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dprada committed Jun 17, 2024
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# Distance between atoms in space and time

def test_get_shape_from_lengths_and_angles_1():
def test_get_shape_from_angles_1():
angles = [[90.0, 90.0, 90.0]] * msm.pyunitwizard.unit('degrees')
lengths = [[1.0, 1.0, 1.0]] * msm.pyunitwizard.unit('nm')
shape = msm.pbc.get_shape_from_lengths_and_angles(lengths, angles)
shape = msm.pbc.get_shape_from_angles(angles)
assert (shape == 'cubic')

def test_get_shape_from_lengths_and_angles_2():
def test_get_shape_from_angles_2():
angles = [[70.52878, 109.471221, 70.52878]] * msm.pyunitwizard.unit('degrees')
lengths = [[1.0, 1.0, 1.0]] * msm.pyunitwizard.unit('nm')
shape = msm.pbc.get_shape_from_lengths_and_angles(lengths, angles)
shape = msm.pbc.get_shape_from_angles(angles)
assert (shape == 'truncated octahedral')

def test_get_shape_from_lengths_and_angles_3():
def test_get_shape_from_angles_3():
angles = [[60.0, 60.0, 90.0]] * msm.pyunitwizard.unit('degrees')
lengths = [[1.0, 1.0, 1.0]] * msm.pyunitwizard.unit('nm')
shape = msm.pbc.get_shape_from_lengths_and_angles(lengths, angles)
shape = msm.pbc.get_shape_from_angles(angles)
assert (shape == 'rhombic dodecahedral')

def test_get_shape_from_lengths_and_angles_4():
def test_get_shape_from_angles_4():
angles = [[70.0, 80.0, 90.0]] * msm.pyunitwizard.unit('degrees')
lengths = [[1.0, 1.0, 1.0]] * msm.pyunitwizard.unit('nm')
shape = msm.pbc.get_shape_from_lengths_and_angles(lengths, angles)
shape = msm.pbc.get_shape_from_angles(angles)
assert (shape == 'triclinic')

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