Adds --export-unmerged <file.mtz>, in --mode mx and --mode scale alike.
rugnux could only write merged reflections, which closed it off from the
programs that consume unmerged observations - aimless, pointless, careless
and iotbx.merging_statistics all read this file.
The column layout follows what pointless itself writes (H K L M/ISYM BATCH
I SIGI FRACTIONCALC XDET YDET ROT LP FLAG), with DELPHI, ZETA, BGMEAN and
BGVAR added because we have them and a scale model can use them.
Three details decide whether the file is usable:
Lorentz-polarization is applied and recorded in LP. It is per-observation
geometry spanning a factor of ~120 across a sweep and no reading program
can recover it; merging with no scale model at all gives R_meas 0.372 /
0.346 / 0.324 in the low shells without it against 0.183 / 0.218 / 0.257
with it. The partiality is not divided out - it stays in FRACTIONCALC -
and neither is the per-image scale, since these programs fit their own.
The observations are partials and are flagged as such, packed as
256*M + ISYM with LDTYPE=1. Without the flag pointless reads every part as
a whole observation and mis-assigns the symmetry; with it, a tetragonal
case assembles 8.29M parts into 1.15M observations and comes back as its
own space group at confidence 0.92.
The scan axis is written as the negation of the stored goniometer axis,
which is the Cambridge convention: against pointless's own orientation
matrix that agrees to 0.6 degrees, where the axis as stored disagrees by 40.
Merging the exported file with aimless reproduces rugnux's own merge to
CC 0.9997 on a tetragonal case and 0.9978 on a cubic one, and the
anomalous signal survives.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01CHMmeM1d489zvNFT7ZMN2P
leonarski_fandClaude Opus 5
5248b1bc00
