def test5():
a = np.sqrt(3) * aCC
dlattice = Crystal2DLattice(a=a, b=a, gamma=60)
rlattice = \
Reciprocal2DLattice(cell_matrix=dlattice.reciprocal_lattice.matrix)
assert_equal(dlattice, rlattice.reciprocal_lattice)
assert_equal(dlattice.reciprocal_lattice, rlattice)
def test13():
lattice = Crystal2DLattice(a=3, b=3, gamma=60)
lattice.rotate(angle=-np.pi/6)
structure = Crystal2DStructure(lattice=lattice, basis=['C', 'C'],
coords=[[0, 0, 0], [1.5, 0, 0]],
cartesian=True)
assert_true(isinstance(structure.basis, BasisAtoms))
assert_equal(structure.basis.Natoms, 2)
def test1():
a = np.sqrt(3) * aCC
lattice = Crystal2DLattice(a=a, b=a, gamma=60)
lattice.rotate(angle=-np.pi / 6)
basis = ['C', 'C']
coords = [[0, 0, 0], [aCC, 0, 0]]
structure = Crystal2DStructure(lattice, basis, coords, cartesian=True)
print(structure.unit_cell)
cell = UnitCell(lattice, basis, coords, cartesian=True)
print(cell)
def test2():
lattice = Crystal2DLattice.square(a=1.0)
elements = ['H', 'He', 'B', 'C', 'N', 'O', 'Ar']
for element in elements:
xatom = BasisAtom(element, lattice=lattice)
assert_equal(xatom.element, element)
assert_equal(xatom.m, xatom.mass)
xatom = BasisAtom()
for c in ('x', 'y', 'z'):
assert_equal(getattr(xatom, c), 0.0)
def test4():
a = np.sqrt(3) * aCC
latt = Crystal2DLattice(a=a, b=a, gamma=60)
a1 = latt.a1
a2 = latt.a2
rotated_a1 = a1.copy()
rotated_a2 = a2.copy()
xfrm = transformation_matrix(angle=-np.pi / 6)
rotated_a1.rotate(transform_matrix=xfrm)
rotated_a2.rotate(transform_matrix=xfrm)
latt.rotate(angle=-np.pi / 6)
assert_equal(latt.a1, rotated_a1)
assert_equal(latt.a2, rotated_a2)
assert_true(np.allclose(latt.orientation_matrix, xfrm))
rotated_latt = Crystal2DLattice(a1=rotated_a1, a2=rotated_a2)
assert_equal(rotated_a1, rotated_latt.a1)
assert_equal(rotated_a2, rotated_latt.a2)
assert_true(
np.allclose(latt.orientation_matrix, rotated_latt.orientation_matrix))
def test1():
dlattice = Crystal2DLattice(a=4.0, b=8.0, gamma=120)
orientation_matrix = rotation_matrix(angle=np.pi / 6, axis=zhat)
rlattice = \
Reciprocal2DLattice(a_star=dlattice.reciprocal_lattice.a_star,
b_star=dlattice.reciprocal_lattice.b_star,
gamma_star=dlattice.reciprocal_lattice.gamma_star,
orientation_matrix=orientation_matrix)
print('\ndlattice.matrix:\n{}'.format(dlattice.matrix))
print('\nrlattice.matrix:\n{}'.format(rlattice.matrix))
print('\ndlattice.reciprocal_lattice.matrix:\n{}'.format(
dlattice.reciprocal_lattice.matrix))
print('\nrlattice.reciprocal_lattice.matrix:\n{}'.format(
rlattice.reciprocal_lattice.matrix))
assert_true(
np.allclose(dlattice.matrix, rlattice.reciprocal_lattice.matrix))
assert_true(
np.allclose(dlattice.reciprocal_lattice.matrix, rlattice.matrix))
def test6():
a = np.sqrt(3) * aCC
l1 = Crystal2DLattice.square(a)
l2 = Crystal2DLattice.square(2 * a)
assert_true(l1 < l2)
assert_true(np.allclose(2 * l1.a, l2.a))
def test3():
a = np.sqrt(3) * aCC
latt = Crystal2DLattice(a=a, b=a, gamma=90)
square = Crystal2DLattice.square(a)
assert_equal(latt, square)
def test2():
a = np.sqrt(3) * aCC
latt = Crystal2DLattice(a=a, b=a, gamma=120)
hexlatt = Crystal2DLattice.hexagonal(a)
assert_equal(latt, hexlatt)
def test3():
lattice = Crystal2DLattice.square(a=1.0)
atom = BasisAtom('C', lattice=lattice)
print(atom)
def test6():
a = np.sqrt(3) * aCC
l1 = Crystal2DLattice.square(a)
l2 = Crystal2DLattice.square(2 * a)
assert_true(l1 < l2)
assert_true(np.allclose(2 * l1.a, l2.a))
def test3():
a = np.sqrt(3) * aCC
latt = Crystal2DLattice(a=a, b=a, gamma=90)
square = Crystal2DLattice.square(a)
assert_equal(latt, square)
def test2():
a = np.sqrt(3) * aCC
latt = Crystal2DLattice(a=a, b=a, gamma=120)
hexlatt = Crystal2DLattice.hexagonal(a)
assert_equal(latt, hexlatt)
