def test_points_in_spheres(self):
points = [[0, 0, 0], [2, 2, 2]]
lattice = Lattice.cubic(3)
center_points = [[1.5, 1.5, 1.5]]
nns = get_points_in_spheres(all_coords=np.array(points),
center_coords=np.array(center_points),
r=3,
pbc=False)[0]
self.assertEqual(len(nns), 2) # two neighbors
sorted_nns = sorted(nns, key=lambda x: x[1])
self.assertArrayAlmostEqual(sorted_nns[0][0], [2, 2, 2])
self.assertArrayAlmostEqual(sorted_nns[1][0], [0, 0, 0])
nns = get_points_in_spheres(all_coords=np.array(points),
center_coords=np.array(center_points),
r=3,
pbc=True,
lattice=lattice)[0]
self.assertEqual(len(nns), 12)
nns = get_points_in_spheres(all_coords=np.array(points),
center_coords=np.array(center_points),
r=3,
pbc=[True, False, False],
lattice=lattice)[0]
self.assertEqual(len(nns), 4)
def test_points_in_spheres(self):
points = [[0.0, 0.0, 0.0], [2.0, 2.0, 2.0]]
lattice = Lattice.cubic(3)
center_points = [[1.5, 1.5, 1.5]]
nns = get_points_in_spheres(
all_coords=np.array(points),
center_coords=np.array(center_points),
r=3,
pbc=np.array([0, 0, 0], dtype=int),
lattice=lattice,
numerical_tol=1e-8,
)
self.assertEqual(len(nns[0]), 2) # two neighbors
nns = get_points_in_spheres(
all_coords=np.array(points),
center_coords=np.array(center_points),
r=3,
pbc=[1, 1, 1],
lattice=lattice,
numerical_tol=1e-8,
return_fcoords=True,
)
self.assertEqual(len(nns[0]), 12)
nns = get_points_in_spheres(
all_coords=np.array(points),
center_coords=np.array(center_points),
r=3,
pbc=np.array([True, False, False], dtype=int),
lattice=lattice,
)
self.assertEqual(len(nns[0]), 4)