def test_can_vary_grid_size(self):
structure = AtomStructure(self.atom1, self.atom2, self.atom3)
grid = list(structure.grid(size=0.5))
self.assertEqual(grid, [
(x, y, z) for x in [-1, -0.5, 0, 0.5, 1, 1.5]
for y in [-2.5, -2, -1.5, -1, -0.5, 0, 0.5, 1, 1.5]
for z in [-3, -2.5, -2, -1.5, -1, -0.5, 0, 0.5, 1, 1.5, 2, 2.5, 3]
])
def test_can_get_grid_with_margin(self):
structure = AtomStructure(self.atom1, self.atom2, self.atom3)
grid = list(structure.grid(margin=5))
self.assertEqual(grid, [(x, y, z) for x in range(-6, 8)
for y in range(-8, 8) for z in range(-8, 9)])
def test_can_get_grid(self):
structure = AtomStructure(self.atom1, self.atom2, self.atom3)
grid = list(structure.grid())
self.assertEqual(grid, [(x, y, z) for x in range(-1, 3)
for y in range(-3, 3) for z in range(-3, 4)])