Testing: Add coverage for simulation classes

diffsims/tests/simulations/test_simulation_generator.py → diffsims/tests/generators/test_simulation_generator.py

@@ -177,7 +177,7 @@ def test_appropriate_intensities(self, diffraction_calculator, local_structure):
         """Tests the central beam is strongest."""
         diffraction = diffraction_calculator.calculate_diffraction2d(
             local_structure, reciprocal_radius=0.5, with_direct_beam=True
-        )  # direct beam doesn't work
+        )
         indices = [tuple(np.round(i).astype(int)) for i in diffraction.coordinates.hkl]
         central_beam = indices.index((0, 0, 0))
 
@@ -187,6 +187,14 @@ def test_appropriate_intensities(self, diffraction_calculator, local_structure):
         )
         assert np.all(smaller)
 
+    def test_direct_beam(self, diffraction_calculator, local_structure):
+        diffraction = diffraction_calculator.calculate_diffraction2d(
+            local_structure, reciprocal_radius=0.5, with_direct_beam=False
+        )
+        indices = [tuple(np.round(i).astype(int)) for i in diffraction.coordinates.hkl]
+        with pytest.raises(ValueError):
+            indices.index((0, 0, 0))
+
     def test_shape_factor_strings(self, diffraction_calculator, local_structure):
         _ = diffraction_calculator.calculate_diffraction2d(
             local_structure,

diffsims/tests/simulations/__init__.py

@@ -0,0 +1,17 @@
+# -*- coding: utf-8 -*-
+# Copyright 2017-2024 The diffsims developers
+#
+# This file is part of diffsims.
+#
+# diffsims is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# diffsims is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with diffsims.  If not, see <http://www.gnu.org/licenses/>.

diffsims/tests/simulations/test_simulations1d.py

@@ -0,0 +1,69 @@
+# -*- coding: utf-8 -*-
+# Copyright 2017-2024 The diffsims developers
+#
+# This file is part of diffsims.
+#
+# diffsims is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# diffsims is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with diffsims.  If not, see <http://www.gnu.org/licenses/>.
+import matplotlib.pyplot as plt
+import pytest
+
+from orix.crystal_map import Phase
+import numpy as np
+
+from diffsims.tests.generators.test_simulation_generator import make_phase
+from diffsims.simulations import Simulation1D
+
+
+class TestSingleSimulation:
+    @pytest.fixture
+    def simulation1d(self):
+        al_phase = make_phase()
+        al_phase.name = "Al"
+        hkls = np.array(["100", "110", "111"])
+        magnitudes = np.array([1, 2, 3])
+        inten = np.array([1, 2, 3])
+        recip = 4.0
+
+        return Simulation1D(
+            phase=al_phase,
+            hkl=hkls,
+            reciprocal_spacing=magnitudes,
+            intensities=inten,
+            reciprocal_radius=recip,
+            wavelength=0.025,
+        )
+
+    def test_init(self, simulation1d):
+        assert isinstance(simulation1d, Simulation1D)
+        assert isinstance(simulation1d.phase, Phase)
+        assert isinstance(simulation1d.hkl, np.ndarray)
+        assert isinstance(simulation1d.reciprocal_spacing, np.ndarray)
+        assert isinstance(simulation1d.intensities, np.ndarray)
+        assert isinstance(simulation1d.reciprocal_radius, float)
+
+    @pytest.mark.parametrize("annotate", [True, False])
+    @pytest.mark.parametrize("ax", [None, "new"])
+    @pytest.mark.parametrize("with_labels", [True, False])
+    def test_plot(self, simulation1d, annotate, ax, with_labels):
+        if ax == "new":
+            fig, ax = plt.subplots()
+        fig = simulation1d.plot(annotate_peaks=annotate, ax=ax, with_labels=with_labels)
+
+    def test_repr(self, simulation1d):
+        assert simulation1d.__repr__() == "Simulation1D(name: Al, wavelength: 0.025)"
+
+    def test_theta(self, simulation1d):
+        np.testing.assert_almost_equal(
+            simulation1d.theta, np.array([0.02499479, 0.0499584, 0.07485985])
+        )