def test_raise_errors(self):
"""Test molgrid errors raise."""
atg = AtomicGrid.special_init(
self.rgrid,
0.5,
scales=np.array([]),
degs=np.array([17]),
center=np.array([0.0, 0.0, 0.0]),
)
# initilize errors
with self.assertRaises(NotImplementedError):
MolGrid([atg], np.array([1]), aim_weights="test")
with self.assertRaises(ValueError):
MolGrid([atg], np.array([1]), aim_weights=np.array(3))
with self.assertRaises(TypeError):
MolGrid([atg], np.array([1]), aim_weights=[3, 5])
# integrate errors
molg = MolGrid([atg], np.array([1]))
with self.assertRaises(ValueError):
molg.integrate()
with self.assertRaises(TypeError):
molg.integrate(1)
with self.assertRaises(ValueError):
molg.integrate(np.array([3, 5]))
with self.assertRaises(NotImplementedError):
molg.get_atomic_grid(0)
with self.assertRaises(ValueError):
molg.get_aim_weights(-3)
molg = MolGrid([atg], np.array([1]), store=True)
with self.assertRaises(ValueError):
molg.get_atomic_grid(-5)
def test_molgrid_attrs(self):
"""Test MolGrid attributes."""
# numbers = np.array([6, 8], int)
coordinates = np.array([[0.0, 0.2, -0.5], [0.1, 0.0, 0.5]], float)
atg1 = AtomicGrid.special_init(
self.rgrid,
1.228,
scales=np.array([]),
degs=np.array([17]),
center=coordinates[0],
)
atg2 = AtomicGrid.special_init(
self.rgrid,
0.945,
scales=np.array([]),
degs=np.array([17]),
center=coordinates[1],
)
mg = MolGrid([atg1, atg2], np.array([6, 8]), store=True)
assert mg.size == 2 * 110 * 100
assert mg.points.shape == (mg.size, 3)
assert mg.weights.shape == (mg.size,)
assert mg.aim_weights.shape == (mg.size,)
assert mg.get_atomic_grid(0) is atg1
assert mg.get_atomic_grid(1) is atg2
simple_ag1 = mg.get_simple_atomic_grid(0)
simple_ag2 = mg.get_simple_atomic_grid(1)
assert_allclose(simple_ag1.points, atg1.points)
assert_allclose(simple_ag2.points, atg2.points)
aim_at1 = mg.get_aim_weights(0)
aim_at2 = mg.get_aim_weights(1)
assert_allclose(simple_ag1.weights, atg1.weights * aim_at1)
assert_allclose(simple_ag2.weights, atg2.weights * aim_at2)