diff --git a/mdevaluate/pbc.py b/mdevaluate/pbc.py index 99ee9f0..b851e67 100644 --- a/mdevaluate/pbc.py +++ b/mdevaluate/pbc.py @@ -252,6 +252,8 @@ def pbc_points(coordinates, box, thickness=0, index=False, shear=False): """ if shear: 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]: box[2, 0] = box[2, 0] - box[2, 2]