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)])