[test/ck2cti] Add tests for negative reaction orders
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Ray Speth
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4771874c75
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501b5fd1f5
3 changed files with 127 additions and 0 deletions
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@ -262,6 +262,21 @@ class chemkinConverterTest(utilities.CanteraTest):
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'explicit-forward-order.cti')
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self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
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def test_negative_order(self):
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with self.assertRaises(ck2cti.InputParseError):
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convertMech(pjoin(self.test_data_dir, 'negative-order.inp'),
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thermoFile=pjoin(self.test_data_dir, 'dummy-thermo.dat'),
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outName=pjoin(self.test_work_dir, 'negative-order.cti'), quiet=True)
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def test_negative_order_permissive(self):
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convertMech(pjoin(self.test_data_dir, 'negative-order.inp'),
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thermoFile=pjoin(self.test_data_dir, 'dummy-thermo.dat'),
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outName=pjoin(self.test_work_dir, 'negative-order.cti'),
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quiet=True, permissive=True)
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ref, gas = self.checkConversion(pjoin(self.test_data_dir, 'explicit-forward-order.xml'),
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'explicit-forward-order.cti')
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self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
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def test_reaction_units(self):
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convertMech(pjoin(self.test_data_dir, 'units-default.inp'),
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thermoFile=pjoin(self.test_data_dir, 'dummy-thermo.dat'),
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86
test/data/negative-order.cti
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86
test/data/negative-order.cti
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@ -0,0 +1,86 @@
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units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
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ideal_gas(name='gas',
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elements="H C Ar",
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species="""H AR R1A R1B P1""",
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reactions='all',
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initial_state=state(temperature=300.0, pressure=OneAtm))
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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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species(name='H',
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atoms='H:1',
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thermo=(NASA([200.00, 1000.00],
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[ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15,
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2.30081632E-18, -9.27732332E-22, 2.54736599E+04,
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-4.46682853E-01]),
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NASA([1000.00, 3500.00],
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[ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14,
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-4.73515235E-18, 4.98197357E-22, 2.54736599E+04,
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-4.46682914E-01])))
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species(name='AR',
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atoms='Ar:1',
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thermo=(NASA([300.00, 1000.00],
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[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
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0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
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4.36600000E+00]),
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NASA([1000.00, 5000.00],
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[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
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0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
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4.36600000E+00])),
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note='120186')
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species(name='R1A',
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atoms='C:1 H:4',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='R1B',
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atoms='C:1 H:4',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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species(name='P1',
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atoms='C:2 H:7',
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thermo=(NASA([200.00, 1000.00],
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[ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05,
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-4.84743026E-08, 1.66693956E-11, -1.02466476E+04,
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-4.64130376E+00]),
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NASA([1000.00, 3500.00],
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[ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06,
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1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
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1.84373180E+01])))
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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# Reaction 1
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reaction('R1A + R1B => H + P1', [1.000000e+12, 0.0, 20000.0],
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order='R1A:2.5 R1B:-0.5',
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options=['duplicate', 'negative_orders'])
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# Reaction 2
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reaction('H + P1 => R1A + R1B', [5.000000e+13, -2.0, 5000.0],
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order='P1:-0.2',
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options='negative_orders')
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# Reaction 3
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reaction('R1A + R1B => H + P1', [1.000000e+12, 0.0, 20000.0],
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order='R1A:3.0 R1B:0.0',
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options='duplicate')
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26
test/data/negative-order.inp
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26
test/data/negative-order.inp
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@ -0,0 +1,26 @@
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ELEMENTS
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H C AR
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END
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SPECIES
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H
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AR
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R1A R1B P1
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END
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REACTIONS
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R1A+R1B=>H+P1 1e12 0.0 20000.0
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FORD / R1A 2.5 /
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FORD / R1B -0.5 /
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DUPLICATE
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H+P1=>R1A+R1B 5e13 -2.0 5000.0
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FORD / P1 -0.2 /
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R1A+R1B=>H+P1 1e12 0.0 20000.0
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FORD / R1A 3.0 /
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FORD / R1B 0.0 /
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DUPLICATE
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END
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