leonarski_fandClaude Opus 4.8
7fe12773de
Compute SigAno = <|I(+)-I(-)|>/<sigma(I(+)-I(-))> per report shell and overall from the full-multiplicity I(+)/I(-) Bijvoet split, store it on MergeStatisticsShell, and surface it in the console merge-statistics table (new SigAno column) and the mmCIF via the standard wwPDB PDBx items _reflns.pdbx_absDiff_over_sigma_anomalous (overall) and _reflns_shell.pdbx_absDiff_over_sigma_anomalous (per shell) - the dictionary's home for this quantity, so no jfjoch_ local item is needed (unlike ISa). SigAno approaches ~0.8 for pure noise and rises above 1 with real anomalous signal. A half-set anomalous CC is deliberately not used: its two half estimates are complementary partitions of one observation pool (dI0 + dI1 = 2*dI_full), so differencing the two Bijvoet hands cancels the large common intensity that keeps CC1/2 non-negative and, once the anomalous SNR per half drops below 1, drives the correlation towards -1 rather than 0 - misrepresenting a weak-but-real signal. Emitted only when an anomalous split was made (has_anom guard), so a non-anomalous merge keeps its stats block and shell-loop columns byte-for-byte. Export-neutral: the I(+)/I(-)/IMEAN accumulation is unchanged. On low-energy S-SAD test data SigAno tracks XDS (13 keV null ~0.89, 6 keV ~1.44, 5 keV ~1.5-1.7) and never goes spuriously negative. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive data from the PSI JUNGFRAU and EIGER detectors.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.