2022-04-20 12:08:38 +00:00
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from pytest import approx
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from mdevaluate import pbc
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import numpy as np
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def test_pbc_diff():
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x = np.random.rand(10, 3)
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y = np.random.rand(10, 3)
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box = np.ones((3,))
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2023-12-18 13:47:22 +00:00
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assert pbc.pbc_diff(x, x, box) == approx(0)
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dxy = (pbc.pbc_diff(x, y, box) ** 2).sum(axis=1) ** 0.5
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2022-04-20 12:08:38 +00:00
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assert (dxy <= 0.75**0.5).all()
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