leonarski_fandClaude Opus 5
3ed7628dd5
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rotation_lattice is the CONVENTIONAL cell and carries its centring beside it, but LatticeSearchForClass reaches the character table through a Niggli reduction that takes whatever it is handed to be primitive. This arm is entered exactly when the indexed centring differs from the fixed group's, which includes every centred indexed lattice - so the cell was being reduced as a lattice with the wrong point set. The other lattice arithmetic in this file already goes through ToPrimitive for the same reason. What that could cost: a C-centred orthorhombic conventional cell read as primitive is itself a perfectly good oP metric, so -S P212121 on one would match character 32, reindex by the identity with a residual of zero, and report that it had re-seated the reflections. The centring then agrees, so the guard added alongside this arm - which exists to stop exactly that merge - never fires, and the run merges with an absence rule that deletes half the reflections the crystal has. Measured on the 38-crystal rotation battery, every crystal pinned to its XDS reference space group with the new --force-xds-sg: 35/38 groups correct, and the same 3 runs abort before and after. The fixed-group arm is reached by 4 crystals; 3 of them index P-centred, where ToPrimitive is the identity. The one crystal that feeds a genuinely centred cell in (F-centred cubic against a reference P3121) refuses either way, with a byte-identical message. Both crystals the arm re-seats successfully (P -> C 1 2 1) produce byte-identical merged CIFs. So this removes the hazard without moving a result. --force-xds-sg is new: the harness only ever ran de novo, so the fixed-group path had no coverage in it at all. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01Y5XisyYxmF8mUEQjzpMRe2
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.