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Jungfraujoch/tests
leonarski_fandClaude Opus 5 0fccbe21b5
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symmetry: the cell a group is adopted on is refined under that group
A space group confirmed from the intensities AFTER integration is one no
constrained fit has produced. The Bravais class is decided on the unrefined
indexing candidate, so a two-fold the spot positions never offered leaves the
freely refined metric standing in the group's own setting - a C 1 2 1 whose
alpha is 88.5 - and that cell goes to the report, the master file and the MTZ.

At adoption, re-refine the lattice under the group's constraint against the
accumulated rotation spots, at the geometry the images were integrated at, and
keep it when the spots do - the bar the indexer's own pseudo-symmetry guard
uses. Where they refuse it, report the nearest metric the group fixes and say
that a deviation that size is not refinement noise. A cell whose violation is
above MAX_METRIC_VIOLATION is the WRONG cell for its group rather than an
unconstrained one, and nothing here touches it: a visible mismatch must not
become a plausible-looking one.

The projection is applied as a change of basis, not as three rebuilt vectors:
the three-Coord constructor enforces a right-handed basis, and a left-handed
lattice came back with an axis flipped and its free angle replaced by the
supplement, which failed the merge outright.

Battery over 151 datasets, base against this: 144 byte-identical, 7 cells moved
onto their group's metric, no space group changed, no run gained or lost, open
arm 94/99 both ways. Every merge statistic of the seven is unchanged except
completeness, which rises on four and falls 0.1 % on one.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01KWkZ1o2aoQ9EimF2wtzBky
2026-09-15 15:57:12 +02:00
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