Three reporting changes. None of them touches a decision: the merged .mtz,
.hkl, .cif and _image.dat are byte-identical before and after on two test
crystals, and the space group and cell are unchanged. REPORT_VERSION moves to
3 and one warning appears where the second change is working.
The alternatives line was misleading. "Best space group: C2 or P21 or P2
(indistinguishable from these data)" sat forty lines below the run's single
cell, which is C2's. P2 and P21 are primitive: their lattice is a sub-lattice
of that one, their cell has half its volume, and their indices are not the
ones in the written files. A user acting on "P21" got a group name with no
cell, beside a cell belonging to a different group, with nothing saying so.
The report now names the alternatives whose centring differs from the chosen
group's, gives the volume ratio of the cell each implies, and says that
adopting one means reindexing. It stays byte-identical when every alternative
shares the chosen centring, which is every other case that occurs - the
enantiomorphic and origin-ambiguous pairs, where one cell really does describe
them all. It does not print derived cell constants: the primitive cell of a
C-centred monoclinic is not P2's conventional cell, and deriving that is a
reduction plus a per-group setting choice, which is more than a report line
should carry.
A centring the data could not test now says so. Prediction runs in P so the
search can confirm a centring from the reflections it extinguishes, but when
the indexer returns the primitive sub-cell those reflections are never
predicted, and an absent count of 0 reads as "predicts no absences" when it
means "none was measured". The search abstains correctly and the centring is
then taken from the metric, but none of that reached the user. The candidate
table gains a three-valued centring column and the report raises a warning
where the metric decides it. No decision logic changed - the flag is two
counts the search had already made, and nothing reads it back.
The twin-law H is now reported for every operator, and the adopted promotion's
ratio against its bound. It was previously visible only inside a refusal
message, which is why recalibrating that bound recently required rebuilding
the statistic from reference data rather than reading it out of runs we
already had. The ratio is reported at the Stage A promotion where it is
computed, not in the Stage B table, whose rows all share one point group and
would have printed the same number on every line.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01CHMmeM1d489zvNFT7ZMN2P
leonarski_fandClaude Opus 5
3175e65400