Added test for get_fel

2023-12-06 10:55:55 +01:00
parent d8154d3c38
commit fa2e793354
6 changed files with 62 additions and 6 deletions
--- a/test/init.py
+++ b/test/init.py
--- a/test/data/pore/topol.tpr
+++ b/test/data/pore/topol.tpr
--- a/test/data/pore/traj.xtc
+++ b/test/data/pore/traj.xtc
--- a/test/test_free_energy_landscape.py
+++ b/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()