From 1e557b66fef0ec303668a22d211a1b255547a253 Mon Sep 17 00:00:00 2001 From: Paullo9 Date: Sat, 31 Oct 2026 02:48:34 +0100 Subject: [PATCH 1/2] test: pin orix reduce with its zone built from (end, start) The orix misorientation pins gain orderedZoneAngle and orderedZoneReduced per draw: orix 0.15.0 runs its own Misorientation.reduce loop with OrientationRegion.from_symmetry(end, start) instead of (start, end). The script asserts that this returns the smallest angle on every draw. Every existing field of the fixture is unchanged (same seed, same draws); the file only gains the two fields. Co-Authored-By: Claude Opus 5.5 --- .../Fixtures/orix-misorientation-pins.json | 2 +- tools/pins/orix/misorientation-pins.py | 25 ++++++++++++++++++- 2 files changed, 25 insertions(+), 2 deletions(-) diff --git a/Tests/DiffractoOrientationTests/Fixtures/orix-misorientation-pins.json b/Tests/DiffractoOrientationTests/Fixtures/orix-misorientation-pins.json index ab78fb4..d24bdae 100644 --- a/Tests/DiffractoOrientationTests/Fixtures/orix-misorientation-pins.json +++ b/Tests/DiffractoOrientationTests/Fixtures/orix-misorientation-pins.json @@ -1 +1 @@ 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diff --git a/tools/pins/orix/misorientation-pins.py b/tools/pins/orix/misorientation-pins.py index 37ac408..2ecb729 100644 --- a/tools/pins/orix/misorientation-pins.py +++ b/tools/pins/orix/misorientation-pins.py @@ -7,6 +7,13 @@ The kit's `Misorientation(matrix, source: Gl, target: Gr)` is the same object: the matrix maps source-crystal vectors to target-crystal vectors, the equivalents are g_target R g_source. Asserted here: the matrix of each orix equivalent equals the product of the matrices of its factors. + * orix's `reduce()` loop with its zone built as `OrientationRegion.from_symmetry(end, start)` (`orderedZone*` fields). orix's + `reduce()` takes `end * M * start` for every symmetry pair and stops at the first one inside `from_symmetry(start, end)`, whose + distinguished points are `start.outer(end)` = start . end. The smallest angle of `end * M * start` lies in the Voronoi cell of + the identity among end . start, the inverse set. The two sets are the same when end . start = start . end (the product set is + a group, for example when one group normalises the other); otherwise orix's zone is the inverse of the right one, holds no equivalent on some draws, + and the loop falls through to the last pair (or stops at a larger angle inside the wrong zone). The same loop with + `OrientationRegion.from_symmetry(end, start)` returns the smallest angle on every draw (asserted here); the kit is compared with it. * `Orientation.in_euler_fundamental_region()` for the eleven Laue classes (and -3m in both settings). The symmetry groups are built from the kit's own generators (CrystalOrientationSymmetry.init, copied below), so orix and the kit share the settings: unique axis b for 2/m, hexagonal a = x, b at 120 degrees, -31m (twofold perpendicular to a) by default. @@ -21,6 +28,7 @@ from pathlib import Path import numpy as np from orix.quaternion import Misorientation, Orientation, Rotation, Symmetry, symmetry as S +from orix.quaternion.orientation_region import OrientationRegion from scipy.spatial.transform import Rotation as SR KIT = Path(__file__).resolve().parents[3] @@ -76,6 +84,16 @@ def ang(R): return float(np.arccos(np.clip((np.trace(R) - 1) / 2, -1, 1))) def mats(r): return r.to_matrix().reshape(-1, 3, 3) +def reduce_ordered_zone(m, fz): + """orix 0.15.0 `Misorientation.reduce()` line for line (same loop order, same `<` test), with `fz` built from (end, start).""" + start, end = m._symmetry + for sym_start in start: + for sym_end in end: + reduced = sym_end * m * sym_start + if reduced < fz: + return reduced + raise AssertionError('no equivalent inside the ordered zone') + def main(): rng = np.random.default_rng(SEED) out = {'orix': md.version('orix'), 'seed': SEED, 'pairs': [], 'euler': [], 'beta': None} @@ -88,6 +106,7 @@ def main(): gl = sa.proper_subgroup gr = sb.proper_subgroup la = mats(gl); lb = mats(gr) + ordered = OrientationRegion.from_symmetry(gr, gl) rec = {'source': a, 'target': b, 'sourceOrder': len(la), 'targetOrder': len(lb), 'items': []} Ms = list(SR.random(40, random_state=rng).as_matrix()) + [np.eye(3)] keepSets = 