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
