def test_monoclinic_lattice_system():
"""Test that the Lattice.lattice_system attribute is working properly for monoclinic lattice
including all possible permutations."""
parameters = (1, 2, 3, 90, 115, 90)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.monoclinic
parameters = (2, 3, 1, 115, 90, 90)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.monoclinic
parameters = (3, 1, 2, 90, 90, 115)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.monoclinic
def test_lattice_parameters_reciprocal_and_back():
"""Create lattice from parameters, take reciprocal twice,
and see if the parameters have changed."""
triclinic = (3, 4, 20, 45, 90, 126)
triclinic2 = Lattice.from_parameters(
*triclinic).reciprocal.reciprocal.lattice_parameters
assert np.allclose(triclinic, triclinic2)
def test_hexagonal_lattice_system():
"""Test that the Lattice.lattice_system attribute is working properly for hexagonal lattice,
including all possible permutations of lattice parameters."""
parameters = (2, 2, 3, 90, 90, 120)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.hexagonal
parameters = (3, 2, 2, 120, 90, 90)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.hexagonal
parameters = (2, 3, 2, 90, 120, 90)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.hexagonal
parameters = (2, 2, 2, 90, 120, 90)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.hexagonal
def test_lattice_parameters_triclinic():
""" alpha, beta, gama =/= 90 """
a1, a2, a3 = Lattice.from_parameters(1, 2, 3, 75, 40, 81).lattice_vectors
assert round(abs(norm(a1) - 1), 7) == 0
assert round(abs(norm(a2) - 2), 7) == 0
assert round(abs(norm(a3) - 3), 7) == 0
assert round(abs(angle_between(a2, a3) - 75), 7) == 0
assert round(abs(angle_between(a3, a1) - 40), 7) == 0
assert round(abs(angle_between(a1, a2) - 81), 7) == 0
def test_lattice_parameters_monoclinic():
""" beta =/= 90 """
a1, a2, a3 = Lattice.from_parameters(1, 2, 3, 90, 120, 90).lattice_vectors
assert round(abs(norm(a1) - 1), 7) == 0
assert round(abs(norm(a2) - 2), 7) == 0
assert round(abs(norm(a3) - 3), 7) == 0
assert round(abs(angle_between(a2, a3) - 90), 7) == 0
assert round(abs(angle_between(a3, a1) - 120), 7) == 0
assert round(abs(angle_between(a1, a2) - 90), 7) == 0
def test_lattice_parameters_orthorombic():
""" alpha = beta = gamma = 90"""
a1, a2, a3 = Lattice.from_parameters(2, 1, 5, 90, 90, 90).lattice_vectors
assert np.allclose(a1, [2, 0, 0])
assert np.allclose(a2, [0, 1, 0])
assert np.allclose(a3, [0, 0, 5])
def test_triclinic_lattice_system():
""" Test that the Lattice.lattice_system attribute is working properly for triclinic lattice """
l = Lattice.from_parameters(1, 2, 3, 75, 40, 81)
assert l.lattice_system == LatticeSystem.triclinic
def test_rhombohedral_lattice_system():
""" Test that the Lattice.lattice_system attribute is working properly for rhombohedral lattice """
parameters = (1, 1, 1, 87, 87, 87)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.rhombohedral
def test_tetragonal_lattice_system():
""" Test that the Lattice.lattice_system attribute is working properly for tetragonal lattice """
parameters = (2, 2, 3, 90, 90, 90)
l = Lattice.from_parameters(*parameters)
assert l.lattice_system == LatticeSystem.tetragonal