From four whole-branch code reviews of rc166. Reviewing the net diff rather than
the commits found what per-commit review structurally cannot: a later commit
leaving an earlier one's claim standing, and two cases of a later commit quietly
undoing an earlier one.
THE FITTED RESOLUTION WAS THE P1 CROSS-CHECK'S. The block that merges in P1 to
write <prefix>_P1.mtz saves and restores the error model around itself, because
that merge is not the run's answer. A later commit taught the same function to
report the CC1/2 resolution fit and did not extend the list, so every de-novo
rotation run in a non-P1 group has been quoting FITTED_RESOLUTION - the number
the report itself calls the one to quote - from a merge with n_ops times the
unique reflections at a fraction of the multiplicity.
AND IT ROUND-TRIPPED THE SPACE GROUP THROUGH ITS NUMBER. A number names only the
reference setting, which stopped being enough when the search learned to adopt
P 1 1 2(1) or I 1 2 1. Everything written after that block - the unmerged MTZ
included - therefore carried the reference setting while the merged file carried
the adopted one: two files describing one dataset in two different settings. It
now carries the group.
A PONI CANNOT STATE A MIRRORED OR QUARTER-TURNED DETECTOR, and the fits became
orientation-aware on this branch while the writer did not. It wrote five numbers
that silently described a different geometry from the one measured; it now
refuses, and says the JSON beside it has the full one.
A REFUSED FIT'S ERROR BARS COULD BE HANDED BACK AS AN ACCEPTED GEOMETRY'S.
RingOptimizer::Run writes its uncertainty only where the solve is usable, and
CalibrateFromSpots runs it twice - tilt free, then tilt pinned. A failed second
fit kept the first's sigmas, valid flag and all. It is cleared on the way in.
ONE RULE FOR NOT MEASURED. The report had four conventions for it and printed the
same missing quantity two ways on adjacent lines: SIGANO as the literal "nan" and
CC_ANOM by absence, for a Friedel-merged run that split no Bijvoet pair - which is
the default. A quantity a run did not measure now writes no key, and the shell
table's dash follows the same rule rather than a 0.0% that reads as a measured
total failure. ANISOTROPY_D_MIN_BEST also stops printing nan when only its first
principal direction is unmeasured.
Four claims that a later commit made false are corrected where they stand: the
merge header promising an order-independence the balancing rule gave up, the
reference page arguing against CCanom 28 minutes before it shipped, the screw
threshold whose "three dead reflections clear it" the evidence floor caps at 19.2
nats, and a shell comment calling equal width in 1/d^2 equal volume.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 5
7bb74a9dc8