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pyxem · Aug 27, 2020 · a0dec82 · a0dec82
1 parent f67cc0a
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Showing 3 changed files with 15 additions and 16 deletions.
diff --git a/diffsims/generators/diffraction_generator.py b/diffsims/generators/diffraction_generator.py
@@ -246,7 +246,7 @@ def calculate_profile_data(
 
         if is_hex:
             # Use Miller-Bravais indices for hexagonal lattices.
-            hkl = (hkl[0], hkl[1], -hkl[0] - hkl[1], hkl[2])
+            g_indices = (g_indices[0], g_indices[1], -g_indices[0] - g_indices[1], g_indices[2])
 
         hkls_labels = ["".join([str(int(x)) for x in xs]) for xs in unique_hkls]
 

diff --git a/diffsims/tests/test_sims/test_diffraction_simulation.py b/diffsims/tests/test_sims/test_diffraction_simulation.py
@@ -66,22 +66,21 @@ def profile_simulation():
             ]
         ),
         hkls=[
-            {(1, 1, 1): 8},
-            {(2, 2, 0): 12},
-            {(3, 1, 1): 24},
-            {(4, 0, 0): 6},
-            {(3, 3, 1): 24},
-            {(4, 2, 2): 24},
-            {(3, 3, 3): 8, (5, 1, 1): 24},
-            {(4, 4, 0): 12},
-            {(5, 3, 1): 48},
-            {(6, 2, 0): 24},
-            {(5, 3, 3): 24},
-            {(4, 4, 4): 8},
+            (1, 1, 1),
+            (2, 2, 0),
+            (3, 1, 1),
+            (4, 0, 0),
+            (3, 3, 1),
+            (4, 2, 2),
+            (3, 3, 3),
+            (4, 4, 0),
+            (5, 3, 1),
+            (6, 2, 0),
+            (5, 3, 3),
+            (4, 4, 4),
         ],
     )
 
-
 def test_plot_profile_simulation(profile_simulation):
     profile_simulation.get_plot(g_max=1)
 
@@ -167,7 +166,7 @@ def test_assertion_free_get_diffraction_pattern(self):
         )
 
         z = short_sim.get_diffraction_pattern()
-        
+
         empty_sim = DiffractionSimulation(
             coordinates=np.asarray([[0.3, 1000, 0]]),
             intensities=np.ones(1),

diff --git a/diffsims/tests/test_utils/test_sim_utils.py b/diffsims/tests/test_utils/test_sim_utils.py
@@ -157,7 +157,7 @@ def test_get_kinematical_intensities(default_structure):
     unique_hkls, multiplicites, g_hkls = get_intensities_params(reciprocal_lattice, reciprocal_radius)
     g_hkls_array = np.asarray(g_hkls)
     i_hkls = get_kinematical_intensities(
-                    struct,
+                    default_structure,
                     g_indices=unique_hkls,
                     g_hkls_array=g_hkls_array,
                     debye_waller_factors={1:1},