leonarski_fandClaude Opus 5
d275bbcae7
The five named standards are a convenience, not the limit of what a powder calibration can be run against. A unit cell given with -C now IS the standard in --mode calibration, and its rings are enumerated from that cell. A cell alone does not give a ring list, though: the centring and any glide decide which hkl the lattice actually diffracts into, and the fit pairs the innermost OBSERVED ring with the innermost LISTED one - so a list opening with a reflection that is not there scales the whole calibration by the ratio between them. Where -S is given, the absences come from the space group itself via gemmi, which covers centring, glides and screws in one mechanism rather than the three hand-written conditions the built-in table uses. The two agree exactly on LaB6 and CeO2, which is the cross-check that says the gemmi route is safe to hand a user's cell. They do NOT agree on silicon, and the test now pins that: Fd-3m's symmetry absences are only the F centring, while silicon's 222 and its relatives are extinguished by its two-atom basis - a structure-factor absence, not a symmetry one, so no symmetry handler can know it. gemmi offers 24 rings where the diamond condition gives 18. The extra rings do not move the first one, so the distance is not scaled, but they are rings with no intensity offered to the matcher - which is why --calibrant si stays, and why the usage text says -S supplies symmetry absences only. Without -S the cell is taken as primitive and the log says "assumed primitive". Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01NfuDvf5ipV3Hi8TiCUKD27
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.