leonarski_fandClaude Opus 5
dce8d877d0
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RotationScaleMerge::Run() resumed its alternating-least-squares loop from wherever the previous call left off instead of restarting from the ingested data. A de-novo run calls it four times, so pass N was scaled at 3N iterations, not 3. Two identical calls on the same object produced merges correlating at 0.847 with ZERO bit-identical intensities; they are now 68010 of 68010 identical. Where that mattered is narrower than it sounds, and worth stating exactly. In a determined point group the fit is stationary from iteration 2 - over the battery the collapsed-scale guard drops 377 frames at three iterations and 397 at twelve, and 30 of 39 crystals drop nothing at any count - so production merges were barely touched, 38 of 39 rows character-identical. But the SEARCH merges in P1, where a reflection has two or three observations, and there the fit never reaches a fixed point at all: the same guard drops 417 frames at one iteration and 1101 at three. A factor 1.05 against a factor 2.6, same code. So the defect lived in the one arm whose output the user cannot recover from downstream - the arm that picks the space group. Fixing it moves the statistics the promotion gates are calibrated on. The population as a whole does not shift (median change 0.9-2.7% over 280 matched candidates) but the tails do, p90 by 8-14%, and that is exactly where a promotion is decided. On the two crystals that decide, the H statistic's two populations SWAP ORDER: a genuine tetragonal 4->422 goes 1.685 -> 1.819 while a trigonal 3->32 twin law goes 1.906 -> 1.665. No H bound exists any more that keeps the genuine case and refuses the twin - the noise the loop was adding had been acting as a brake. Of the four statistics only b and R_meas still order the two correctly. Set max_systematic_b_ratio 1.90 -> 1.78, by a rule written down before the population statistic existed: take the statistic with the largest spurious_min/genuine_max on the population its gate actually sees, put the bound at the geometric midpoint. That is sqrt(1.711 * 1.853) = 1.78. Battery 36/39 space groups matching XDS, the same as before the scaling fix and one better than the scaling fix alone; the three mismatches are the known references where XDS is wrong. The refusal now reaches the user by name. The bound's margin is 4% either side - SMALLER than the p90 shift this very commit produced in that statistic. It separates the two crystals that exist and is not robust to another input shift, which is written into the header rather than left to be discovered. Two hazards go with it: re-measuring it must hold the scaling correction surfaces fixed, since changing the iteration count re-rolls their cross-validated on/off decision on 7 of 39 crystals for ~0.3 in ISa, all-or-nothing and non-monotone; and --scaling-iterations stays at 3 on both arms, confirmed rather than assumed (production 2->3 moves <I/sigma> +1.38% and 3->6 only +0.13%; the search gives the identical space group on all 39 crystals at 2 and at 3, and loses one at 1). Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01FBumeJVx4oeXxiBRpkrE5H