def test_stoichiometry(self):
"""Testing stoichoimetry generation."""
data = ccData()
def check(atomnos, formula, charge=0):
data.natom = len(atomnos)
data.atomnos = np.array(atomnos)
data.atomcoords = np.zeros((data.natom, 3))
data.charge = charge
self.assertEqual(Nuclear(data).stoichiometry(), formula)
# Basics and permutations.
check([], "")
check([6, 1, 6, 1, 1, 1], "C2H4")
check([1, 1, 1, 6, 1, 6], "C2H4")
# Charges.
check([8], "O", charge=0)
check([8], "O(+1)", charge=1)
check([8], "O(-1)", charge=-1)
check([8], "O(+2)", charge=2)
check([8], "O(+9)", charge=9)
# Element counts.
check([6, 1], "CH")
check([6] * 60, "C60")
# Test the Hill system.
check([8, 1, 1], "H2O")
check([6, 8, 8, 1, 1], "CH2O2")
check([16, 16, 8, 8], "O2S2")
def test_stoichiometry(self):
"""Testing stoichoimetry generation."""
data = ccData()
def check(atomnos, formula, charge=0):
data.natom = len(atomnos)
data.atomnos = np.array(atomnos)
data.atomcoords = np.zeros((data.natom, 3))
data.charge = charge
self.assertEqual(Nuclear(data).stoichiometry(), formula)
# Basics and permutations.
check([], "")
check([6, 1, 6, 1, 1, 1], "C2H4")
check([1, 1, 1, 6, 1, 6], "C2H4")
# Charges.
check([8], "O", charge=0)
check([8], "O(+1)", charge=1)
check([8], "O(-1)", charge=-1)
check([8], "O(+2)", charge=2)
check([8], "O(+9)", charge=9)
# Element counts.
check([6, 1], "CH")
check([6] * 60, "C60")
# Test the Hill system.
check([8, 1, 1], "H2O")
check([6, 8, 8, 1, 1], "CH2O2")
check([16, 16, 8, 8], "O2S2")