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using pbc_diff now in tetrahedral_order parameter calculation, since reference positions will not be periodic images in the default use case #5

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markusro merged 1 commits from fix/tetrahedral_order_pbc into main 2025-07-21 11:57:16 +00:00
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1 changed files with 4 additions and 4 deletions
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src/mdevaluate/distribution.py
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@@ -182,10 +182,10 @@ def tetrahedral_order(
)
# Connection vectors
neighbors_1 -= atoms
neighbors_2 -= atoms
neighbors_3 -= atoms
neighbors_4 -= atoms
neighbors_1 = pbc_diff(neighbors_1, atoms, box=atoms.box)
neighbors_2 = pbc_diff(neighbors_2, atoms, box=atoms.box)
neighbors_3 = pbc_diff(neighbors_3, atoms, box=atoms.box)
neighbors_4 = pbc_diff(neighbors_4, atoms, box=atoms.box)
# Normed Connection vectors
neighbors_1 /= np.linalg.norm(neighbors_1, axis=-1).reshape(-1, 1)