<prefix>_unmerged.mtz is what another scaling program needs - aimless,
pointless, careless, iotbx.merging_statistics - and a run that did not ask for
it up front had to be repeated to get it. It is now written on every run that
has an output prefix, in --mode mx and --mode scale and with --no-merge,
alongside the merged files and replacing none of them. --no-export-unmerged
turns it off; --export-unmerged is still accepted and now does nothing.
The summed form is the default one, as before: each rocking event's partials
combined into one full, written at the batch its rocking curve is centred on.
--export-unmerged-partials still additionally writes the unsummed
<prefix>_unmerged_partials.mtz for a program that would rather sum them itself.
Both write sites gated on the export flag alone and would have written a file
called "_unmerged.mtz" when there was no output prefix. That could not happen
while the export was opt-in and a prefix was implied by asking for it; with the
export on by default it would fire on any prefix-less run. They now use the same
guard the merged writes use.
Verified on the rotation test dataset: written by default, by --mode scale and
under --no-merge, absent with --no-export-unmerged.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_016WmryXe8ASbNi632sUMfsa
leonarski_fandClaude Opus 5
472f7bcd47
