leonarski_fandClaude Opus 5
0eb9fb8a8b
Two measurements, neither of which changes what we write. phenix's "Multiple equally suitable arrays" is a tie between the two INTENSITY arrays, IMEAN and I(+)/I(-); iotbx scores F and F(+)/F(-) below them, so writing amplitudes as well is not what causes it. ctruncate's own output ties in the same place, so this is what phenix does with a CCP4 merged file rather than something rugnux does to a user. Column order, dataset and project names, and dropping the amplitudes all leave the tie exactly where it was; only removing one of the two intensity arrays clears it, and removing the Bijvoet columns would take the SHELX route with it. So the file stays as it is and the page now carries the label line per program, both formats, including the quoting the anomalous one needs. A program that asks iotbx for anomalous data by preference - hyss, find_peaks_holes, molprobity, the autosol import - needs nothing at all, which is now said as well. The page also said the MTZ form of that message names no choices. It names both, exactly as the mmCIF form does; corrected. DANO/SIGDANO stay out. Against a ctruncate file, DANO is F(+)-F(-) and SIGDANO is the quadrature sum of the two sigmas, bit-identical on every reflection, so the pair is a restatement of columns we already write - and the quadrature sum is the convention whether or not the mates share a scale model. Every consumer in the documented routes takes the Bijvoet columns directly, CCP4's own bp3 and afro ask for them in preference to F/DANO, and adding the pair costs 12.5% of the merged file while changing nothing phenix or Phaser sees. fft's anomalous Fourier is the one caller with no other spelling; the ctruncate command that makes it is now on the page. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
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.