leonarski_fandClaude Opus 4.8
21dd99524f
When a space group is supplied without a reference cell, de-novo two-pass rotation indexing fed the FFT's Niggli-reduced primitive cell straight into XtalOptimizer as if it were the conventional cell. For non-primitive lattices (centered I/F/R/C, or hexagonal where the primitive pair sits at gamma=60) the conventional-system model then refined to a wrong minimum and indexed 0% of frames: cytC (P3121) gave 103.9/103.9/78 instead of 83.7/83.7/88.6, insulin (I213) 66.7 instead of 77.65, insulin-R3 51/51/36 instead of 81.4/81.4/33.3. Run LatticeSearch on the FFT primitive cell (it already yields the correct conventional cell + reindex for I/F/R/C). For the one remaining gap - a metrically hexagonal lattice that the geometry-keyed search lands on the ortho-hexagonal C setting - re-express the reduced primitive cell in conventional hexagonal axes (b -> b - a opens gamma 60 -> 120). De-novo "-S" now indexes cytC/insu/Ins_H/lyso/MyoB/EP/lyso_ref at 100% with the correct cell; the "-C -S" path is unchanged. The helper stays in this .cpp (g++) rather than CrystalLattice.h to avoid recompiling CUDA units, which is broken under the box's CUDA-13 nvcc; promote it to a method once that is fixed. 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.