leonarski_fandClaude Opus 4.8
a4cc908ff1
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The Padilla-Yeates L-test paired each reflection with a neighbour two steps along an axis ((h+2,k,l) etc.). A step of 2 preserves the reflection condition of P/I/C/F/A/B lattices but violates R-centring (-h+k+l = 0 mod 3, since 2 != 0 mod 3), so every neighbour was systematically absent -> zero pairs, and the L-test silently did not run on ANY rhombohedral crystal (twinning there was left to the weaker second-moment test alone). Add diagonal (1,1,0)/(1,1,3) fallback steps that preserve the mod-3 condition in both obverse and reverse settings, tried only when the axis steps find no present partner (P/I/C/F behaviour unchanged). On the twinned R3 insulin the L-test now runs: 25k pairs, <L^2> = 0.224 -> twinning detected. Also write the twinning indicators to the output mmCIF next to ISa: _reflns.pdbx_L_test_mean_abs_L / _L_test_mean_L_squared / _second_moment_I, as free-text pdbx values, guarded on pair/reflection count. Threaded the TwinningAnalysisResult into WriteReflections (both the full-pipeline and --scale callers). Note: on rhombohedral lattices the L-test reads ~0.03 lower than on P/I/C/F (its allowed step is slightly more local), so it separates the insulin twin pair only weakly (twinned 0.398 vs untwinned 0.427) and the second moment remains the cleaner discriminator there. 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.