def testWriteAndParseReactions(self): r = Cml.Reactions() r1 = Cml.Reaction(["O", "O"], ["O2"]) r.reactions.append(r1) r2 = Cml.Reaction(["H+", "H+"], ["H2"]) r.reactions.append(r2) r.write("tests/writtenReactions.cml") r = Cml.Reactions() r.parse("tests/writtenReactions.cml") self.assertEqual(r.reactions[0].reactants, ["O","O"]) self.assertEqual(r.reactions[0].products, ["O2"]) self.assertEqual(r.reactions[1].reactants, ['H+', 'H+']) self.assertEqual(r.reactions[1].products, ["H2"]) os.remove("tests/writtenReactions.cml")
def testParseReactions(self): r = Cml.Reactions() r.parse("tests/reactions.cml") self.assertEqual(r.reactions[0].reactants, ["H2","O"]) self.assertEqual(r.reactions[0].products, ["H2O(s)"]) self.assertEqual(r.reactions[1].reactants, ['SO3', 'H2O']) self.assertEqual(r.reactions[1].products, ["H2SO4(aq)"])
def __init__(self): self.moelcules = dict() cml = Cml.Reactions() cml.parse("data/reactions.cml") self.reactor = Reactor(cml.reactions)
def setupRealReactor(self): cml = Cml.Reactions() cml.parse("data/reactions.cml") reactor = Reactor(cml.reactions) return reactor