The rotation geometry walk kept re-integrating while the post-refinement at
the adopted geometry still committed a move, up to four rounds. It never ended
on its own: every walking run hit the cap, and with the cap lifted to twelve
every one hit twelve. Each round's fit predicted a held-out gain the
re-integration at its geometry then did not realise - the realised residual
stayed flat from the first round, or passed a minimum and rose again while the
distance crept on along the distance/cell-scale degeneracy - so the cap decided
where on the drift the run stopped.
A round is now kept only when the held-out residual measured by the pass
re-integrated at its geometry falls below the best round's by more than the
standard error of the difference. The first round that does not ends the walk,
and the run goes back to the best round (one more pass, since the canonical
files were written by the last). The walk also stops when re-indexing pushes
the fitted cell back on the same length in the same direction on two rounds
running: the fit keeps asking for a cell nothing ratifies. The cap is 8; a
walk still paying at the cap keeps its last (= best) round, sets
geometry_not_converged, and the report flags GEOMETRY_NOT_CONVERGED. Either
way the kept round is judged against the header-geometry pass by
RefinedPassIsWorse, as before. PASS_DECISION lists distance and realised
residual per round and why the walk ended.
Runs whose post-refinement does not commit a move of more than one step do not
walk and are unchanged.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 5
4b0c33a473
