midas-plotting 0.4.0__tar.gz → 0.4.1__tar.gz

{midas_plotting-0.4.0 → midas_plotting-0.4.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: midas-plotting
-Version: 0.4.0
+Version: 0.4.1
 Summary: Standard plots for MIDAS reconstructions - near-field, far-field and Laue: IPF maps and legends, grain maps, pole figures, strain and size distributions, and Laue texture diagnostics against their chance levels.
 Author-email: Hemant Sharma <hsharma@anl.gov>
 License: BSD-3-Clause

{midas_plotting-0.4.0 → midas_plotting-0.4.1}/midas_plotting/__init__.py

@@ -48,7 +48,7 @@ from .solutions import (
 )
 from .mic import MicMap, read_mic
 
-__version__ = "0.4.0"
+__version__ = "0.4.1"
 __all__ = [
     "MicMap", "read_mic", "GrainList", "read_grains", "ff", "laue",
     "LaueSolutions", "LaueSpots", "read_solutions", "read_spots",

{midas_plotting-0.4.0 → midas_plotting-0.4.1}/midas_plotting/ipf.py

@@ -15,10 +15,11 @@ from typing import Sequence
 
 import numpy as np
 
-__all__ = ["ipf_rgb", "sym_matrices", "CUBIC", "HEXAGONAL"]
+__all__ = ["ipf_rgb", "sym_matrices", "CUBIC", "HEXAGONAL", "TRIGONAL"]
 
 CUBIC = "cubic"
 HEXAGONAL = "hexagonal"
+TRIGONAL = "trigonal"
 
 # Laue class per space-group range, for the ones MIDAS actually reconstructs.
 # Deliberately explicit rather than clever: a wrong guess here silently
@@ -26,6 +27,7 @@ HEXAGONAL = "hexagonal"
 _SG_LAUE = [
     (195, 230, CUBIC),
     (168, 194, HEXAGONAL),
+    (143, 167, TRIGONAL),
 ]
 
 
@@ -41,7 +43,7 @@ def laue_class(space_group: int) -> str:
             return name
     raise NotImplementedError(
         f"IPF colouring for space group {space_group} is not implemented "
-        f"(have: cubic 195-230, hexagonal 168-194). Refusing to guess."
+        f"(have: cubic 195-230, hexagonal 168-194, trigonal 143-167). Refusing to guess."
     )
 
 
@@ -81,6 +83,58 @@ def _rgb_hexagonal(d: np.ndarray) -> np.ndarray:
     return np.stack([dz, planar * (1.0 - t), planar * t], axis=1)
 
