Fixed frame-index selection in occupancy calculation.

2024-05-02 16:17:54 +02:00
parent c89cead81c
commit 33c4756e34
2 changed files with 2 additions and 17 deletions
--- a/test/test_free_energy_landscape.py
+++ b/test/test_free_energy_landscape.py
@ -13,19 +13,7 @@ def trajectory(request):


 def test_get_fel(trajectory):
-    test_array = np.array(
-        [
-            184.4909136,
-            233.79320471,
-            223.12003988,
-            228.49746397,
-            200.5626769,
-            212.82484221,
-            165.10818396,
-            170.74123681,
-            175.86672931,
-        ]
-    )
+    test_array = np.array([210., 214., 209., 192., 200., 193., 230., 218., 266.])

    OW = trajectory.subset(atom_name="OW")
    box = trajectory[0].box