2 Commits
Author SHA1 Message Date
leonarski_f 90bbba33bc writer: _model.cif from rugnux live keeps the input model's metadata, as the served model.cif does
The placed-model END block lost everything but the atoms, so the writer's _model.cif had no sequence
references, authors, software or secondary structure, and gemmi relabelled the subchains. The block now
also carries label_asym_id, label_entity_id and label_seq_id per atom and the input model's metadata as the
mmCIF categories gemmi writes without coordinates (metadata_mmcif), which the writer parses with gemmi and
puts back. The writer's _model.cif is now the same text as the one rugnux writes itself and as
/rugnux/model.cif serves. Older blocks without the new fields are read as before.

Test: a predicted myoglobin model through END -> CBOR -> writer gives byte-identical _model.cif/_model.pdb
to WritePlacedModel and to PlacedModelMmcif, with its _struct_ref, _entity_poly_seq, _audit_author,
_software and _struct_conf.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu
(cherry picked from commit 29d752e6a107e3b8bc71ad6e9af0d81064966537)
2026-10-22 20:18:51 +02:00
leonarski_f 8261b7354e v1.0.0-rc.176 (#86)
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* jfjoch_broker: Optional live Rugnux analysis of DECTRIS rotation collections inside the broker, with merged data, maps and the placed model written beside the master file, the rotation lattice in the scan result, and a "Rugnux live" tab and dashboard row in the web frontend.
* Rugnux: Faster processing, with molecular replacement and model validation spread over several GPUs and run on the Apple GPU on macOS.
* Rugnux: The polarization stated in miniCBF and d*TREK headers is used, twinned crystals' space groups are decided more reliably, and a run that finds no lattice still reports every image.

Reviewed-on: #86
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-10-19 07:03:28 +02:00