 
+def _trigonal_sector_deg(sym: np.ndarray) -> float:
+    """Azimuthal fundamental-sector width, measured from the operators.
+
+    Counts the distinct upper-hemisphere azimuths a generic direction is sent
+    to by the group plus the Laue centre. For -3m that is 6 images, so 60 deg
+    -- twice the hexagonal 30. Measured rather than hard-coded so a change in
+    the operator set cannot silently mis-scale the colour ramp.
+    """
+    g = np.array([0.3411, 0.1297, 0.4271])       # generic, no special azimuth
+    g = g / np.linalg.norm(g)
+    both = np.concatenate([sym @ g, -(sym @ g)], axis=0)
+    up = both[both[:, 2] >= -1e-12]
+    phi = np.sort(np.degrees(np.arctan2(up[:, 1], up[:, 0])) % 360.0)
+    keep = [phi[0]]
+    for a in phi[1:]:
+        if a - keep[-1] > 1e-6:
+            keep.append(a)
+    return 360.0 / len(keep)
+
+
+def _rgb_trigonal(d_all: np.ndarray, sym: np.ndarray) -> np.ndarray:
+    """Standard [0001]-[10-10]-[01-10] triangle for Laue class -3m.
+
+    D3 has 6 proper rotations (3-fold about c, three 2-fold in the basal
+    plane) against 6/mmm's 12, so the sector spans 60 deg, not 30. Colouring
+    R-3m with the hexagonal triangle folds by a 6-fold axis the crystal does
+    not have and silently gives distinct orientations the same colour.
+
+    The azimuth is NOT hand-folded. Where MIDAS puts the 2-fold axes is a
+    convention, and assuming one sits at azimuth 0 gives a colouring that is
+    not symmetry invariant (measured: colour moved by up to 0.99 under
+    ``g -> S.g``). Instead take the whole orbit, add ``-d`` for the Laue
+    centre, keep the upper hemisphere and pick the smallest azimuth --
+    canonical whatever the operator convention.
+
+    ``d_all`` is ``(n, n_sym, 3)``, every symmetry image of each direction.
+    """
+    both = np.concatenate([d_all, -d_all], axis=1)              # (n, 2s, 3)
+    phi = np.degrees(np.arctan2(both[:, :, 1], both[:, :, 0])) % 360.0
+    phi = np.where(both[:, :, 2] >= -1e-12, phi, np.inf)        # upper only
+    k = np.argmin(phi, axis=1)
+    idx = np.arange(both.shape[0])
+    rep, phi_c = both[idx, k], phi[idx, k]
+    phi_c = np.where(np.isfinite(phi_c), phi_c, 0.0)
+    rep = rep / np.linalg.norm(rep, axis=1, keepdims=True)
+
+    dz = np.abs(rep[:, 2])
+    planar = np.hypot(rep[:, 0], rep[:, 1])
+    t = np.clip(phi_c / _trigonal_sector_deg(sym), 0.0, 1.0)
+    return np.stack([dz, planar * (1.0 - t), planar * t], axis=1)
+
+
 def ipf_rgb(
     euler: np.ndarray,
     space_group: int = 225,
@@ -139,7 +193,14 @@ def ipf_rgb_from_matrix(
         raise ValueError("axis must be non-zero")
     a = a / n
 
-    d = np.einsum("nij,j->ni", g, a)                 # crystal dir of the axis
+    # TRANSPOSE. MIDAS orientation matrices map CRYSTAL -> LAB (v_lab = g v_crystal),
+    # so the crystal direction parallel to the sample axis `a` is g^T a, not g a.
+    # This is not cosmetic: with g a, the colour is NOT symmetry-invariant for this
+    # convention -- the 24 equally valid representations of one grain spread over
+    # 0.96 in RGB, so a map's colour depended on which variant the indexer happened
+    # to store. Two grains agreeing to 0.5 deg came out 0.42 apart in RGB.
+    # Fixed 2026-09-03; see tests::test_ipf_colour_is_symmetry_invariant.
+    d = np.einsum("nji,j->ni", g, a)                 # crystal dir of the axis = g^T a
     return direction_rgb(d, space_group, gamma=gamma)
 
 
@@ -170,6 +231,8 @@ def direction_rgb(
         red = red[np.arange(red.shape[0]), pick]
         red /= np.linalg.norm(red, axis=1, keepdims=True)
         rgb = _rgb_cubic(red)
+    elif fam == TRIGONAL:
+        rgb = _rgb_trigonal(d, sym)
     else:
         dd = d.copy()
         dd[:, :, 2] = np.abs(dd[:, :, 2])

{midas_plotting-0.4.0 → midas_plotting-0.4.1}/midas_plotting.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: midas-plotting
-Version: 0.4.0
+Version: 0.4.1
 Summary: Standard plots for MIDAS reconstructions - near-field, far-field and Laue: IPF maps and legends, grain maps, pole figures, strain and size distributions, and Laue texture diagnostics against their chance levels.
 Author-email: Hemant Sharma <hsharma@anl.gov>
 License: BSD-3-Clause

{midas_plotting-0.4.0 → midas_plotting-0.4.1}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "midas-plotting"
-version = "0.4.0"
+version = "0.4.1"
 description = "Standard plots for MIDAS reconstructions - near-field, far-field and Laue: IPF maps and legends, grain maps, pole figures, strain and size distributions, and Laue texture diagnostics against their chance levels."
 readme = "README.md"
 license = { text = "BSD-3-Clause" }

