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[Kinetics] Add test that reaction path fluxes are correct

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This commit is contained in:
Ray Speth 2017-01-27 18:44:27 -05:00
parent 5a0fb579a8
commit 092e00744b
1 changed files with 26 additions and 0 deletions
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26
interfaces/cython/cantera/test/test_kinetics.py
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@ -460,6 +460,32 @@ class TestReactionPath(utilities.CanteraTest):
for spec in species: for spec in species:
self.assertTrue(gas.n_atoms(spec, element) > 0) self.assertTrue(gas.n_atoms(spec, element) > 0)
def test_fluxes(self):
gas = ct.Solution('h2o2.cti')
gas.TPX = 1100, 10*ct.one_atm, 'H:0.1, HO2:0.1, AR:6'
diagram = ct.ReactionPathDiagram(gas, 'H')
ropf = gas.forward_rates_of_progress
ropr = gas.reverse_rates_of_progress
fluxes = {}
for line in diagram.get_data().strip().split('\n')[1:]:
s = line.split()
fwd = float(s[2])
rev = float(s[3])
if fwd:
fluxes[s[0],s[1]] = fwd
if rev:
fluxes[s[1],s[0]] = -rev
self.assertNear(fluxes['HO2','H'], ropr[5] + ropr[8], 1e-5)
self.assertNear(fluxes['H', 'H2'], 2*ropf[10] + ropf[15], 1e-5)
self.assertNear(fluxes['H', 'H2O'], ropf[14], 1e-5)
self.assertNear(fluxes['H', 'OH'], ropf[16], 1e-5)
self.assertNear(fluxes['HO2','H2'], ropf[15], 1e-5)
self.assertNear(fluxes['HO2', 'H2O'], ropf[14], 1e-5)
self.assertNear(fluxes['HO2', 'OH'], ropf[16], 1e-5)
self.assertNear(fluxes['HO2', 'H2O2'], 2*ropf[25] + 2*ropf[26], 1e-5)
class TestChemicallyActivated(utilities.CanteraTest): class TestChemicallyActivated(utilities.CanteraTest):
def test_rate_evaluation(self): def test_rate_evaluation(self):