def test_bond_histogram(self, p3ht_gsd):
bonds_hist = bond_distribution(
p3ht_gsd, "cc", "ss", start=0, stop=1, histogram=True
)
bonds_no_hist = bond_distribution(
p3ht_gsd, "cc", "ss", start=0, stop=1, histogram=False
)
assert bonds_hist.ndim == 2
assert bonds_no_hist.ndim == 1
def test_bond_range_outside(self, p3ht_gsd):
with pytest.warns(UserWarning):
bonds_hist = bond_distribution(p3ht_gsd,
"cc",
"ss",
start=0,
stop=1,
histogram=True,
l_min=0.52,
l_max=0.60)
def test_bond_dist_normalize(self, p3ht_gsd):
bonds_hist = bond_distribution(
p3ht_gsd,
"cc",
"ss",
start=0,
stop=1,
histogram=True,
normalize=True
)
assert np.allclose(np.sum(bonds_hist[:,1]), 1, 1e-3)
def test_bond_distribution_range(self, p3ht_gsd):
bonds = bond_distribution(p3ht_gsd,
"cc",
"ss",
start=0,
stop=1,
l_min=0,
l_max=1,
histogram=True)
assert np.allclose(bonds[0, 0], 0, atol=0.5)
assert np.allclose(bonds[-1, 0], 1, atol=0.5)
def test_bond_not_found(self, p3ht_gsd):
with pytest.raises(ValueError):
bonds = bond_distribution(p3ht_gsd, "xx", "ss", start=0, stop=1)
def test_bond_distribution_order(self, p3ht_gsd):
bonds = bond_distribution(p3ht_gsd, "cc", "ss", start=0, stop=1)
bonds2 = bond_distribution(p3ht_gsd, "ss", "cc", start=0, stop=1)
assert bonds.shape == bonds2.shape
assert np.array_equal(bonds, bonds2)
def test_bond_distribution(self, p3ht_gsd):
bonds = bond_distribution(p3ht_gsd, "cc", "ss", start=0, stop=1)
for bond in bonds:
print(bond)
assert 0.45 < bond < 0.52