diff --git a/test/data/dummy-thermo.dat b/test/data/dummy-thermo.dat index 07bf26334..ed613ad28 100644 --- a/test/data/dummy-thermo.dat +++ b/test/data/dummy-thermo.dat @@ -5,7 +5,10 @@ H H 1 G 200.000 3500.000 1000.000 1 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 - +AR 120186AR 1 G 300.000 5000.000 1000.000 1 + 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4 R1A C 1H 4 G 200.000 3500.000 1000.000 1 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 -9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 diff --git a/test/data/explicit-forward-order.inp b/test/data/explicit-forward-order.inp new file mode 100644 index 000000000..0c0915fb1 --- /dev/null +++ b/test/data/explicit-forward-order.inp @@ -0,0 +1,20 @@ +ELEMENTS +H C AR +END + +SPECIES +H +AR +R1A R1B P1 +END + +REACTIONS + +R1A+R1B=>H+P1 1e12 0.0 20000.0 + FORD / R1A 1.5 / + FORD / R1B 0.5 / + +H+P1=>R1A+R1B 5e13 -2.0 5000.0 + FORD / P1 0.2 / + +END diff --git a/test/data/explicit-forward-order.xml b/test/data/explicit-forward-order.xml new file mode 100644 index 000000000..549a43706 --- /dev/null +++ b/test/data/explicit-forward-order.xml @@ -0,0 +1,142 @@ + + + + + + + H C Ar + H AR R1A R1B P1 + + + 300.0 + 101325.0 + + + + + + + + + + + + H:1 + + + + 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, + -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 + + + + 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, + 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 + + + + + + + Ar:1 + 120186 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 + + + + + + + H:4 C:1 + + + + 5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08, + 1.666939560E-11, -1.024664760E+04, -4.641303760E+00 + + + + 7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09, + -1.018152300E-13, -9.468344590E+03, 1.843731800E+01 + + + + + + + H:4 C:1 + + + + 5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08, + 1.666939560E-11, -1.024664760E+04, -4.641303760E+00 + + + + 7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09, + -1.018152300E-13, -9.468344590E+03, 1.843731800E+01 + + + + + + + H:7 C:2 + + + + 5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08, + 1.666939560E-11, -1.024664760E+04, -4.641303760E+00 + + + + 7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09, + -1.018152300E-13, -9.468344590E+03, 1.843731800E+01 + + + + + + + + + R1A + R1B =] H + P1 + 0.5 + 1.5 + + + 1.000000E+09 + 0.0 + 20000.000000 + + + R1B:1 R1A:1.0 + H:1.0 P1:1 + + + + + H + P1 =] R1A + R1B + 1.0 + 0.2 + + + 1.255943E+13 + -2.0 + 5000.000000 + + + H:1.0 P1:1 + R1B:1 R1A:1.0 + + + diff --git a/test/python/testConvert.py b/test/python/testConvert.py index 1c3486473..4ce71715a 100644 --- a/test/python/testConvert.py +++ b/test/python/testConvert.py @@ -143,3 +143,13 @@ class chemkinConverterTest(utilities.CanteraTest): 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])