leonarski_fandClaude Opus 5
b6d3dcc6fe
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Candidate selection promoted a later cell whenever it indexed 0.05 more of the accumulated spots. That margin is not meaningful when the candidate is a near-integer volume multiple of the incumbent: multiplying an axis halves the reciprocal spacing, so the multiple has a lattice point wherever its sub-cell has one and another in between, and it collects spots the sub-cell leaves unindexed for reasons that have nothing to do with the crystal. The indexed fraction is biased in its favour, and a small lead is not evidence. On one rotation dataset the true cell and a spurious 5x supercell were separated by 0.003 of indexed fraction against a bar of 0.05 - close enough that the -march flags the binary happened to be built with decided it. The baseline build kept the true cell and merged to an R-free of 0.24 against an external model; an -march=x86-64-v3 build (what CI uses) took the supercell, carried it into a doubled cell and a different space group, and merged to an R-free of 0.58, which is noise. Both were reproducible, five runs each, and independent of thread count. An integer multiple now has to index 1.5x the incumbent, the same shape the lower-symmetry-setting guard next to it already uses. A real superstructure's satellite rows are a large share of its spots and clear that comfortably. Both builds now agree on the true cell with a wide margin. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>