Reworked while loops to for loops in free_energy_landscape.py

2023-12-06 15:38:15 +01:00
parent fa2e793354
commit 4efb221a80
3 changed files with 41 additions and 61 deletions
--- a/test/test_free_energy_landscape.py
+++ b/test/test_free_energy_landscape.py
@ -39,7 +39,7 @@ def test_get_fel(trajectory):
    )

    oxygens_water = trajectory.subset(atom_name="OW", residue_name="SOL")
-    data = fel.get_fel(
+    r, energy_differences = fel.get_fel(
        oxygens_water,
        os.path.join(os.path.dirname(__file__), 'data/pore'),
        "cylindrical",
@ -51,4 +51,4 @@ def test_get_fel(trajectory):
        overwrite=True,
    )

-    assert (np.array(data) == test_array).all()
+    assert (energy_differences == test_array).all()