Testing: Fix hexagonal Simulation1D

diffsims/generators/simulation_generator.py

@@ -248,12 +248,14 @@ def calculate_diffraction1d(
 
         if is_lattice_hexagonal(latt):
             # Use Miller-Bravais indices for hexagonal lattices.
-            g_indices = (
-                g_indices[0],
-                g_indices[1],
-                -g_indices[0] - g_indices[1],
-                g_indices[2],
-            )
+            g_indices = np.array(
+                [
+                    g_indices[:, 0],
+                    g_indices[:, 1],
+                    g_indices[:, 0] - g_indices[:, 1],
+                    g_indices[:, 2],
+                ]
+            ).T
 
         hkls_labels = ["".join([str(int(x)) for x in xs]) for xs in g_indices]
 

diffsims/tests/generators/test_simulation_generator.py

@@ -32,6 +32,7 @@
     _shape_factor_precession,
 )
 from diffsims.simulations import Simulation1D
+from diffsims.utils.sim_utils import is_lattice_hexagonal
 
 
 @pytest.fixture(params=[(300)])
@@ -200,12 +201,30 @@ def test_shape_factor_custom(self, diffraction_calculator, local_structure):
         # softly makes sure the two sims are different
         assert np.sum(t1.coordinates.intensity) != np.sum(t2.coordinates.intensity)
 
-    def test_simulate_1d(self):
+    @pytest.mark.parametrize("is_hex", [True, False])
+    def test_simulate_1d(self, is_hex):
         generator = SimulationGenerator(300)
         phase = make_phase()
+        if is_hex:
+            phase.structure.lattice.a = phase.structure.lattice.b
+            phase.structure.lattice.alpha = 90
+            phase.structure.lattice.beta = 90
+            phase.structure.lattice.gamma = 120
+            assert is_lattice_hexagonal(phase.structure.lattice)
+        else:
+            assert not is_lattice_hexagonal(phase.structure.lattice)
         sim = generator.calculate_diffraction1d(phase, 0.5)
         assert isinstance(sim, Simulation1D)
 
+        assert len(sim.intensities) == len(sim.reciprocal_spacing)
+        assert len(sim.intensities) == len(sim.hkl)
+        for h in sim.hkl:
+            h = h.replace("-", "")
+            if is_hex:
+                assert len(h) == 4
+            else:
+                assert len(h) == 3
+
 
 @pytest.mark.parametrize("scattering_param", ["lobato", "xtables"])
 def test_param_check(scattering_param):