def test_generate_points(self):
# Tests that 3d points are properly generated
c = TEMCalculator()
actual = c.generate_points(-1, 1)
expected = np.array([
[-1, -1, -1],
[-1, -1, 0],
[-1, -1, 1],
[0, -1, -1],
[0, -1, 0],
[0, -1, 1],
[1, -1, -1],
[1, -1, 0],
[1, -1, 1],
[-1, 0, -1],
[-1, 0, 0],
[-1, 0, 1],
[0, 0, -1],
[0, 0, 0],
[0, 0, 1],
[1, 0, -1],
[1, 0, 0],
[1, 0, 1],
[-1, 1, -1],
[-1, 1, 0],
[-1, 1, 1],
[0, 1, -1],
[0, 1, 0],
[0, 1, 1],
[1, 1, -1],
[1, 1, 0],
[1, 1, 1],
])
self.assertArrayEqual(expected, actual)
def test_get_first_point(self):
c = TEMCalculator()
latt = Lattice.cubic(4.209)
points = c.generate_points(-2, 2)
cubic = Structure(latt, ["Cs", "Cl"], [[0, 0, 0], [0.5, 0.5, 0.5]])
first_pt = c.get_first_point(cubic, points)
self.assertTrue(4.209 in first_pt.values())
def test_TEM_dots(self):
# All dependencies in TEM_dots method are tested. Only make sure each object created is
# the class desired.
c = TEMCalculator()
points = c.generate_points(-2, 2)
structure = self.get_structure("Si")
dots = c.tem_dots(structure, points)
self.assertTrue(all([isinstance(x, tuple) for x in dots]))
def test_get_positions(self):
c = TEMCalculator()
points = c.generate_points(-2, 2)
structure = self.get_structure("Si")
positions = c.get_positions(structure, points)
self.assertArrayEqual([0, 0], positions[(0, 0, 0)])
# Test silicon diffraction data spot rough positions:
# see https://www.doitpoms.ac.uk/tlplib/diffraction-patterns/printall.php
self.assertArrayAlmostEqual([1, 0], positions[(-1, 0, 0)], 0)