leonarski_fandClaude Opus 5.5
7eed4a5e0b
shelx_check.py refines the row's published structure (manifest key "cod", cached from the Crystallography Open Database into the site's cod_cache) against rugnux's p.hkl with one fixed recipe: data reindexed into the COD setting (lowest-R1 integer matrix), non-H anisotropic, H fixed, EXTI, MERG 2, three rounds of SHELXL's suggested weights. It records R1/wR2/GooF/EXTI/WGHT/residual density/R(int)/R(sigma)/K of the strongest bin and a fixed-model R1(F) (|Fc| of the COD model as published, gemmi). Reported, never scored. The report gets a small-molecule table; compare lists SHELXL R1/wR2/GooF/EXTI deltas; report/compare fill the check in for older runs. COD entries matched by Niggli-reduced cell and space group: aspirin 7050897, citric acid 5000063, HEPES 2224210, YAG 2003066, L-cystine 1513328 (2005, replaces the 1959 model for refinement), cytidine 2001311, 3,5-dinitrobenzoic acid 4510615, L-alanine 2104782, metformin HCl 2108029, NiCl2(dppe) 2012031. cuhf2 has no reference cell and no match: left without one. SHELXL is called, not shipped (site key "shelxl" or PATH; it comes with CCP4). Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01K5K8jvPPbmCrbqnWkddTuB
16 lines
683 B
JSON
16 lines
683 B
JSON
{
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"_comment": "Copy to site.json beside battery.py (not committed), or anywhere and point JFJOCH_BATTERY_SITE at it. Paths are absolute; a relative manifest resolves against tools/battery/.",
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"runs_root": "/path/to/battery/runs",
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"lock_file": "/path/to/battery/full_run.lock",
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"gpulock": null,
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"baseline": null,
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"baseline_private": null,
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"pdb_cache": "/path/to/battery/pdb_cache",
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"cod_cache": "/path/to/battery/cod_cache",
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"shelxl": null,
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"arms": {
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"open": {"manifest": "open.json", "reference": "deposition", "data_root": "/path/to/battery/open"},
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"inhouse": {"manifest": "inhouse.json", "reference": "xds", "data_root": "/path/to/battery/inhouse"}
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}
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}
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