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Fixed shear correction in pbc_points

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Sebastian Kloth 2023-10-18 15:33:19 +02:00
parent 5aec83b358
commit 22287d167d
1 changed files with 2 additions and 2 deletions
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mdevaluate/pbc.py
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@ -250,11 +250,11 @@ def pbc_points(coordinates, box, thickness=0, index=False, shear=False):
originals values. originals values.
""" """
if shear: 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 # Shifts the box images in the other directions if they moved more than
# half the box length # half the box length
if box[2, 0] > box[2, 2] / 2: 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( grid = np.array(
[[i, j, k] for k in [-1, 0, 1] for j in [1, 0, -1] for i in [-1, 0, 1]] [[i, j, k] for k in [-1, 0, 1] for j in [1, 0, -1] for i in [-1, 0, 1]]