--export-unmerged now writes one row per reflection with its partials
summed, which is how a rotation dataset is normally handed to a scaling
program. The previous behaviour is still available as
--export-unmerged-partials.
Partials made the file's usefulness depend on the reading program's
partial-assembly settings. On an orthorhombic case only 31% of partial
sets passed aimless's default PARTIALS test, so it merged 2% of the file:
multiplicity 4.7 against our own 12.4, CC1/2 0.788, and CC against our
merged intensities 0.806. Summed, aimless uses 89% of the file and rejects
nothing: multiplicity 12.5, CC1/2 0.931, completeness 96.1 to 98.0,
pointless Laue confidence 0.669 to 0.792, CC 0.848. The other two test
crystals are ties overall and win their outer shells, and the anomalous
signal comes out stronger from the fulls. iotbx.merging_statistics, which
never assembled partials at all, now reports real merging statistics
rather than statistics of parts.
Events are grouped by Combine()'s own rule so the file and the merge
assemble exactly the same reflections; the sum is plain with variances in
quadrature and no partiality division, which reproduces the merge's full
times FRACTIONCALC to a few percent.
Per-part metadata is combined on a partiality-weighted centroid rather
than an intensity-weighted one: 8-41% of events have parts summing to zero
or less, where intensity weights are undefined or sign-flipped, and 10-21%
of intensity-weighted centroids fall outside the event's own frame range.
Events below --min-partiality are not written. Declaring a reflection whose
rocking curve caught a thousandth of itself as a complete measurement gives
a scaling program noise with a small sigma and it weights it heavily; there
is no partial test to catch it once it is a full. This is the same constant
already applied to the same quantity in the merge, and it is what takes the
orthorhombic case from CC 0.219 to 0.848. --min-partiality 0 writes every
event.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01CHMmeM1d489zvNFT7ZMN2P
leonarski_fandClaude Opus 5
bb5aaca68e