tests: add docstrings to tests

tests/test_fop.py

@@ -2,6 +2,28 @@
 
 
 def test_fop_gen():
+    """
+    Test the generation of a field of points (FOP) centered around a specified point.
+
+    This function tests the `gen_fop` function's ability to generate a field of points with a
+    given resolution and radius, centered at a specified point. The number of generated points,
+    the coordinates of a specific point, and the center of the field are verified against expected
+    values.
+
+    Steps:
+        1. Generate a field of points (FOP) using `gen_fop` with specified parameters:
+           - center: [0.0, 0.0, 0.0]
+           - resolution: 0.5
+           - radius: 10.0
+           - round_decimals: 3
+        2. Verify the number of generated points.
+        3. Verify the coordinates of a specific point in the field.
+        4. Verify the center of the generated field.
+
+    Raises:
+        AssertionError: If the number of generated points, the coordinates of the specific point,
+            or the center of the field do not match the expected values.
+    """
     fop, fop_center = gen_fop(
         center=[0.0, 0.0, 0.0],
         resolution=0.5,

tests/test_pocket_detect.py

@@ -1,22 +1,62 @@
+from typing import MutableMapping
+
 import MDAnalysis as mda
 
+from subpex.configs import SubpexConfig
 from subpex.pocket.detect import get_fop_pocket_convenience, get_pocket_selection
 
 
-def test_pocket_selection_m7g(path_m7g_paths, m7g_config):
+def test_pocket_selection_m7g(
+    path_m7g_paths: MutableMapping[str, str], m7g_config: SubpexConfig
+) -> None:
+    """
+    Test the selection of atoms for the binding pocket in a molecular dynamics simulation.
+
+    This function tests the framework's ability to correctly select atoms that define the
+    binding pocket based on a specified center, radius, and distance constraint. The selection
+    is compared against a known selection string from the configuration.
+
+    Args:
+        path_m7g_paths (dict): Dictionary containing paths to the input files required for the test:
+            - "ref_pdb": Path to the reference PDB file.
+        m7g_config (object): Configuration object for the simulation which includes the parameters
+            for defining the pocket (center, radius, and selection distance).
+
+    Raises:
+        AssertionError: If the computed pocket selection string does not match the expected value.
+    """
     # Load structure
     u = mda.Universe(path_m7g_paths["ref_pdb"])
 
     pocket_selection = get_pocket_selection(
         u,
-        center=m7g_config.pocket.center,
+        center=m7g_config.pocket.center,  # type: ignore
         radius=m7g_config.pocket.radius,
-        distance_constraint=m7g_config.pocket.selection_dist,
+        distance_constraint=m7g_config.pocket.selection_dist,  # type: ignore
     )
     assert pocket_selection == m7g_config.pocket.selection_str
 
 
-def test_pocket_fop_gen_m7g(path_m7g_paths, m7g_config):
+def test_pocket_fop_gen_m7g(
+    path_m7g_paths: MutableMapping[str, str], m7g_config: SubpexConfig
+) -> None:
+    """
+    Test the generation of the Frame of Pocket (FOP) for the binding pocket in a molecular dynamics simulation.
+
+    This function tests the framework's ability to generate a Frame of Pocket (FOP) for the binding
+    pocket by detecting the pocket atoms based on the provided configuration. The number of atoms
+    and specific coordinates of a known atom are verified against expected values.
+
+    Args:
+        path_m7g_paths (dict): Dictionary containing paths to the input files required for the test:
+            - "ref_pdb": Path to the reference PDB file.
+        m7g_config (object): Configuration object for the simulation which includes settings for
+            detecting the pocket.
+
+    Raises:
+        AssertionError: If the number of detected pocket atoms or the coordinates of a specific
+            atom do not match the expected values.
+    """
     u = mda.Universe(path_m7g_paths["ref_pdb"])
     fop_frame = get_fop_pocket_convenience(u.atoms, m7g_config)