leonarski_f
794db0ca34
The refinement of a placed model gets the run's cancel flag (RefinementSettings::cancel, through CancelFlag::RunFlag), so the broker's deadline or a cancel - and Ctrl+C in rugnux - cuts a running refinement short with what its finished trials found. RefinementResult::cancelled goes to the live status as rugnux_live_refinement.cancelled (API, regenerated clients) and to the step's note. Hero: once refined, the model card's headline is "R-work / R-free, refined" (e.g. 0.32 / 0.35), its green/red still the placement verdict, the placement and fit in the context line. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu (cherry picked from commit 395016a30c2bc2aa26fdf2cec2ced9cebe6fad80)
2.4 KiB
2.4 KiB
RugnuxLiveRefinement
The placed model refined against the merge it was placed on, as the report's REFINE_ keys state it. Set where a placed model was refined or its refinement failed; absent where the model was not placed, or refinement is off (it runs only with a GPU in live mode).
Properties
| Name | Type | Description | Notes |
|---|---|---|---|
| performed | bool | Refinement ran; false with `reason` where it failed | |
| cancelled | bool | The deadline or a cancel cut the refinement short: the weight trials that ran were chosen among, the rest left out (cut before the first, the model is the placement's) | |
| reason | str | Why refinement did not run to the end; empty otherwise | |
| on_gpu | bool | ||
| seconds | float | Wall time of the refinement | |
| r_work | float | R-work of the refined model (after the restrained stage, else after the rigid body and grouped B) | [optional] |
| r_free | float | R-free of the refined model, on the same reflections as `r_work` | [optional] |
| rmsd_bonds_a | float | RMS deviation of the bond lengths from the dictionary, where the restrained stage ran | [optional] |
| rmsd_angles_deg | float | RMS deviation of the bond angles from the dictionary, where the restrained stage ran | [optional] |
| blob_count | int | Unexplained blobs of the refined model's mFo-DFc map (above 3 sigma, peaking above 4) | |
| blobs | List[RugnuxLiveBlob] | The strongest blobs, at most 50, strongest first |
Example
from jfjoch_client.models.rugnux_live_refinement import RugnuxLiveRefinement
# TODO update the JSON string below
json = "{}"
# create an instance of RugnuxLiveRefinement from a JSON string
rugnux_live_refinement_instance = RugnuxLiveRefinement.from_json(json)
# print the JSON string representation of the object
print(RugnuxLiveRefinement.to_json())
# convert the object into a dict
rugnux_live_refinement_dict = rugnux_live_refinement_instance.to_dict()
# create an instance of RugnuxLiveRefinement from a dict
rugnux_live_refinement_from_dict = RugnuxLiveRefinement.from_dict(rugnux_live_refinement_dict)