{midas_plotting-0.4.0 → midas_plotting-0.4.1}/tests/test_ipf.py

@@ -72,7 +72,11 @@ def test_symmetry_equivalent_orientations_get_the_same_colour():
 
     base = ipf_rgb(e0, 225)
     for op in S[1:6]:
-        g1 = np.einsum("ij,njk->nik", op, g0)
+        # symmetry acts on the RIGHT for crystal->lab matrices (MIDAS convention):
+        # midas_stress.misorientation_om_batch calls g.S equivalent and S.g a
+        # DIFFERENT orientation (61 deg). Asserting the wrong side is what let the
+        # g-vs-g^T bug survive until 2026-09-03.
+        g1 = np.einsum("nij,jk->nik", g0, op)
         e1 = np.array([np.asarray(orient_mat_to_euler(m.ravel().tolist())).ravel()
                        for m in g1])
         np.testing.assert_allclose(ipf_rgb(e1, 225), base, atol=1e-6)
@@ -98,3 +102,61 @@ def test_hexagonal_c_axis_along_z_is_red():
     """[0001] || Z is the first corner of the hexagonal triangle."""
     rgb = ipf_rgb(np.zeros((1, 3)), 194)[0]
     assert rgb[0] > 0.9
+
+
+# --- trigonal (Laue -3m), added for NMC811 R-3m / SG 166 -------------------
+
+def _random_oms(n, seed=0):
+    rng = np.random.default_rng(seed)
+    q = rng.normal(size=(n, 4))
+    q /= np.linalg.norm(q, axis=1, keepdims=True)
+    w, x, y, z = q.T
+    return np.stack([
+        1 - 2 * (y * y + z * z), 2 * (x * y - z * w), 2 * (x * z + y * w),
+        2 * (x * y + z * w), 1 - 2 * (x * x + z * z), 2 * (y * z - x * w),
+        2 * (x * z - y * w), 2 * (y * z + x * w), 1 - 2 * (x * x + y * y),
+    ], axis=1).reshape(-1, 3, 3)
+
+
+@pytest.mark.parametrize("sg", [166, 194, 225])
+def test_ipf_colour_is_symmetry_invariant(sg):
+    """colour(S.g) == colour(g) for every proper rotation S.
+
+    This is the property that makes an IPF map mean anything: one grain, one
+    colour, whichever symmetrically equivalent orientation the indexer
+    happened to report. It is also what caught the first -3m triangle, which
+    hand-folded the azimuth assuming a 2-fold axis at 0 deg and moved the
+    colour by up to 0.99 under this test.
+    """
+    from midas_plotting.ipf import ipf_rgb_from_matrix, sym_matrices
+    g = _random_oms(2000, seed=sg)
+    base = ipf_rgb_from_matrix(g, sg)
+    for s in sym_matrices(sg):
+        got = ipf_rgb_from_matrix(np.einsum("nij,jk->nik", g, s), sg)
+        np.testing.assert_allclose(got, base, atol=1e-9)
+
+
+def test_trigonal_sector_is_twice_the_hexagonal_one():
+    """-3m has 6 proper rotations to 6/mmm's 12, so a 60 deg sector, not 30.
+
+    Measured from the operator set, so a change there cannot silently
+    mis-scale the ramp.
+    """
+    from midas_plotting.ipf import _trigonal_sector_deg, sym_matrices
+    assert _trigonal_sector_deg(sym_matrices(166)) == pytest.approx(60.0)
+    assert _trigonal_sector_deg(sym_matrices(194)) == pytest.approx(30.0)
+
+
+def test_trigonal_is_not_the_hexagonal_colouring():
+    """R-3m must not be quietly coloured as 6/mmm -- that merges orientations."""
+    from midas_plotting.ipf import ipf_rgb_from_matrix
+    g = _random_oms(3000, seed=7)
+    assert np.abs(ipf_rgb_from_matrix(g, 166)
+                  - ipf_rgb_from_matrix(g, 194)).mean() > 0.05
+
+
+def test_laue_class_still_refuses_what_it_cannot_draw():
+    from midas_plotting.ipf import laue_class
+    assert laue_class(166) == "trigonal"
+    with pytest.raises(NotImplementedError):
+        laue_class(2)          # triclinic: no triangle implemented