Added test for get_fel

.gitignore

@@ -14,5 +14,6 @@ doc/modules
 tmp/
 *.xtcindex
 .spyproject/
-/test/data/water/.traj.xtc_offsets.lock
+.traj.xtc_offsets.lock
-/test/data/water/.traj.xtc_offsets.npz
+.traj.xtc_offsets.npz
+*.npy

src/mdevaluate/free_energy_landscape.py

@@ -1,13 +1,14 @@
+from functools import partial
+import os.path
+
 import numpy as np
 import math
 import scipy
+from scipy import spatial as sp
 import cmath
 import pandas as pd
-
-from functools import partial
-import os.path
 import multiprocessing as mp
-from scipy import spatial as sp
+
 
 VALID_GEOMETRY = {"cylindrical", "slab"}
 

test/test_free_energy_landscape.py

@@ -0,0 +1,54 @@
+import os
+
+import pytest
+import numpy as np
+
+import mdevaluate
+from mdevaluate import free_energy_landscape as fel
+
+
+@pytest.fixture
+def trajectory(request):
+    return mdevaluate.open(os.path.join(os.path.dirname(__file__), 'data/pore'))
+
+
+def test_get_fel(trajectory):
+    test_array = np.array(
+        [
+            0.0,
+            13.162354034697204,
+            5.327100985208421,
+            9.558746399158396,
+            4.116475238453127,
+            6.305715728953043,
+            3.231102391108276,
+            5.896478799115712,
+            8.381981206446293,
+            5.1191684352849816,
+            5.361112857237105,
+            8.053932845998895,
+            6.895396051256847,
+            7.588888886900885,
+            11.223429636542576,
+            3.779149304024221,
+            40.64319010769286,
+            93.1120609754045,
+            136.99287780099627,
+            171.4403749377496,
+        ]
+    )
+
+    oxygens_water = trajectory.subset(atom_name="OW", residue_name="SOL")
+    data = fel.get_fel(
+        oxygens_water,
+        os.path.join(os.path.dirname(__file__), 'data/pore'),
+        "cylindrical",
+        225,
+        edge=0.05,
+        radiusmin=0.05,
+        radiusmax=2.05,
+        z=[-np.inf, np.inf],
+        overwrite=True,
+    )
+
+    assert (np.array(data) == test_array).all()