/I23. (I23 and I2_13 remain indistinguishable by absences and are reported as such.) jfjoch_process: discard any unit cell stored in the input HDF5 by default so the cell is re-determined from scratch. A stale/wrong stored cell otherwise resolves the indexing algorithm to FFBIDX, which trusts that cell and locks onto the wrong lattice (Ins_I_3 went from 2.7% -> 76% indexing). A user-supplied -C cell still applies. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>