TST #183

Author: prjemian

src/hklpy2/tests/fourc-i183.yml

@@ -0,0 +1,175 @@
+_header:
+  datetime: '2025-12-16 13:11:34.406792'
+  hklpy2_version: 0.2.3
+  python_class: Hklpy2Diffractometer
+axes:
+  axes_xref:
+    chi: chi
+    h: h
+    k: k
+    l: l
+    omega: omega
+    phi: phi
+    tth: tth
+  extra_axes:
+    h2: 0
+    k2: 0
+    l2: 0
+    psi: 0
+  pseudo_axes:
+  - h
+  - k
+  - l
+  real_axes:
+  - omega
+  - chi
+  - phi
+  - tth
+beam:
+  class: WavelengthXray
+  energy: 0.8532488933033981
+  energy_units: keV
+  source_type: Synchrotron X-ray Source
+  wavelength: 14.530836126673075
+  wavelength_units: angstrom
+constraints:
+  chi:
+    class: LimitsConstraint
+    high_limit: 100.0
+    label: chi
+    low_limit: -2.0
+  omega:
+    class: LimitsConstraint
+    high_limit: 180.0
+    label: omega
+    low_limit: -0.001
+  phi:
+    class: LimitsConstraint
+    high_limit: 41.0
+    label: phi
+    low_limit: 40.0
+  tth:
+    class: LimitsConstraint
+    high_limit: 180.0
+    label: tth
+    low_limit: -0.001
+digits: 4
+name: e4cv
+sample_name: s2
+samples:
+  s2:
+    U:
+    - - 0.99898330497
+      - 0.044644845851
+      - -0.006260521558
+    - - 0.00534944469
+      - 0.020497566724
+      - 0.99977559142
+    - - 0.044763152623
+      - -0.998792614859
+      - 0.020237901816
+    UB:
+    - - 1.609641549918
+      - 0.071935335169
+      - -0.010087451485
+    - - 0.008619451796
+      - 0.033027313776
+      - 1.610918145016
+    - - 0.072125960472
+      - -1.609334294808
+      - 0.032608920974
+    digits: 4
+    lattice:
+      a: 3.8995
+      alpha: 90
+      angle_units: degrees
+      b: 3.8995
+      beta: 90
+      c: 3.8995
+      digits: 4
+      gamma: 90
+      length_units: angstrom
+    name: s2
+    reflections:
+      r_1b82:
+        digits: 4
+        geometry: E4CV
+        name: r_1b82
+        pseudos:
+          h: 0
+          k: 0
+          l: 1
+        reals:
+          chi: 88.826
+          omega: 39.177
+          phi: -2.465
+          tth: 78.971
+        reals_units: angstrom
+        wavelength: 4.9592
+        wavelength_units: angstrom
+      r_ee52:
+        digits: 4
+        geometry: E4CV
+        name: r_ee52
+        pseudos:
+          h: 1
+          k: 0
+          l: 1
+        reals:
+          chi: 88.734
+          omega: 108.15
+          phi: -2.465
+          tth: 128.05
+        reals_units: angstrom
+        wavelength: 4.9592
+        wavelength_units: angstrom
+    reflections_order:
+    - r_1b82
+    - r_ee52
+  sample:
+    U:
+    - - 1
+      - 0
+      - 0
+    - - 0
+      - 1
+      - 0
+    - - 0
+      - 0
+      - 1
+    UB:
+    - - 6.283185307179586
+      - 0.0
+      - 0.0
+    - - 0.0
+      - 6.283185307179586
+      - 0.0
+    - - 0.0
+      - 0.0
+      - 6.283185307179586
+    digits: 4
+    lattice:
+      a: 1
+      alpha: 90.0
+      angle_units: degrees
+      b: 1
+      beta: 90.0
+      c: 1
+      digits: 4
+      gamma: 90.0
+      length_units: angstrom
+    name: sample
+    reflections: {}
+    reflections_order: []
+solver:
+  description: HklSolver(name='hkl_soleil', version='5.1.3', geometry='E4CV', engine_name='hkl',
+    mode='constant_phi')
+  engine: hkl
+  geometry: E4CV
+  name: hkl_soleil
+  real_axes:
+  - omega
+  - chi
+  - phi
+  - tth
+  version: 5.1.3

src/hklpy2/tests/test_i183.py

@@ -0,0 +1,86 @@
+"""Issue 183: UB matrix reported by pa() and configuration differ."""
+
+import ast
+import pathlib
+from contextlib import nullcontext as does_not_raise
+
+import numpy as np
+import pytest
+import yaml
+
+from ..diffract import creator
+from ..user import cahkl
+from ..user import pa
+from ..user import set_diffractometer
+
+THIS_DIR = pathlib.Path(__file__).parent
+
+
+@pytest.mark.parametrize(
+    "specs, cfg_file, reals, hkl1, context",
+    [
+        pytest.param(
+            dict(geometry="E4CV", solver="hkl_soleil"),
+            THIS_DIR / "fourc-i183.yml",
+            dict(omega=0, chi=0, phi=40, tth=0),
+            (0.25, 0.25, 2 * 3.8995 / 20.5311),
+            does_not_raise(),
+            id="Ok: issue 183",
+        ),
+        pytest.param(
+            dict(geometry="E4CV", solver="hkl_soleil"),
+            THIS_DIR / "e4cv_orient.yml",
+            dict(omega=0, chi=0, phi=40, tth=0),
+            (0, 0.5, 0),
+            does_not_raise(),
+            id="Ok: e4cv_orient",
+        ),
+        pytest.param(
+            dict(geometry="E4CV", solver="hkl_soleil"),
+            THIS_DIR / "fourc-configuration.yml",
+            dict(omega=0, chi=0, phi=40, tth=0),
+            (0, 0.5, 0),
+            does_not_raise(),
+            id="Ok: fourc-configuration",
+        ),
+    ],
+)
+def test_issue183(specs, cfg_file, reals, hkl1, context, capsys):
+    with context:
+        with open(cfg_file) as fp:
+            cfg = yaml.load(fp.read(), Loader=yaml.SafeLoader)
+
+        sim = creator(**specs)
+        sim.move_reals(reals)
+        sim.restore(cfg_file)
+
+        assert np.allclose(
+            np.array(cfg["samples"][cfg["sample_name"]]["UB"]),
+            np.array(sim.core.sample.UB),
+            atol=0.01,
+        )
+
+        assert np.allclose(
+            np.array(sim.core.sample.UB),
+            np.array(sim.configuration["samples"][sim.core.sample.name]["UB"]),
+            atol=0.01,
+        )
+
+        # Compare with value reported in pa()
+        set_diffractometer(sim)
+        pa()
+        out, err = capsys.readouterr()
+        assert err == ""
+        assert "UB=" in out
+
+        # pick out the one line with the UB matrix
+        line = out[out.find("UB=") + 3 :].splitlines()[0]
+        ub = ast.literal_eval(line)
+        assert np.allclose(
+            np.array(sim.core.sample.UB),
+            np.array(ub),
+            atol=0.01,
+        )
+
+        # should not raise NoForwardSolutions or return ()
+        cahkl(*hkl1)