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from math import sqrt
import numpy as np
from ase import Atoms
from ase.utils import irotate, rotate
def test_rotate():
def test(xyz):
a = rotate(xyz)
ixyz = '%sx,%sy,%sz' % irotate(a)
a2 = rotate(ixyz)
print(xyz)
print(ixyz)
assert abs(a - a2).max() < 1e-10
test('10z')
test('155x,43y,190z')
test('55x,90y,190z')
test('180x,-90y,45z')
test('-180y')
test('40z,50x')
norm = np.linalg.norm
for eps in [1.e-6, 1.e-8]:
struct = Atoms('H2',
[[0, 0, 0],
[0, sqrt(1 - eps**2), eps]])
struct.rotate(struct[1].position, 'y')
assert abs(norm(struct[1].position) - 1) < 1.e-12
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