jungfrauandClaude Opus 5
7762d8bd30
Two changes to what the scaling stage does at all, rather than to how fast it does it. Ingest converted every integrated partial into the eighty-byte record the scaling works on, and then threw away whatever fell outside the requested resolution range. On a large cell that is sixty-three million records built and fifty-seven million discarded - five gigabytes written, most of it to be skipped by every consumer afterwards. It now emits a twenty-four byte key per observation, sorts and buckets those, decides from the runs which raw hkl the range keeps, and builds the full record only for the survivors. The flux meter still sums a frame's whole background in that frame's own order on one thread, because it is the number every merged intensity is divided by; the first usable d is still taken over the run rather than over the survivors; and the sort order was already total, so how the keys are filled cannot change it. The other is the pre-pass. It exists to choose a space group and post-refine the geometry, and its merged intensities are discarded - the second pass makes them again at the refined geometry. It was nonetheless fitting the decay, absorption and modulation surfaces, measuring radiation damage and sweep quality, assigning R-free flags, converting to amplitudes, walking the observations again for R_meas, splitting the anomalous pairs and analysing twinning, all for a result nobody reads. A flag threaded from the call site turns that off on the pre-pass, following the convention the anomalous split already used. What the pre-pass keeps is what is read later: the merge itself, the error model, the resolution cutoff, and the whole per-shell statistics block - because the second pass is judged against the first, and that guard needs the pre-pass's completeness and CC1/2. The flag that says the statistics exist is untouched and still set unconditionally; moving it is what disabled the guard entirely in an earlier attempt at this, and with it the completeness bound, the CC1/2 bound, the lattice-conflict test and the fall back to the header geometry. One consequence to be aware of: the pre-pass's CC1/2 is now measured without the correction surfaces while the second pass's is measured with them, so the two are no longer compared on quite the same footing. It moves the guard in the direction of firing less readily, never more, so it cannot roll back a good pass - but it is a small loss of sensitivity and the next commit removes it. Merged output byte-identical on a large-cell set, a high-multiplicity one and a small one; battery 6m28s against 7m55s, space group unchanged on all 24 crystals. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_011n8riB6X59oRjkrSHzNPAU
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.