Update pacmof.py

globus-labs · Sep 11, 2023 · 494e8d9 · 494e8d9
1 parent 506c285
commit 494e8d9
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/mofa/simulation/pacmof.py b/mofa/simulation/pacmof.py
@@ -34,9 +34,9 @@ def get_features_from_cif_serial(path_to_cif):
         """
     def find_nearest2(i, atoms):
         distances = atoms.get_distances(i, slice(None), mic=True)
+        indices = np.where(distances < distances[2])[0]
         indices = indices[indices != i]  # * Remove self
         distances = np.sort(distances)
-        indices = np.where(distances < distances[2])[0]
         return indices.tolist(), np.mean(distances[indices])
     # * Small Z