leonarski_fandClaude Opus 5
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The search already knows when several groups share an absence pattern - it scores them identically, marks them all in the candidate table and prints "Best space group: I23 or I213 (indistinguishable from these data)". The one-line summary then dropped that and reported only the representative, so the run's headline answer claimed a decision the diffraction had not made. Carry the alternatives through to the summary. It already has them: ProcessResult holds the whole SearchSpaceGroupResult. Space group: I23 (No. 197) or I213 (No. 199) - indistinguishable from these data Some of these pairs are enantiomorphs (P4_1 vs P4_3), where the choice needs phasing or anomalous signal. Others are not, and are worth naming because they surprise: I23 vs I2_13 and I222 vs I2_12_12_1 differ only by a screw whose condition h00: h=2n is ALREADY implied by the I-centering condition h+k+l=2n, so the screw has no observable signature at all. Checked over 35936 reflections with gemmi, the two absence patterns are identical - not nearly, but exactly. Of the 65 chiral space groups, 13 classes are indistinguishable this way, the largest being the four-way P3_112 / P3_121 / P3_212 / P3_221. The representative stays the lowest space-group number, which is why a cubic insulin comes out I23 where the deposited convention is I2_13. That choice is a convention and the summary now says so instead of implying it was measured. Co-Authored-By: Claude Opus 5 (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.