diff --git a/docs/CHANGELOG.md b/docs/CHANGELOG.md index 2f1c95d7e..6807fa598 100644 --- a/docs/CHANGELOG.md +++ b/docs/CHANGELOG.md @@ -1,6 +1,20 @@ # Changelog ## 1.0.0 +### 1.0.0-rc.180 + +* Rugnux: A placed model is refined by default - restrained maximum-likelihood refinement on the GPU (CPU without one), writing `_refined_model.cif`, `_refined_maps.mtz` and the difference-map blobs in `_blobs.json`; `--no-refine` skips it. +* Rugnux: `--mode refine` refines a model against merged structure factors from an MTZ or mmCIF file. +* Rugnux: The embedded restraint dictionary covers amino acids, nucleotides including common modified RNA nucleotides, common cofactors, crystallisation additives, waters and ions, with metal sites restrained from the model's LINK records. +* Rugnux: A model or reference file can be given among the inputs in any order, recognised by its contents. +* Rugnux: The geometry refinement algorithm option is now `-r, --geom-refine` (was `--refine`). +* Rugnux: Serial stills resolve the indexing ambiguity from the data when no model or reference is given, reject merge outliers by default, follow the run's measured rocking curve in prediction and partiality (also in `--mode scale`), and index reproducibly on the GPU. +* Rugnux: Reflections touching the beam-stop shadow are not integrated, reflections coarser than the low-resolution limit are merged and written (but kept out of the scale fit), and the polarisation plane is measured more reliably. +* Rugnux: Small-molecule runs report unit-cell e.s.d.s, in a SHELX `.ins` beside the `.hkl` and in the mmCIF. +* jfjoch_broker: Live Rugnux refines the uploaded model after placement; the web frontend's Rugnux live page has a hero panel with resolution, ISa, space group, placement and refined R-work/R-free, and its Mol* viewer shows the refined model and maps. +* Documentation: A new front page with download pages for Rugnux and the viewer, and the technical reference reorganised below it. +* Build: The fast-feedback indexer is part of the source tree instead of being downloaded at build time. + ### 1.0.0-rc.179 * Rugnux: Stills processing needs only the unit cell and space group beyond what the file records - detector distance, beam centre, tilt, panel placement, saturation level, gain and polarisation plane are found from the images - and is up to twice as fast.