Add test for mixed elastic thermal scattering

2026-07-28 22:26:08 -04:00 · 2022-07-22 07:46:34 -05:00 · 2022-07-22 07:46:34 -05:00 · 425dba5d25
commit 425dba5d25
parent 0f03710e36
2 changed files with 110 additions and 2 deletions
--- a/openmc/mixin.py
+++ b/openmc/mixin.py
@ -14,8 +14,11 @@ class EqualityMixin:
    def __eq__(self, other):
        if isinstance(other, type(self)):
            for key, value in self.__dict__.items():
-                if not np.array_equal(value, other.__dict__.get(key)):
-                    return False
+                if isinstance(value, np.ndarray):
+                    if not np.array_equal(value, other.__dict__.get(key)):
+                        return False
+                else:
+                    return value == other.__dict__.get(key)
        else:
            return False

--- a/tests/unit_tests/test_data_thermal.py
+++ b/tests/unit_tests/test_data_thermal.py
@ -262,3 +262,108 @@ def test_get_thermal_name():

        # Names that don't remotely match anything
        assert f('boogie_monster') == 'c_boogie_monster'
+
+
+@pytest.fixture
+def fake_mixed_elastic():
+    fake_tsl = openmc.data.ThermalScattering("c_D_in_7LiD", 1.9968, 4.9, [0.0253])
+    fake_tsl.nuclides = ['H2']
+
+    # Create elastic reaction
+    bragg_edges = [0.00370672, 0.00494229, 0.00988458, 0.01359131, 0.01482688,
+                   0.01976918, 0.02347589, 0.02471147, 0.02965376, 0.03336048,
+                   0.03953834, 0.04324506, 0.04448063, 0.04942292, 0.05312964,
+                   0.05436522, 0.05930751, 0.06301423, 0.0642498 , 0.06919209,
+                   0.07289881, 0.07907667, 0.08278339, 0.08401896, 0.08896126,
+                   0.09266798, 0.09390355, 0.09884584, 0.1025526 , 0.1037882 ,
+                   0.1087305 , 0.1124372 , 0.1186151 , 0.1223218 , 0.1235574 ,
+                   0.1284997 , 0.1322064 , 0.133442  , 0.142091  , 0.1433266 ,
+                   0.1482688 , 0.1519756 , 0.1581534 , 0.1618601 , 0.1630957 ,
+                   0.168038  , 0.1717447 , 0.1729803 , 0.1779226 , 0.1816293 ,
+                   0.1828649 , 0.1878072 , 0.1915139 , 0.1976918 , 0.2026341 ,
+                   0.2075763 , 0.2125186 , 0.2174609 , 0.2224032 , 0.2273455 ,
+                   0.2421724 , 0.2471147 , 0.252057  , 0.2569993 , 0.2619415 ,
+                   0.2668838 , 0.2767684 , 0.2817107 , 0.2915953 , 0.3064222 ,
+                   0.3261913 , 0.366965]
+    factors = [0.00375735, 0.01386287, 0.02595574, 0.02992438, 0.03549502,
+               0.03855745, 0.04058831, 0.04986305, 0.05703106, 0.05855471,
+               0.06078031, 0.06212291, 0.06656602, 0.06930339, 0.0697072 ,
+               0.07201456, 0.07263853, 0.07313129, 0.07465531, 0.07714482,
+               0.07759976, 0.077809  , 0.07790282, 0.07927957, 0.08013058,
+               0.08026637, 0.08073475, 0.08112202, 0.08123039, 0.08187171,
+               0.08213756, 0.08218236, 0.08236572, 0.08240729, 0.08259795,
+               0.08297893, 0.08300455, 0.08314566, 0.08315611, 0.08337715,
+               0.08350026, 0.08350663, 0.08352815, 0.08353776, 0.0836098 ,
+               0.08367017, 0.08367361, 0.0837242 , 0.08375069, 0.08375227,
+               0.08377006, 0.08381488, 0.08381644, 0.08382698, 0.08386266,
