Update test_parser.py

bjmorgan · Nov 21, 2023 · 6840272 · 6840272
1 parent 2ef00e9
commit 6840272
Showing 1 changed file with 17 additions and 7 deletions.
diff --git a/kinisi/tests/test_parser.py b/kinisi/tests/test_parser.py
@@ -210,17 +210,27 @@ def test_mda_init_with_COM(self):
         assert_equal(data.indices, [0])
         assert_almost_equal(data.coords_check, [[[0.382421597, 0.2087361, 0.2]]])
 
-    def test_mda_inti_with_empty_framwork_indices(self):
+    def test_mda_inti_with_framwork_indices(self):
         xd = mda.Universe(os.path.join(os.path.dirname(kinisi.__file__), 'tests/inputs/example_LAMMPS_drift.data'),
                           os.path.join(os.path.dirname(kinisi.__file__), 'tests/inputs/example_LAMMPS_drift.traj'),
                           topology_format='DATA',
                           format='LAMMPSDUMP')
-        da_params = {'specie': '1', 'time_step': 1, 'step_skip': 1, 'framework_indices': []}
-        data = parser.MDAnalysisParser(xd, **da_params)
-        assert_almost_equal(data.time_step, 1)
-        assert_almost_equal(data.step_skip, 1)
-        assert_equal(data.indices, [0])
-        assert_equal(data.drift_indices, [])
+        da_1_params = {'specie': '1', 'time_step': 1, 'step_skip': 1, 'framework_indices': []}
+        data_1 = parser.MDAnalysisParser(xd, **da_1_params)
+        assert_almost_equal(data_1.time_step, 1)
+        assert_almost_equal(data_1.step_skip, 1)
+        assert_equal(data_1.indices, [0])
+        assert_equal(data_1.drift_indices, [])
+        assert_equal(data_1.dc[0], np.zeros((4, 3)))
+        da_2_params = {'specie': '1', 'time_step': 1, 'step_skip': 1}
+        data_2 = parser.MDAnalysisParser(xd, **da_2_params)
+        assert_almost_equal(data_2.time_step, 1)
+        assert_almost_equal(data_2.step_skip, 1)
+        assert_equal(data_2.indices, [0])
+        assert_equal(data_2.drift_indices, list(range(1, 9)))
+        print(data_2.dc[0])
+        disp_array = [[0.0, 0.0, 0.0], [0.2, 0.2, 0.2], [0.4, 0.4, 0.4], [1, 1, 1]]
+        assert_almost_equal(data_2.dc[0], disp_array)
 
     def test_get_matrix(self):
         matrix = parser._get_matrix([10, 10, 10, 90, 90, 90])