From b791ece59de56d1c09bdaeb2ecaefdccb6eb2d42 Mon Sep 17 00:00:00 2001 From: Filip Leonarski Date: Tue, 22 Sep 2026 19:35:33 +0200 Subject: [PATCH] tools/battery: 6pxb accepts P 32 1 2, the supergroup of its deposited hand The row's alternative was labelled P 31 1 2 (151) while its own reason argued for P 32 1 2; the deposited P 32 has P 32 1 2 (153) as its 312 supergroup, and P 31 1 2 is accepted from it as the hand, so scoring is unchanged (rugnux's P 31 1 2 still passes as an accepted alternative). Evidence re-checked on the rc173 run: the added two-folds correlate at 0.98-0.99 against 0.98 for the three-folds and 0.32-0.40 for the 321/622 operators, POINTLESS on the P1 merge picks P -3 1 m at likelihood 1.000, and the zone centric in 312 but not in 3 reads centric (+435 nats). The deposition's 55502 unique reflections to 1.747 A are what Laue class -3 holds, so the depositor merged in point group 3; the model breaks the two-fold at a level it can resolve (R 0.22 vs 0.25 for the two indexings). Both answers stay accepted. The row is pinned to the first sweep (0-180 deg at 200 mm); the second (180-360 deg at 300 mm, half the exposure, files numbered by phi) is the same crystal's continuation, and the two were tied on frame count, so the choice rested on the alphabetical tie-break. The earlier P 6 2 2 over-promotion was rugnux's and is refused by the current code. Co-Authored-By: Claude Opus 5 (1M context) Claude-Session: https://claude.ai/code/session_013nW6FNRP1bBJJ8pfHiByAT --- tools/battery/open.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/battery/open.json b/tools/battery/open.json index 3f0187365..33cdc1b18 100644 --- a/tools/battery/open.json +++ b/tools/battery/open.json @@ -33,7 +33,7 @@ {"id": "6oel", "input": "6oel/1449-8_3_001.img", "ref": {"sg": "F 41 3 2", "sgno": 210, "cell": [328.1, 328.1, 328.1, 90.0, 90.0, 90.0], "dmin": 3.1}, "tags": ["SMV", "cubic"], "tiers": {"smoke": "SMV reader (ADSC), cubic F4132"}}, {"id": "6p8p", "input": "6p8p/14_12_1_0001.cbf", "ref": {"sg": "P 4", "sgno": 75, "cell": [97.525, 97.525, 60.134, 90.0, 90.0, 90.0], "dmin": 1.635}, "tags": ["cbf", "tetragonal"]}, {"id": "6pb3", "input": "6pb3/14_16_1_000001.cbf", "ref": {"sg": "P 6", "sgno": 168, "cell": [100.436, 100.436, 48.86, 90.0, 90.0, 120.0], "dmin": 2.048}, "tags": ["cbf", "hexagonal"]}, - {"id": "6pxb", "input": "6pxb/TJB1_3_rachel_1_0001.cbf", "ref": {"sg": "P 32", "sgno": 145, "cell": [64.021, 64.021, 119.447, 90.0, 90.0, 120.0], "dmin": 1.747}, "ref_alternatives": [{"sg": "P 31 1 2", "sgno": 151, "why": "Our merge and POINTLESS (Laue confidence 0.999) both read point group 312, the added two-folds correlate at or above the level of the three-folds nobody disputes, and merging in P 32 1 2 lowers R_meas from 0.0716 to 0.0662 at twice the multiplicity. Against that, the deposited model's six chains pair under the added two-fold at 0.3-0.7 A, which is more than coordinate error at 1.75 A, and ZANUDA settles on a different trigonal supergroup (P 32 2 1) whose operators these data do not support (CC 0.18-0.47 against 0.75-0.99 for P 32 1 2's). Neither answer is established in either direction, so both are accepted"}], "tags": ["cbf", "trigonal"]}, + {"id": "6pxb", "input": "6pxb/TJB1_3_rachel_1_0001.cbf", "pinned": true, "ref": {"sg": "P 32", "sgno": 145, "cell": [64.021, 64.021, 119.447, 90.0, 90.0, 120.0], "dmin": 1.747}, "ref_alternatives": [{"sg": "P 32 1 2", "sgno": 153, "why": "The deposition merged in point group 3 (its 55502 unique reflections to 1.747 A are what Laue class -3 holds, twice what -3 1 m would) and refined six chains in P 32. The intensities read point group 312 instead: the three added two-folds correlate at 0.98-0.99, at or above the three-folds nobody disputes (0.98), against 0.37-0.40 for the 321 and 622 operators, POINTLESS on our P1 merge picks P -3 1 m (likelihood 1.000), and the reflections centric in 312 but not in 3 are distributed as centric (+435 nats), which a twin law cannot produce. Against that, the deposited chains pair under the added two-fold at 0.3-0.7 A, more than coordinate error at 1.75 A, and the model tells the two indexings apart (R 0.22 against 0.25), so the two-fold may be a near-exact non-crystallographic one; ZANUDA settles on P 32 2 1, whose operators these data do not support. Neither answer is established, so both are accepted; P 31 1 2, which the data cannot separate from P 32 1 2, is accepted as its hand"}], "tags": ["cbf", "trigonal"]}, {"id": "6pxc", "input": "6pxc/TJB6_1_Rachel_1_0001.cbf", "ref": {"sg": "I 2 2 2", "sgno": 23, "cell": [44.19, 64.827, 87.239, 90.0, 90.0, 90.0], "dmin": 1.6}, "tags": ["cbf", "orthorhombic"]}, {"id": "6r72", "input": "6r72/V-CK63-8-ld_1_master.h5", "ref": {"sg": "P 1 21 1", "sgno": 4, "cell": [117.805, 110.754, 155.615, 90.0, 93.23, 90.0], "dmin": 3.95}, "pinned": true, "tags": ["h5", "monoclinic"]}, {"id": "6rlr", "input": "6rlr/_b4_1_master.h5", "ref": {"sg": "P 1", "sgno": 1, "cell": [39.986, 39.998, 63.643, 80.39, 76.29, 68.15], "dmin": 2.0}, "tags": ["h5", "triclinic", "twin"]},