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[Cython] Move CTI/CTML converter tests from old Python module to Cython module

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This commit is contained in:
Ray Speth 2013-12-09 01:34:50 +00:00
parent 57f1506d0b
commit 07739c4b1f
4 changed files with 77 additions and 80 deletions
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1
interfaces/cython/cantera/test/__init__.py
View file

@ -12,3 +12,4 @@ from .test_mixture import *
from .test_func1 import *
from .test_reactor import *
from .test_onedim import *
from .test_convert import *

105
test/python/testConvert.py → interfaces/cython/cantera/test/test_convert.py
View file

@ -1,11 +1,10 @@
import os
import unittest
import numpy as np
import itertools
import ck2cti
import utilities
import Cantera as ct
import cantera as ct
from cantera import ck2cti
def convertMech(inputFile, outName=None, **kwargs):
@ -17,35 +16,35 @@ def convertMech(inputFile, outName=None, **kwargs):
class chemkinConverterTest(utilities.CanteraTest):
def checkConversion(self, refFile, testFile):
ref = ct.IdealGasMix(refFile)
gas = ct.IdealGasMix(testFile)
ref = ct.Solution(refFile)
gas = ct.Solution(testFile)
self.assertEqual(ref.elementNames(), gas.elementNames())
self.assertEqual(ref.speciesNames(), gas.speciesNames())
coeffs_ref = ref.reactantStoichCoeffs()
coeffs_gas = gas.reactantStoichCoeffs()
self.assertEqual(ref.element_names, gas.element_names)
self.assertEqual(ref.species_names, gas.species_names)
coeffs_ref = ref.reactant_stoich_coeffs()
coeffs_gas = gas.reactant_stoich_coeffs()
self.assertEqual(coeffs_gas.shape, coeffs_ref.shape)
self.assertTrue((coeffs_gas == coeffs_ref).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())]
compositionA = [[ref.n_atoms(i,j) for j in range(ref.n_elements)]
for i in range(ref.n_species)]
compositionB = [[gas.n_atoms(i,j) for j in range(gas.n_elements)]
for i in range(gas.n_species)]
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()):
ref.TP = T, ct.one_atm
gas.TP = T, ct.one_atm
ref_cp = ref.standard_cp_R
gas_cp = gas.standard_cp_R
ref_h = ref.standard_enthalpies_RT
gas_h = gas.standard_enthalpies_RT
ref_s = ref.standard_entropies_R
gas_s = gas.standard_entropies_R
for i in range(gas.n_species):
message = ' for species {0} at T = {1}'.format(i, T)
self.assertNear(ref_cp[i], gas_cp[i], 1e-7, msg='cp'+message)
self.assertNear(ref_h[i], gas_h[i], 1e-7, msg='h'+message)
@ -53,13 +52,13 @@ class chemkinConverterTest(utilities.CanteraTest):
def checkKinetics(self, ref, gas, temperatures, pressures, tol=1e-8):
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()):
ref.TP = T, P
gas.TP = T, P
ref_kf = ref.forward_rate_constants
ref_kr = ref.reverse_rate_constants
gas_kf = gas.forward_rate_constants
gas_kr = gas.reverse_rate_constants
for i in range(gas.n_reactions):
message = ' for reaction {0} at T = {1}, P = {2}'.format(i, T, P)
self.assertNear(ref_kf[i], gas_kf[i], rtol=tol, msg='kf '+message)
self.assertNear(ref_kr[i], gas_kr[i], rtol=tol, msg='kr '+message)
@ -110,24 +109,24 @@ class chemkinConverterTest(utilities.CanteraTest):
outName='duplicate-thermo.cti',
quiet=True, permissive=True)
gas = ct.IdealGasMix('duplicate-thermo.cti')
self.assertTrue(gas.nSpecies(), 3)
self.assertTrue(gas.nReactions(), 2)
gas = ct.Solution('duplicate-thermo.cti')
self.assertTrue(gas.n_species, 3)
self.assertTrue(gas.n_reactions, 2)
def test_pathologicalSpeciesNames(self):
convertMech('../data/species-names.inp',
outName='species-names.cti', quiet=True)
gas = ct.IdealGasMix('species-names.cti')
gas = ct.Solution('species-names.cti')
self.assertEqual(gas.nSpecies(), 5)
self.assertEqual(gas.speciesName(0), '(Parens)')
self.assertEqual(gas.speciesName(1), '@#$%^-2')
self.assertEqual(gas.speciesName(2), '[xy2]*{.}')
self.assertEqual(gas.speciesName(3), 'plus+')
self.assertEqual(gas.speciesName(4), 'eq=uals')
self.assertEqual(gas.n_species, 5)
self.assertEqual(gas.species_name(0), '(Parens)')
self.assertEqual(gas.species_name(1), '@#$%^-2')
self.assertEqual(gas.species_name(2), '[xy2]*{.}')
self.assertEqual(gas.species_name(3), 'plus+')
self.assertEqual(gas.species_name(4), 'eq=uals')
self.assertEqual(gas.nReactions(), 4)
nu = gas.productStoichCoeffs() - gas.reactantStoichCoeffs()
self.assertEqual(gas.n_reactions, 4)
nu = gas.product_stoich_coeffs() - gas.reactant_stoich_coeffs()
self.assertEqual(list(nu[:,0]), [-1, -1, 2, 0, 0])
self.assertEqual(list(nu[:,1]), [-2, 3, -1, 0, 0])
self.assertEqual(list(nu[:,2]), [-1, 0, 0, 1, 0])
@ -143,9 +142,9 @@ class chemkinConverterTest(utilities.CanteraTest):
outName='unterminated-sections.cti',
quiet=True, permissive=True)
gas = ct.IdealGasMix('unterminated-sections.cti')
self.assertEqual(gas.nSpecies(), 3)
self.assertEqual(gas.nReactions(), 2)
gas = ct.Solution('unterminated-sections.cti')
self.assertEqual(gas.n_species, 3)
self.assertEqual(gas.n_reactions, 2)
def test_nasa9(self):
convertMech('../data/nasa9-test.inp',
@ -193,11 +192,11 @@ class chemkinConverterTest(utilities.CanteraTest):
# Reactions with explicit reverse rate constants are transformed into
# two irreversible reactions with reactants and products swapped.
Rr = gas.revRateConstants()
Rr = gas.reverse_rate_constants
self.assertEqual(Rr[0], 0.0)
self.assertEqual(Rr[1], 0.0)
Rstoich = gas.reactantStoichCoeffs()
Pstoich = gas.productStoichCoeffs()
Rstoich = gas.reactant_stoich_coeffs()
Pstoich = gas.product_stoich_coeffs()
self.assertEqual(list(Rstoich[:,0]), list(Pstoich[:,1]))
self.assertEqual(list(Rstoich[:,1]), list(Pstoich[:,0]))
@ -227,17 +226,17 @@ class chemkinConverterTest(utilities.CanteraTest):
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)
gas = ct.Solution('h2o2_transport_normal.cti')
gas.TPX = 300, 101325, 'H2:1.0, O2:1.0'
self.assertAlmostEqual(gas.thermal_conductivity, 0.07663, 4)
def test_transport_embedded(self):
convertMech('../data/with-transport.inp',
outName='with-transport.cti', quiet=True)
gas = ct.IdealGasMix('with-transport.cti')
gas.set(X=[0.2, 0.3, 0.5])
D = gas.mixDiffCoeffs()
gas = ct.Solution('with-transport.cti')
gas.X = [0.2, 0.3, 0.5]
D = gas.mix_diff_coeffs
for d in D:
self.assertTrue(d > 0.0)

