import os import unittest import numpy as np import itertools import ck2cti import utilities import Cantera as ct class chemkinConverterTest(utilities.CanteraTest): def checkConversion(self, refFile, testFile): ref = ct.IdealGasMix(refFile) gas = ct.IdealGasMix(testFile) self.assertEqual(ref.elementNames(), gas.elementNames()) self.assertEqual(ref.speciesNames(), gas.speciesNames()) self.assertTrue((ref.reactantStoichCoeffs() == gas.reactantStoichCoeffs()).all()) compositionA = [[ref.nAtoms(i,j) for j in range(ref.nElements())] for i in range(ref.nSpecies())] compositionB = [[gas.nAtoms(i,j) for j in range(gas.nElements())] for i in range(gas.nSpecies())] self.assertEqual(compositionA, compositionB) return ref, gas def checkThermo(self, ref, gas, temperatures): for T in temperatures: ref.set(T=T, P=ct.OneAtm) gas.set(T=T, P=ct.OneAtm) ref_cp = ref.cp_R() gas_cp = gas.cp_R() ref_h = ref.enthalpies_RT() gas_h = gas.enthalpies_RT() ref_s = ref.entropies_R() gas_s = gas.entropies_R() for i in range(gas.nSpecies()): self.assertNear(ref_cp[i], gas_cp[i], 1e-7) self.assertNear(ref_h[i], gas_h[i], 1e-7) self.assertNear(ref_s[i], gas_s[i], 1e-7) def checkKinetics(self, ref, gas, temperatures, pressures): for T,P in itertools.product(temperatures, pressures): ref.set(T=T, P=P) gas.set(T=T, P=P) ref_kf = ref.fwdRateConstants() ref_kr = ref.revRateConstants() gas_kf = gas.fwdRateConstants() gas_kr = gas.revRateConstants() for i in range(gas.nReactions()): self.assertNear(ref_kf[i], gas_kf[i]) self.assertNear(ref_kr[i], gas_kr[i]) def test_gri30(self): if os.path.exists('gri30_test.cti'): os.remove('gri30_test.cti') ck2cti.convertMech('../../data/inputs/gri30.inp', transportFile='../../data/transport/gri30_tran.dat', outName='gri30_test.cti', quiet=True) ref, gas = self.checkConversion('gri30.xml', 'gri30_test.cti') self.checkKinetics(ref, gas, [300, 1500], [5e3, 1e5, 2e6]) def test_soot(self): if os.path.exists('soot_test.cti'): os.remove('soot_test.cti') ck2cti.convertMech('../data/soot.inp', thermoFile='../data/soot-therm.dat', outName='soot_test.cti', quiet=True) ref, gas = self.checkConversion('../data/soot.xml', 'soot_test.cti') self.checkThermo(ref, gas, [300, 1100]) self.checkKinetics(ref, gas, [300, 1100], [5e3, 1e5, 2e6]) def test_pdep(self): if os.path.exists('pdep_test.cti'): os.remove('pdep_test.cti') ck2cti.convertMech('../data/pdep-test.inp', outName='pdep_test.cti', quiet=True) ref, gas = self.checkConversion('../data/pdep-test.xml', 'pdep_test.cti') self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6]) def test_missingElement(self): if os.path.exists('h2o2_missingElement.cti'): os.remove('h2o2_missingElement.cti') self.assertRaises(ck2cti.InputParseError, lambda: ck2cti.convertMech('../data/h2o2_missingElement.inp', quiet=True)) def test_missingThermo(self): if os.path.exists('h2o2_missingThermo.cti'): os.remove('h2o2_missingThermo.cti') self.assertRaises(ck2cti.InputParseError, lambda: ck2cti.convertMech('../data/h2o2_missingThermo.inp', quiet=True)) def test_nasa9(self): if os.path.exists('nasa9_test.cti'): os.remove('nasa9_test.cti') ck2cti.convertMech('../data/nasa9-test.inp', thermoFile='../data/nasa9-test-therm.dat', outName='nasa9_test.cti', quiet=True) ref, gas = self.checkConversion('../data/nasa9-test.xml', 