From 494e8d9fb4dc2a88148c8dad71595b7f97f044b8 Mon Sep 17 00:00:00 2001
From: doublylinkedlist <williamyxl@gmail.com>
Date: Mon, 11 Sep 2023 04:26:00 -0500
Subject: [PATCH] Update pacmof.py

---
 mofa/simulation/pacmof.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mofa/simulation/pacmof.py b/mofa/simulation/pacmof.py
index b6cc58fa..a09b924d 100644
--- 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