46
test/data/soot.inp
View file

@ -1,23 +1,23 @@
! This artificial reaction mechanism is extracted from the MIT soot
! mechanism of Prof. Jack Howard. This is used to test Cantera's
! ability to handle the extensions to the Chemkin format used to
! specify very large molecules, and also to test the parsing of
! non-integral stoichiometric coefficients.
!
ELEMENTS H O C END
SPECIES
H H2 C6H5 A1C2HJ2 C10H7J1 C10H7J2 A2CH2-1 A2CH2-2 BIN5 BIN6
END
!
! Rate coefficients in form k=A·Tn·exp(-E/RT)
! Units: moles, ccm, seconds, Kelvins and calories per mole)
!
!
REACTIONS
C6H5+BIN5=>.9846153846BIN5+1.53846154E-2BIN6+ 1.0769H2+H .562E+13 .500 .0
A1C2HJ2+BIN5=>.9794871795BIN5+.0205128205BIN6+ .7692H2+H .510E+13 .500 .0
C10H7J1+BIN5=>.9743589744BIN5+.0256410256BIN6+ 1.4615H2+H .472E+13 .500 .0
C10H7J2+BIN5=>9.743589744E-1BIN5+.0256410256BIN6+ 1.4615H2+H .472E+13 .500 .0
A2CH2-1+BIN5=>.9717948718BIN5+.0282051282BIN6+ 2.3077H2+H .456E+13 .500 .0
A2CH2-2+BIN5=>.9717948718BIN5+.0282051282BIN6+ 2.3077H2+H .456E+13 .500 .0
END
! This artificial reaction mechanism is extracted from the MIT soot
! mechanism of Prof. Jack Howard. This is used to test Cantera's
! ability to handle the extensions to the Chemkin format used to
! specify very large molecules, and also to test the parsing of
! non-integral stoichiometric coefficients.
!
ELEMENTS H O C END
SPECIES
H H2 C6H5 A1C2HJ2 C10H7J1 C10H7J2 A2CH2-1 A2CH2-2 BIN5 BIN6
END
!
! Rate coefficients in form k=A*Tn*exp(-E/RT)
! Units: moles, ccm, seconds, Kelvins and calories per mole)
!
!
REACTIONS
C6H5+BIN5=>.9846153846BIN5+1.53846154E-2BIN6+ 1.0769H2+H .562E+13 .500 .0
A1C2HJ2+BIN5=>.9794871795BIN5+.0205128205BIN6+ .7692H2+H .510E+13 .500 .0
C10H7J1+BIN5=>.9743589744BIN5+.0256410256BIN6+ 1.4615H2+H .472E+13 .500 .0
C10H7J2+BIN5=>9.743589744E-1BIN5+.0256410256BIN6+ 1.4615H2+H .472E+13 .500 .0
A2CH2-1+BIN5=>.9717948718BIN5+.0282051282BIN6+ 2.3077H2+H .456E+13 .500 .0
A2CH2-2+BIN5=>.9717948718BIN5+.0282051282BIN6+ 2.3077H2+H .456E+13 .500 .0
END

5
test/python/runTests.py
View file

@ -21,7 +21,4 @@ if __name__ == '__main__':
loader = unittest.TestLoader()
runner = unittest.TextTestRunner(verbosity=2)
suite = loader.loadTestsFromName('testConvert')
results = runner.run(suite)
sys.exit(len(results.errors) + len(results.failures))
sys.exit(0)