'nasa9_test.cti') self.checkThermo(ref, gas, [300, 500, 1200, 5000]) def test_sri_falloff(self): if os.path.exists('sri-falloff.cti'): os.remove('sri-falloff.cti') ck2cti.convertMech('../data/sri-falloff.inp', thermoFile='../data/dummy-thermo.dat', outName='sri-falloff.cti', quiet=True) ref, gas = self.checkConversion('../data/sri-falloff.xml', 'sri-falloff.cti') self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6]) def test_explicit_reverse_rate(self): if os.path.exists('explicit-reverse-rate.cti'): os.remove('explicit-reverse-rate.cti') ck2cti.convertMech('../data/explicit-reverse-rate.inp', thermoFile='../data/dummy-thermo.dat', outName='explicit-reverse-rate.cti', quiet=True) ref, gas = self.checkConversion('../data/explicit-reverse-rate.xml', 'explicit-reverse-rate.cti') self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6]) # Reactions with explicit reverse rate constants are transformed into # two irreversible reactions with reactants and products swapped. Rr = gas.revRateConstants() self.assertEqual(Rr[0], 0.0) self.assertEqual(Rr[1], 0.0) Rstoich = gas.reactantStoichCoeffs() Pstoich = gas.productStoichCoeffs() self.assertEqual(list(Rstoich[:,0]), list(Pstoich[:,1])) self.assertEqual(list(Rstoich[:,1]), list(Pstoich[:,0])) def test_explicit_forward_order(self): if os.path.exists('explicit-forward-order.cti'): os.remove('explicit-forward-order.cti') ck2cti.convertMech('../data/explicit-forward-order.inp', thermoFile='../data/dummy-thermo.dat', outName='explicit-forward-order.cti', quiet=True) ref, gas = self.checkConversion('../data/explicit-forward-order.xml', 'explicit-forward-order.cti') self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6]) def test_transport_normal(self): if os.path.exists('h2o2_transport_normal.cti'): os.remove('h2o2_transport_normal.cti') ck2cti.convertMech('../../data/inputs/h2o2.inp', transportFile='../../data/transport/gri30_tran.dat', outName='h2o2_transport_normal.cti', quiet=True) gas = ct.IdealGasMix('h2o2_transport_normal.cti') gas.set(X='H2:1.0, O2:1.0', T=300, P=101325) self.assertAlmostEqual(gas.thermalConductivity(), 0.07663, 4) def test_transport_missing_species(self): if os.path.exists('h2o2_transport_missing_species.cti'): os.remove('h2o2_transport_missing_species.cti') def convert(): ck2cti.convertMech('../../data/inputs/h2o2.inp', transportFile='../data/h2o2-missing-species-tran.dat', outName='h2o2_transport_missing_species.cti', quiet=True) self.assertRaises(ck2cti.InputParseError, convert) def test_transport_duplicate_species(self): if os.path.exists('h2o2_transport_duplicate_species.cti'): os.remove('h2o2_transport_duplicate_species.cti') def convert(): ck2cti.convertMech('../../data/inputs/h2o2.inp', transportFile='../data/h2o2-duplicate-species-tran.dat', outName='h2o2_transport_duplicate_species.cti', quiet=True) self.assertRaises(ck2cti.InputParseError, convert) def test_transport_bad_geometry(self): if os.path.exists('h2o2_transport_bad_geometry.cti'): os.remove('h2o2_transport_bad_geometry.cti') def convert(): ck2cti.convertMech('../../data/inputs/h2o2.inp', transportFile='../data/h2o2-bad-geometry-tran.dat', outName='h2o2_transport_bad_geometry.cti', quiet=True) self.assertRaises(ck2cti.InputParseError, convert)