def test_get_neighbor_vectors():
# chain
latt = LatticeStructure.chain()
latt.add_atom()
latt.add_connections(2)
# Nearest neighbors
expected = np.array([[1], [-1]])
for idx in latt.get_neighbor_vectors(alpha=0, distidx=0):
assert any((expected == idx).all(axis=1))
# Next nearest neighbors
expected = np.array([[-2], [2]])
for idx in latt.get_neighbor_vectors(alpha=0, distidx=1):
assert any((expected == idx).all(axis=1))
# square
latt = LatticeStructure.square()
latt.add_atom()
latt.add_connections(2)
# Nearest neighbors
expected = np.array([[1, 0], [0, -1], [0, 1], [-1, 0]])
for idx in latt.get_neighbor_vectors(alpha=0, distidx=0):
assert any((expected == idx).all(axis=1))
# Next nearest neighbors
expected = np.array([[1, -1], [-1, -1], [-1, 1], [1, 1]])
for idx in latt.get_neighbor_vectors(alpha=0, distidx=1):
assert any((expected == idx).all(axis=1))
def test_estimate_index():
# Square lattice
square = LatticeStructure.square()
expected = [2, 0]
actual = square.estimate_index([2.0, 0.0])
assert_array_equal(expected, actual)
expected = [0, 2]
actual = square.estimate_index([0.0, 2.0])
assert_array_equal(expected, actual)
expected = [1, 2]
actual = square.estimate_index([1.0, 2.0])
assert_array_equal(expected, actual)
# Rectangular lattice
rect = LatticeStructure.rectangular(a1=2.0, a2=1.0)
expected = [1, 0]
actual = rect.estimate_index([2.0, 0.0])
assert_array_equal(expected, actual)
expected = [0, 2]
actual = rect.estimate_index([0.0, 2.0])
assert_array_equal(expected, actual)
expected = [1, 1]
actual = rect.estimate_index([2.0, 1.0])
assert_array_equal(expected, actual)