Fix for shear sims in pbc_points

2023-06-29 09:37:42 +02:00 · 2023-06-29 09:37:42 +02:00 · 2125c4de47
commit 2125c4de47
parent 3f4f155976
1 changed files with 1 additions and 1 deletions
--- a/mdevaluate/pbc.py
+++ b/mdevaluate/pbc.py
@ -254,7 +254,7 @@ def pbc_points(coordinates, box, thickness=0, index=False, shear=False):
        box[2, 0] = box[2, 0] % box[2, 2]
        # Shifts the box images in the other directions if they moved more than
        # half the box length
-        if box[2, 0] > box[2, 2]:
+        if box[2, 0] > box[2, 2] / 2:
            box[2, 0] = box[2, 0] - box[2, 2]

    grid = np.array(