15 lines
325 B
Python
15 lines
325 B
Python
from pytest import approx
|
|
|
|
from mdevaluate import pbc
|
|
import numpy as np
|
|
|
|
|
|
def test_pbc_diff():
|
|
x = np.random.rand(10, 3)
|
|
y = np.random.rand(10, 3)
|
|
box = np.ones((3,))
|
|
|
|
assert pbc.pbc_diff(x, x, box) == approx(0)
|
|
dxy = (pbc.pbc_diff(x, y, box) ** 2).sum(axis=1) ** 0.5
|
|
assert (dxy <= 0.75**0.5).all()
|