def test_error_raises(self):
"""Tests for error raises."""
with self.assertRaises(TypeError):
AtomGrid.from_pruned(np.arange(3),
1.0,
r_sectors=np.arange(2),
degs=np.arange(3))
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
r_sectors=np.arange(2),
degs=np.arange(0),
)
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
r_sectors=np.arange(2),
degs=np.arange(4),
)
with self.assertRaises(ValueError):
AtomGrid._generate_atomic_grid(
OneDGrid(np.arange(3), np.arange(3)), np.arange(2))
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
r_sectors=np.array([0.3, 0.5, 0.7]),
degs=np.array([3, 5, 7, 5]),
center=np.array([0, 0, 0, 0]),
)
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)), size=110)
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)), degs=17)
with self.assertRaises(ValueError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)),
degs=[17],
rotate=-1)
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)),
degs=[17],
rotate="asdfaf")
# error of radial grid
with self.assertRaises(TypeError):
AtomGrid(Grid(np.arange(1, 5, 1), np.ones(4)), degs=[2, 3, 4, 5])
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(-2, 2, 1), np.ones(4)),
degs=[2, 3, 4, 5])
with self.assertRaises(TypeError):
rgrid = OneDGrid(np.arange(1, 3, 1), np.ones(2), domain=(-1, 5))
AtomGrid(rgrid, degs=[2])
with self.assertRaises(TypeError):
rgrid = OneDGrid(np.arange(-1, 1, 1), np.ones(2))
AtomGrid(rgrid, degs=[2])
def test_atomic_grid(self):
"""Test atomic grid center transilation."""
rad_pts = np.array([0.1, 0.5, 1])
rad_wts = np.array([0.3, 0.4, 0.3])
rad_grid = OneDGrid(rad_pts, rad_wts)
degs = np.array([3, 5, 7])
# origin center
# randome center
pts, wts, ind = AtomGrid._generate_atomic_grid(rad_grid, degs)
ref_pts, ref_wts, ref_ind = AtomGrid._generate_atomic_grid(rad_grid, degs)
# diff grid points diff by center and same weights
assert_allclose(pts, ref_pts)
assert_allclose(wts, ref_wts)
def test_generate_atomic_grid(self):
"""Test for generating atomic grid."""
# setup testing class
rad_pts = np.array([0.1, 0.5, 1])
rad_wts = np.array([0.3, 0.4, 0.3])
rad_grid = OneDGrid(rad_pts, rad_wts)
degs = np.array([3, 5, 7])
pts, wts, ind = AtomGrid._generate_atomic_grid(rad_grid, degs)
assert len(pts) == 46
assert_equal(ind, [0, 6, 20, 46])
# set tests for slicing grid from atomic grid
for i in range(3):
# set each layer of points
ref_grid = AngularGrid(degree=degs[i])
# check for each point
assert_allclose(pts[ind[i] : ind[i + 1]], ref_grid.points * rad_pts[i])
# check for each weight
assert_allclose(
wts[ind[i] : ind[i + 1]],
ref_grid.weights * rad_wts[i] * rad_pts[i] ** 2,
)
def test_error_raises(self):
"""Tests for error raises."""
with self.assertRaises(TypeError):
AtomGrid.from_pruned(np.arange(3),
1.0,
sectors_r=np.arange(2),
sectors_degree=np.arange(3))
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
sectors_r=np.arange(2),
sectors_degree=np.arange(0),
)
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
sectors_r=np.arange(2),
sectors_degree=np.arange(4),
)
with self.assertRaises(ValueError):
AtomGrid._generate_atomic_grid(
OneDGrid(np.arange(3), np.arange(3)), np.arange(2))
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
sectors_r=np.array([0.3, 0.5, 0.7]),
sectors_degree=np.array([3, 5, 7, 5]),
center=np.array([0, 0, 0, 0]),
)
# test preset
with self.assertRaises(ValueError):
AtomGrid.from_preset(atnum=1, preset="fine")
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)), sizes=110)
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)), degrees=17)
with self.assertRaises(ValueError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)),
degrees=[17],
rotate=-1)
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)),
degrees=[17],
rotate="asdfaf")
# error of radial grid
with self.assertRaises(TypeError):
AtomGrid(Grid(np.arange(1, 5, 1), np.ones(4)),
degrees=[2, 3, 4, 5])
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(-2, 2, 1), np.ones(4)),
degrees=[2, 3, 4, 5])
with self.assertRaises(TypeError):
rgrid = OneDGrid(np.arange(1, 3, 1), np.ones(2), domain=(-1, 5))
AtomGrid(rgrid, degrees=[2])
with self.assertRaises(TypeError):
rgrid = OneDGrid(np.arange(-1, 1, 1), np.ones(2))
AtomGrid(rgrid, degrees=[2])
with self.assertRaises(ValueError):
AtomGrid._generate_real_sph_harm(-1, np.random.rand(10),
np.random.rand(10))
with self.assertRaises(ValueError):
oned = GaussLegendre(30)
btf = BeckeTF(0.0001, 1.5)
rad = btf.transform_1d_grid(oned)
atgrid = AtomGrid.from_preset(rad, atnum=1, preset="fine")
atgrid.fit_values(np.random.rand(100))
