root / ase / test / rotate_euler.py @ 1
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from math import pi, sqrt |
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from ase import Atoms, Atom |
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d = 1.14
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a = Atoms([Atom('C', (0, 0, 0)), Atom('O', (d, 0, 0))]) |
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a.rotate_euler(phi=pi/2, theta=pi/4, psi=pi) |
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for p in a[0].position: |
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assert p == 0.0 |
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assert abs(a[1].position[0]) < 1e-15 |
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d2 = d / sqrt(2)
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assert abs(a[1].position[1] - d2) < 1e-15 |
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assert abs(a[1].position[2] - d2) < 1e-15 |