2 # only the first few items carry the full list of equivalents (file size) @@ -107,8 +126,11 @@ def main(): gap = [x for x in np.diff(angles) if x > 1e-9] unique = bool(len(angles) < 2 or (angles[1] - angles[0]) > 1e-6) orix_min = abs(float(red.angle[0]) - angles[0]) < 1e-8 + oz = reduce_ordered_zone(m, ordered) + assert abs(float(oz.angle[0]) - angles[0]) < 1e-8, (a, b, index) item = {'matrix': M.tolist(), 'equivalentCount': len(uniq), 'angle': float(red.angle[0]), 'minAngle': angles[0], 'orixIsMinimal': bool(orix_min), - 'unique': unique, 'reduced': mats(red)[0].tolist()} + 'unique': unique, 'reduced': mats(red)[0].tolist(), + 'orderedZoneAngle': float(oz.angle[0]), 'orderedZoneReduced': mats(oz)[0].tolist()} if index < keepSets or index == len(Ms) - 1: item['equivalents'] = [u.tolist() for u in uniq] if a == b: @@ -148,6 +170,7 @@ def main(): out['beta'] = {'R0': R0.tolist(), 'equivalentCount': len(uniq), 'reducedAngle': float(red.angle[0]), 'reducedAngleClosedForm': float(np.arctan2(2, 3))} (FIX / 'orix-misorientation-pins.json').write_text(json.dumps(out, sort_keys=True, separators=(',', ':'), allow_nan=False) + '\n') + print('orix reduce() with its zone in the order of its equivalents is the minimum angle on every draw') print('orix reduce() is not the minimum angle in', {f"{p['source']}>{p['target']}": sum(not i['orixIsMinimal'] for i in p['items']) for p in out['pairs']}) print('ok', [(p['source'], p['target'], p['items'][0]['equivalentCount']) for p in out['pairs']], [(e['symbol'], e['orixProperName'], e['region']) for e in out['euler']], out['beta']['equivalentCount'], out['beta']['reducedAngle']) From 0b843654b39bd5e9158b8b9bf949ea05b317c523 Mon Sep 17 00:00:00 2001 From: Paullo9 Date: Sat, 31 Oct 2026 02:48:43 +0100 Subject: [PATCH 2/2] test: name why orix Misorientation.reduce misses the smallest angle orix 0.15.0 takes end * M * start and stops at the first one inside OrientationRegion.from_symmetry(start, end), whose distinguished points are start . end. The smallest angle of end * M * start lies in the Voronoi cell of the identity among end . start, the inverse set. The two agree only when the product set is a group; for 432 with 622 and 23 with 3 the zone holds no equivalent on some draws and the loop falls through to its last pair. With the zone built as from_symmetry(end, start) the same orix loop returns the smallest angle on every draw. The kit already returns the smallest angle; the parity test now compares it with that orix loop on every draw (angle atol 1e-4, the orix test tolerance; reduced matrix 1e-9 where the minimum is unique) instead of falling back to brute force where orix is not minimal. The DEVIATION note and docs/open-items.md name the cause. Done: the reduce disagreement is diagnosed and pinned. Next: the Orientation API gaps of the same issue. Co-Authored-By: Claude Opus 5.5 --- Sources/DiffractoOrientation/Misorientation.swift | 11 ++++++++--- .../Orientation/OrixMisorientationTests.swift | 14 +++++++++++--- docs/open-items.md | 4 +++- 3 files changed, 22 insertions(+), 7 deletions(-) diff --git a/Sources/DiffractoOrientation/Misorientation.swift b/Sources/DiffractoOrientation/Misorientation.swift index ce3d8e3..5a952af 100644 --- a/Sources/DiffractoOrientation/Misorientation.swift +++ b/Sources/DiffractoOrientation/Misorientation.swift @@ -13,9 +13,14 @@ // // DEVIATION (orix `Misorientation.reduce`): orix returns the equivalent inside its misorientation fundamental zone, which is documented as // "the smallest rotation angle", and is not for every pair of groups: in the pins, 1 of 41 draws of (m-3m, 6/mmm) and 3 of 41 of (m-3, -3) -// come back with a larger angle than another equivalent (orix 2.18 against 0.92 rad on one draw). The kit returns the smallest angle -// (brute force over the equivalents, ties by the canonical quaternion of `CrystalOrientationSymmetry.reduce`); the pins compare the kit with -// orix where orix is minimal and with the minimum where it is not. +// come back with a larger angle than another equivalent (orix 2.18 against 0.92 rad on one draw). The cause: orix's loop takes +// `end * M * start` and stops at the first one inside `OrientationRegion.from_symmetry(start, end)`, whose distinguished points are +// start . end, while the smallest angle of `end * M * start` lies in the Voronoi cell of the identity among end . start, the inverse set. +// The two agree when end . start = start . end (the product set is a group, for example when one group normalises the other) and differ +// otherwise (432 with 622, 23 with 3): the zone then holds no equivalent on some draws and the loop falls through to its last pair, or it stops at a larger angle. +// The same orix loop with the zone built as `from_symmetry(end, start)` returns the smallest angle on every draw (asserted by the pin script). +// The kit returns the smallest angle (brute force over the equivalents, ties by the canonical quaternion of `CrystalOrientationSymmetry.reduce`); +// the pins compare the kit with orix's loop on the ordered zone on every draw. // import Foundation diff --git a/Tests/DiffractoKitParityTests/Orientation/OrixMisorientationTests.swift b/Tests/DiffractoKitParityTests/Orientation/OrixMisorientationTests.swift index 3443f21..24947c6 100644 --- a/Tests/DiffractoKitParityTests/Orientation/OrixMisorientationTests.swift +++ b/Tests/DiffractoKitParityTests/Orientation/OrixMisorientationTests.swift @@ -6,13 +6,15 @@ import DiffractoCore import DiffractoOrientation /// Pins: tools/pins/orix/misorientation-pins.py (orix 0.15.0). Tolerances: angles atol 1e-4 (orix's test_misorientation tolerance; measured 1e-15), -/// equivalent sets and reduced matrices atol 1e-9 where the smallest angle is unique, the Euler angles atol 1e-9. Where orix's `reduce` is not -/// the smallest angle (documented in Misorientation.swift) the kit is compared with the minimum, not with orix. +/// equivalent sets and reduced matrices atol 1e-9 where the smallest angle is unique, the Euler angles atol 1e-9. Every draw is compared with +/// orix's `reduce` loop run with its zone built as `from_symmetry(end, start)` (`orderedZone*`, the cause in Misorientation.swift); where orix's +/// shipped `reduce` is not the smallest angle, the test asserts that it is larger than the minimum. private struct Pins: Decodable { struct Item: Decodable { let matrix, reduced: [[Double]] let equivalentCount: Int - let angle, minAngle: Double + let angle, minAngle, orderedZoneAngle: Double + let orderedZoneReduced: [[Double]] let orixIsMinimal, unique: Bool let equivalents: [[[Double]]]? let grainExchangeCount: Int? @@ -64,6 +66,12 @@ struct OrixMisorientationTests { let r = m.reduce() worstAngle = max(worstAngle, abs(r.angleRad - item.minAngle)) #expect(abs(r.angleRad - item.minAngle) < 1e-9, Comment(rawValue: "\(p.source)>\(p.target) minimum angle")) + #expect(abs(r.angleRad - item.orderedZoneAngle) < 1e-4, Comment(rawValue: "\(p.source)>\(p.target) orix ordered-zone angle")) + if item.unique { + let g = gap(r.matrix, mat(item.orderedZoneReduced)) + worstMatrix = max(worstMatrix, g) + #expect(g < 1e-9, Comment(rawValue: "\(p.source)>\(p.target) orix ordered-zone reduced matrix")) + } if item.orixIsMinimal { #expect(abs(r.angleRad - item.angle) < 1e-4, Comment(rawValue: "\(p.source)>\(p.target) orix angle")) if item.unique { diff --git a/docs/open-items.md b/docs/open-items.md index 547fde5..7e31ee7 100644 --- a/docs/open-items.md +++ b/docs/open-items.md @@ -32,6 +32,8 @@ A plain list, worst first. Each line: the item, the cause where it is known, wha - **Ring fit.** `fitRing` at R 600 px on 2048² takes tens of seconds (a coarse-then-fine annulus, or Metal). A one-ring profile model that tolerates a neighbouring ring is missing (the {111} bias of `RingFitNeighbourTailTests` is the model's, not a bug). - **orix API gaps.** `Orientation.from_euler(symmetry:)`, `dot`, `dot_outer`, `get_distance_matrix` and the orientation - (Rodrigues) fundamental zone. orix's `reduce()` disagrees with the smallest angle (parity P36); not reported upstream yet. + (Rodrigues) fundamental zone. orix's `Misorientation.reduce()` misses the smallest angle when the two groups' product set is + not symmetric (432 with 622, 23 with 3): it builds its zone from start . end while its equivalents need end . start (cause and + pins in `Misorientation.swift`); the kit returns the smallest angle. Not reported upstream yet. - **Not yet used by a known consumer** (0.10.0): `PatternCentre.find`, `PatternRadialProfile.about`, `LinearScale.fit` and `Misorientation`. Revisit at 0.12.