def test_read_write_csv(self):
Zn_solids = ["Zn", "ZnO", "ZnO2"]
sol_g = [0.0, -3.338, -1.315]
Zn_ions = ["Zn[2+]", "ZnOH[+]", "HZnO2[-]", "ZnO2[2-]", "ZnO"]
liq_g = [-1.527, -3.415, -4.812, -4.036, -2.921]
liq_conc = [1e-6, 1e-6, 1e-6, 1e-6, 1e-6]
solid_entry = list()
for sol in Zn_solids:
comp = Composition(sol)
delg = sol_g[Zn_solids.index(sol)]
solid_entry.append(PourbaixEntry(PDEntry(comp, delg)))
ion_entry = list()
for ion in Zn_ions:
comp_ion = Ion.from_formula(ion)
delg = liq_g[Zn_ions.index(ion)]
conc = liq_conc[Zn_ions.index(ion)]
PoE = PourbaixEntry(IonEntry(comp_ion, delg))
PoE.set_conc(conc)
ion_entry.append(PoE)
entries = solid_entry + ion_entry
PourbaixEntryIO.to_csv("pourbaix_test_entries.csv", entries)
(elements, entries) = PourbaixEntryIO.from_csv(
"pourbaix_test_entries.csv")
self.assertEqual(elements,
[Element('Zn'), Element('H'), Element('O')],
"Wrong elements!")
self.assertEqual(len(entries), 8, "Wrong number of entries!")
os.remove("pourbaix_test_entries.csv")
class TestPourbaixEntry(unittest.TestCase):
"""
Test all functions using a fictitious entry
"""
def setUp(self):
comp = Composition("Mn2O3")
self.solentry = PDEntry(comp, 49)
ion = Ion.from_formula("MnO4-")
self.ionentry = IonEntry(ion, 25)
self.PxIon = PourbaixEntry(self.ionentry)
self.PxSol = PourbaixEntry(self.solentry)
self.PxIon.set_conc(1e-4)
def test_pourbaix_entry(self):
self.assertEquals(self.PxIon.entry.energy, 25, "Wrong Energy!")
self.assertEquals(self.PxIon.entry.name,\
"MnO4[-]", "Wrong Entry!")
self.assertEquals(self.PxSol.entry.energy, 49, "Wrong Energy!")
self.assertEquals(self.PxSol.entry.name,\
"Mn2O3", "Wrong Entry!")
self.assertEquals(self.PxIon.g0, 25, "Wrong Energy!")
self.assertEquals(self.PxSol.g0, 49, "Wrong Energy!")
self.assertEquals(self.PxIon.conc, 1e-4, "Wrong concentration!")
def test_calc_coeff_terms(self):
self.assertEquals(self.PxIon.npH, -8, "Wrong npH!")
self.assertEquals(self.PxIon.nPhi, -7, "Wrong nPhi!")
self.assertEquals(self.PxIon.nH2O, 4, "Wrong nH2O!")
self.assertEquals(self.PxSol.npH, -6, "Wrong npH!")
self.assertEquals(self.PxSol.nPhi, -6, "Wrong nPhi!")
self.assertEquals(self.PxSol.nH2O, 3, "Wrong nH2O!")
def test_to_from_dict(self):
d = self.PxIon.to_dict
ion_entry = self.PxIon.from_dict(d)
self.assertEquals(ion_entry.entry.name, "MnO4[-]", "Wrong Entry!")
