def test_init_(self):
c = Composition({'Fe': 4, 'O': 16, 'P': 4})
charge = 4
self.assertEqual("Fe4 P4 O16 +4", Ion(c, charge).formula)
f = {1: 1, 8: 1}
charge = -1
self.assertEqual("H1 O1 -1", Ion(Composition(f), charge).formula)
self.assertEqual("S2 O3 -2", Ion(Composition(S=2, O=3), -2).formula)
def test_equals(self):
random_z = random.randint(1, 92)
fixed_el = Element.from_Z(random_z)
other_z = random.randint(1, 92)
while other_z == random_z:
other_z = random.randint(1, 92)
comp1 = Ion(Composition({fixed_el: 1, Element.from_Z(other_z): 0}), 1)
other_z = random.randint(1, 92)
while other_z == random_z:
other_z = random.randint(1, 92)
comp2 = Ion(Composition({fixed_el: 1, Element.from_Z(other_z): 0}), 1)
self.assertEqual(
comp1, comp2, "Composition equality test failed. " +
"%s should be equal to %s" % (comp1.formula, comp2.formula))
self.assertEqual(comp1.__hash__(), comp2.__hash__(),
"Hashcode equality test failed!")
def test_mixed_valence(self):
comp = Ion(Composition({"Fe2+": 2, "Fe3+": 4, "Li+": 8}))
self.assertEqual(comp.reduced_formula, "Li4Fe3(aq)")
self.assertEqual(comp.alphabetical_formula, "Fe6 Li8")
self.assertEqual(comp.formula, "Li8 Fe6")
