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 = AtomGrid.from_pruned(
self.rgrid,
1.228,
r_sectors=np.array([]),
degs=np.array([17]),
center=coordinates[0],
)
atg2 = AtomGrid.from_pruned(
self.rgrid,
0.945,
r_sectors=np.array([]),
degs=np.array([17]),
center=coordinates[1],
)
becke = BeckeWeights(order=3)
mg = MolGrid([atg1, atg2], becke, 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_atomic_grid(0)
simple_ag2 = mg.get_atomic_grid(1)
assert_allclose(simple_ag1.points, atg1.points)
assert_allclose(simple_ag1.weights, atg1.weights)
assert_allclose(simple_ag2.weights, atg2.weights)
# test molgrid is not stored
mg2 = MolGrid([atg1, atg2], becke, np.array([6, 8]), store=False)
assert mg2._atomic_grids is None
simple2_ag1 = mg2.get_atomic_grid(0)
simple2_ag2 = mg2.get_atomic_grid(1)
assert isinstance(simple2_ag1, LocalGrid)
assert isinstance(simple2_ag2, LocalGrid)
assert_allclose(simple2_ag1.points, atg1.points)
assert_allclose(simple2_ag1.weights, atg1.weights)
assert_allclose(simple2_ag2.weights, atg2.weights)
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)
def test_raise_errors(self):
"""Test molgrid errors raise."""
atg = AtomGrid.from_pruned(
self.rgrid,
0.5,
r_sectors=np.array([]),
degs=np.array([17]),
center=np.array([0.0, 0.0, 0.0]),
)
# errors of aim_weight
with self.assertRaises(TypeError):
MolGrid([atg], aim_weights="test", atom_nums=np.array([1]))
with self.assertRaises(ValueError):
MolGrid([atg], aim_weights=np.array(3), atom_nums=np.array([1]))
with self.assertRaises(TypeError):
MolGrid([atg], aim_weights=[3, 5], atom_nums=np.array([1]))
# integrate errors
becke = BeckeWeights({1: 0.472_431_53}, order=3)
molg = MolGrid([atg], becke, 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(ValueError):
molg.get_atomic_grid(-3)
molg = MolGrid([atg], becke, np.array([1]), store=True)
with self.assertRaises(ValueError):
molg.get_atomic_grid(-5)
# test make_grid error
pts = HortonLinear(70)
tf = ExpRTransform(1e-5, 2e1)
rgrid = tf.transform_1d_grid(pts)
numbers = np.array([1, 1])
becke = BeckeWeights(order=3)
# construct molgrid
with self.assertRaises(ValueError):
MolGrid.make_grid(numbers, np.array([0.0, 0.0, 0.0]), rgrid,
"fine", becke)
with self.assertRaises(ValueError):
MolGrid.make_grid(np.array([1, 1]), np.array([[0.0, 0.0, 0.0]]),
rgrid, "fine", becke)
with self.assertRaises(ValueError):
MolGrid.make_grid(np.array([1, 1]), np.array([[0.0, 0.0, 0.0]]),
rgrid, "fine", becke)
with self.assertRaises(TypeError):
MolGrid.make_grid(
np.array([1, 1]),
np.array([[0.0, 0.0, -0.5], [0.0, 0.0, 0.5]]),
{3, 5},
"fine",
becke,
)
with self.assertRaises(TypeError):
MolGrid.make_grid(
np.array([1, 1]),
np.array([[0.0, 0.0, -0.5], [0.0, 0.0, 0.5]]),
rgrid,
np.array([3, 5]),
becke,
)
