def test_prox():
mol = toluene()
size = (2, 3)
prox = mol.get_prox(size)
assert np.isclose(prox[0], 4.381228496800993)
assert np.isclose(prox[1], 3.3677521592350548)
assert np.isclose(prox[2], 2.8495247858657446)
def test_prox_different_size():
mol = toluene()
size = (1, 2)
prox = mol.get_prox(size)
assert np.isclose(prox[0], 5.841080507811956)
assert np.isclose(prox[1], 5.501735547766682)
assert np.isclose(prox[2], 5.037814140144763)
def test_prox():
mol = toluene()
size = (2, 3)
prox = mol.get_prox(size)
assert (prox[0] - 4.381228496800993) < epsilon
assert (prox[1] - 3.3677521592350548) < epsilon
assert (prox[2] - 2.8495247858657446) < epsilon
def test_prox_different_size():
mol = toluene()
size = (1, 2)
prox = mol.get_prox(size)
assert (prox[0] - 5.841080507811956) < epsilon
assert (prox[1] - 5.501735547766682) < epsilon
assert (prox[2] - 5.037814140144763) < epsilon
def test_bonds_toluene_partner():
mol = toluene()
partner = 1
bonds = mol.get_bonds(partner)
assert bonds == [0, 2, 8]
partner = 5
bonds = mol.get_bonds(partner)
assert bonds == [0, 4, 6]
def test_stm():
mol = toluene()
origin = 6
partner = 5
L, bmin, bmax = getClassicalSterimol(mol, origin, partner)
assert np.isclose(L, 12.714385)
assert np.isclose(bmin, 3.539068)
assert np.isclose(bmax, 6.640342)
def test_stm():
mol = toluene()
origin = 6
partner = 5
L, bmin, bmax = getClassicalSterimol(mol, origin, partner)
assert (L - 12.714385) < epsilon
assert (bmin - 3.539068) < epsilon
assert (bmax - 6.640342) < epsilon