Fix test errors

wehs7661 · Sep 26, 2024 · 262ef80 · 262ef80
1 parent 3b58267
commit 262ef80
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Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/ensemble_md/tests/test_coordinate_swap.py b/ensemble_md/tests/test_coordinate_swap.py
@@ -238,7 +238,9 @@ def test_dummy_real_swap():
     test_file = open('test_dummy_real_swap.gro', 'w')
     df = pd.read_csv(f'{input_path}/coord_swap/df_atom_swap.csv')
     orig_coords = np.zeros((22, 3))
-    orig_coords[18] = [2.5837841, 1.4738766, 2.5511920]
+    line_num = df['File line'].to_list()[0]
+    c = line_num - 2
+    orig_coords[c] = [2.5837841, 1.4738766, 2.5511920]
 
     coordinate_swap.dummy_real_swap(test_file, 1, 'E2F', df[df['Name'] == 'DC8'], ['0.000', '0.000', '0.000\n'], 8, orig_coords)  # noqa: E501
     test_file.close()

diff --git a/ensemble_md/tests/test_replica_exchange_EE.py b/ensemble_md/tests/test_replica_exchange_EE.py
@@ -877,7 +877,7 @@ def test_histogram_correction(self, params_dict):
 
     def test_default_coords_fn(self, params_dict):
         REXEE = get_REXEE_instance(params_dict)
-        REXEE.default_coords_fn(f'{input_path}/coords_swap/test_input_A.gro', f'{input_path}/coords_swap/test_input_B.gro')  # noqa: E501
+        REXEE.default_coords_fn(f'{input_path}/coord_swap/test_input_A.gro', f'{input_path}/coord_swap/test_input_B.gro')  # noqa: E501
 
         true_output_A = open(f'{input_path}/coord_swap/output_A.gro', 'r').readlines()
         test_output_A = open(f'{input_path}/coord_swap/test_input_B.gro', 'r').readlines()
@@ -892,6 +892,7 @@ def test_process_top(self, params_dict):
 
         REXEE = get_REXEE_instance(params_dict)
         REXEE.resname_list = ['A2B', 'B2C', 'C2D', 'D2E', 'E2F']
+        REXEE.swap_rep_pattern = [[[0, 1], [1, 0]], [[1, 1], [2, 0]], [[2, 1], [3, 0]], [[3, 1], [4, 0]]]
         REXEE.top = [f'{input_path}/coord_swap/A-B.top',
                      f'{input_path}/coord_swap/B-C.top',
                      f'{input_path}/coord_swap/C-D.top',