+               0.08387756, 0.08388445, 0.08388974, 0.08390341, 0.08391088,
+               0.08391695, 0.08392361, 0.08392684, 0.08392818, 0.08393161,
+               0.08393546, 0.08393685, 0.08393801, 0.08393976, 0.08394167,
+               0.08394288, 0.08394398]
+    coherent_xs = openmc.data.CoherentElastic(bragg_edges, factors)
+    incoherent_xs = openmc.data.Tabulated1D([0.00370672, 0.00370672], [0.00370672, 0.00370672])
+    elastic_xs = {'294K': openmc.data.Sum((coherent_xs, incoherent_xs))}
+    coherent_dist = openmc.data.CoherentElasticAE(coherent_xs)
+    incoherent_dist = openmc.data.IncoherentElasticAEDiscrete([
+        [-0.6, -0.18, 0.18, 0.6], [-0.6, -0.18, 0.18, 0.6]
+    ])
+    elastic_dist = {'294K': openmc.data.MixedElasticAE(coherent_dist, incoherent_dist)}
+    fake_tsl.elastic = openmc.data.ThermalScatteringReaction(elastic_xs, elastic_dist)
+
+    # Create inelastic reaction
+    inelastic_xs = {'294K': openmc.data.Tabulated1D([1.0e-5, 4.9], [13.4, 3.35])}
+    breakpoints = [3]
+    interpolation = [2]
+    energy = [1.0e-5, 4.3e-2, 4.9]
+    energy_out = [
+        openmc.data.Tabular([0.0002, 0.067, 0.146, 0.366], [0.25, 0.25, 0.25, 0.25]),
+        openmc.data.Tabular([0.0001, 0.009, 0.137, 0.277], [0.25, 0.25, 0.25, 0.25]),
+        openmc.data.Tabular([0.0579, 4.555, 4.803, 4.874], [0.25, 0.25, 0.25, 0.25]),
+    ]
+    for eout in energy_out:
+        eout.normalize()
+        eout.c = eout.cdf()
+    discrete = openmc.stats.Discrete([-0.9, -0.6, -0.3, -0.1, 0.1, 0.3, 0.6, 0.9], [1/8]*8)
+    discrete.c = discrete.cdf()[1:]
+    mu = [[discrete]*4]*3
+    inelastic_dist = {'294K': openmc.data.IncoherentInelasticAE(
+        breakpoints, interpolation, energy, energy_out, mu)}
+    inelastic = openmc.data.ThermalScatteringReaction(inelastic_xs, inelastic_dist)
+    fake_tsl.inelastic = inelastic
+
+    return fake_tsl
+
+
+def test_mixed_elastic(fake_mixed_elastic, run_in_tmpdir):
+    # Write data to HDF5 and then read back
+    original = fake_mixed_elastic
+    original.export_to_hdf5('c_D_in_7LiD.h5')
+    copy = openmc.data.ThermalScattering.from_hdf5('c_D_in_7LiD.h5')
+
+    # Make sure data did not change as a result of HDF5 writing/reading
+    assert original == copy
+
+    # Create modified cross_sections.xml file that includes the above data
+    xs = openmc.data.DataLibrary.from_xml()
+    xs.register_file('c_D_in_7LiD.h5')
+    xs.export_to_xml('cross_sections_mixed.xml')
+
+    # Create a minimal model that includes the new data and run it
+    mat = openmc.Material()
+    mat.add_nuclide('H2', 1.0)
+    mat.add_nuclide('Li7', 1.0)
+    mat.set_density('g/cm3', 1.0)
+    mat.add_s_alpha_beta('c_D_in_7LiD')
+    sph = openmc.Sphere(r=10.0, boundary_type="vacuum")
+    cell = openmc.Cell(fill=mat, region=-sph)
+    model = openmc.Model()
+    model.geometry = openmc.Geometry([cell])
+    model.materials = openmc.Materials([mat])
+    model.materials.cross_sections = "cross_sections_mixed.xml"
+    model.settings.particles = 1000
+    model.settings.batches = 10
+    model.settings.run_mode = 'fixed source'
+    model.settings.source = openmc.Source(
+        energy=openmc.stats.Discrete([3.0], [1.0])  # 3 eV source
+    )
+    model.run()