Three changes to how the trajectory of commit 2bfb84bc4 moves and ends:
- A step is taken while its trial lowers R-free or R-work by more than the tie and its R-free stays within the
tie of the best so far; the trajectory then ends at its best step. On a deposited model, whose free set it
was fitted to, R-work falls while R-free rises, and the trajectory now ends where it began instead of walking
on while R-work falls.
- Positional steps try the weight halved as well as doubled: at a fixed weight the geometry loosens as the model
improves (the X-ray gradient grows with D) until the trials leave the bounds, which stopped 8dqb's
trajectories at 2 A (angles > 2.0 deg at w0/128 by step 6).
- The final ladder's choice replaces the trajectory's end only where it displaces it (geometry within bounds,
R-free lower by more than the tie); before, its first rung was taken by default, two more cycles of movement
that on deposited models cost R-free.
Deposited models (14 parity sets), R-free after refinement vs refine-combined: mean +0.0058 -> +0.0016
(e.g. 7n2s +0.012 -> +0.003, 9rcs +0.013 -> -0.008, 7d98 +0.015 -> +0.003, 9yl4 +0.010 -> +0.003), the time
halved against refine-combined. MD starts, median R-free (REFMAC 0-cycle scorer), previous commit -> this:
5f6m 0.167 -> 0.168, 8dqb 0.294 -> 0.297, 7arr 0.278 -> 0.290 (REFMAC 0.311), 11if 0.244 -> 0.245, 5reo 0.258 ->
0.259, 7d98 0.335 -> 0.335. Determinism: run A == run B == --trials-at-once 1 on 5reo, 9rcs and a 5f6m MD start.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu
(cherry picked from commit c2b55aab1aaff637d9484dec0d25003b5c4a3857)
leonarski_f
3b06bcee78