From 22287d167d45e336f108841eb3b2918fcc3db076 Mon Sep 17 00:00:00 2001
From: Sebastian Kloth <sebastian.kloth@pkm.tu-darmstadt.de>
Date: Wed, 18 Oct 2023 15:33:19 +0200
Subject: [PATCH] Fixed shear correction in pbc_points

---
 mdevaluate/pbc.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/mdevaluate/pbc.py b/mdevaluate/pbc.py
index 14eb035..66c903b 100644
--- a/mdevaluate/pbc.py
+++ b/mdevaluate/pbc.py
@@ -250,11 +250,11 @@ def pbc_points(coordinates, box, thickness=0, index=False, shear=False):
     originals values.
     """
     if shear:
-        box[2, 0] = box[2, 0] % box[2, 2]
+        box[2, 0] = box[2, 0] % box[0, 0]
         # Shifts the box images in the other directions if they moved more than
         # half the box length
         if box[2, 0] > box[2, 2] / 2:
-            box[2, 0] = box[2, 0] - box[2, 2]
+            box[2, 0] = box[2, 0] - box[0, 0]
 
     grid = np.array(
         [[i, j, k] for k in [-1, 0, 1] for j in [1, 0, -1] for i in [-1, 0, 1]]