leonarski_fandClaude Opus 5
8364cfbc40
R_WORK and R_FREE score the data against a model scaled by k_overall, a symmetry-constrained anisotropic B and a flat bulk solvent. That scale is deliberate - a free per-shell rescale would reshape each map's radial amplitude profile and a batch of maps would no longer be comparable - but it can only bend one way with resolution, so whatever a dataset's own radial profile does that k*exp(-B s^2) cannot follow is reported as R. Two reductions of one crystal whose amplitudes differ radially therefore differ in R_FREE for a reason that has nothing to do with either fitting the model: measured on one such pair of runs, R_FREE moved a median +0.042 over eleven sets where phenix.model_vs_data, which scales per shell, moved +0.002. Report a second reading of the same fit: R_MODEL_SHELL_SCALED, one free scale per resolution shell of the merge table, with R_MODEL as the same sum without it and MODEL_RADIAL_MISFIT (RMS of ln k_shell) as the size of the rescale, so the reason a comparison is or is not readable is on the page. Over all the reflections, not the free 5%: nothing here is refined, so work and free estimate the same quantity and the split only costs precision. Nothing is written from it. On two sets, every output file - both maps, the anomalous map, the map coefficients, the MTZ, the HKL and the CIF - is byte for byte what the same commit produced without this change, and R_WORK and R_FREE are unchanged. On the pair above, the new R moves a median +0.0005 and holds every set inside 0.0065 except the one that is a real regression, which it puts first at +0.0174 where the old metric ranked it seventh. The battery reports it beside R_free, and scores neither. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT
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.