In anomalous mode the merge keeps the two Friedel mates as separate rows,
which WriteMtzReflections emitted verbatim - two IMEAN rows per Bijvoet pair
that downstream tools had to re-collapse. Pair the mates into one row per
reflection with the standard CCP4 anomalous layout: IMEAN + I(+)/I(-) and the
matching F/F(+)/F(-) amplitudes. A single HKLKeyGenerator(merge_friedel=false)
yields both the shared ASU group key and which mate a row is (.plus); IMEAN/F
are the inverse-variance Friedel mean, centrics/unpaired keep one hand with the
other missing. aimless/mtz2sca/ANODE now read the file directly. The
non-anomalous MTZ path is unchanged.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
ce12d69751