modified the frac test
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Dave Goodwin
parent
80f3968971
commit
1e6e487ce1
4 changed files with 80 additions and 30 deletions
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@ -101,6 +101,6 @@ reaction( "H2O => 1.4 H + 0.6 OH + 0.2 O2", [1.0e13, 0.0, 0.0])
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# A reaction with fractional reactant stoichiometric
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# coefficients.
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reaction( "1.4 H + 0.6 OH + 0.2 O2 => H2O", [1.0e13, 0.0, 0.0],
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order = "H:0.8 OH:2 O2:1")
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reaction( "0.7 H2 + 0.6 OH + 0.2 O2 => H2O", [1.0e13, 0.0, 0.0],
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order = "H2:0.8 OH:2 O2:1")
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@ -1,44 +1,71 @@
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# This script is used to test handling of non-integral product
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# stoichiometric coefficients. See file frac.cti for more information.
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print 'testing handling of non-integral stoichiometric coefficients...'
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from Cantera import *
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gas = importPhase('frac.cti')
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gas.set(T = 2000, P = OneAtm, X = 'H2O:1.0, OH:0.1, H:0.2, O2:0.3')
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gas.set(T = 2000, P = OneAtm, X = 'H2O:1.0, OH:0.1, H:0.2, O2:0.3, H2:0.4')
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ih2, ih, io, io2, ioh, ih2o = gas.speciesIndex(['H2','H','O','O2','OH','H2O'])
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# forward rates of progress
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fwd_rop = gas.fwdRatesOfProgress()
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# species creation and destruction rates
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cdot = gas.creationRates()
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ddot = gas.destructionRates()
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nsp = gas.nSpecies()
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nr = gas.nReactions()
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# print the reaction equations
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print 'Reaction Equations:'
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for i in range(nr):
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print gas.reactionEqn(i)
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print
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# print the creation rates, and check that the creation rates have the
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# correct relationship to the reaction rates of progress
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for k in range(nsp):
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print 'Creation Rates: '
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for k in range(nsp-1):
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print '%12s %10.4e %10.4e ' % (gas.speciesName(k),
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cdot[k], cdot[k]/fwd_rop[0])
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print '%12s %10.4e %10.4e ' % (gas.speciesName(ih2o),
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cdot[ih2o], cdot[ih2o]/fwd_rop[1])
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# print the destruction rates, and check that the destruction rates have the
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# correct relationship to the reaction rates of progress
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print '\nDestruction Rates:'
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for k in range(nsp-1):
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print '%12s %10.4e %10.4e ' % (gas.speciesName(k),
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ddot[k], ddot[k]/fwd_rop[1])
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print '%12s %10.4e %10.4e ' % (gas.speciesName(ih2o),
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ddot[ih2o], ddot[ih2o]/fwd_rop[0])
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print
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# print the arrays of reactant and product stoichiometric coefficients
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x = gas.moleFractions()
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c = gas.molarDensity() * x
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ih2, ih, io, io2, ioh, ih2o = gas.speciesIndex(['H2','H','O','O2','OH','H2O'])
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#rxn 2 orders
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order_H = 0.8
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# rxn 2 orders from frac.cti
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order_H2 = 0.8
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order_OH = 2.0
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order_O2 = 1.0
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kf = gas.fwdRateConstants()
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print '\nForward rate constants:'
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print kf
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cproduct = pow(c[ih],order_H) * pow(c[ioh], order_OH) * pow(c[io2], order_O2)
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print fwd_rop[1], cproduct*kf[1]
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cproduct = pow(c[ih2],order_H2) * pow(c[ioh], order_OH) * pow(c[io2], order_O2)
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print '\nFwd rate of progress, kf*concentration product, difference:'
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r1 = fwd_rop[1]
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r2 = cproduct*kf[1]
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print r1, r2, (r1 - r2)/(r1 + r2)
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print
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print 'Reactant stoichiometric coefficients:'
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print gas.reactantStoichCoeffs()
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print 'Product stoichiometric coefficients:'
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print gas.productStoichCoeffs()
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@ -1,19 +1,42 @@
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H2O => 1.3999999999999999 H + 0.20000000000000001 O2 + 0.59999999999999998 OH
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testing handling of non-integral stoichiometric coefficients...
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Reaction Equations:
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H2O => 1.4 H + 0.2 O2 + 0.6 OH
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0.7 H2 + 0.2 O2 + 0.6 OH => H2O
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Creation Rates:
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H2 0.0000e+00 0.0000e+00
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H 7.7551e+10 1.4000e+00
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H 4.2653e+10 1.4000e+00
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O 0.0000e+00 0.0000e+00
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O2 1.1079e+10 2.0000e-01
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OH 3.3236e+10 6.0000e-01
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H2O 0.0000e+00 0.0000e+00
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[[ 0.]
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[ 0.]
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[ 0.]
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[ 0.]
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[ 0.]
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[ 1.]]
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[[ 0. ]
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[ 1.4]
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[ 0. ]
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[ 0.2]
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[ 0.6]
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[ 0. ]]
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O2 6.0933e+09 2.0000e-01
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OH 1.8280e+10 6.0000e-01
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H2O 1.5750e-08 1.0000e+00
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Destruction Rates:
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H2 1.1025e-08 7.0000e-01
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H 0.0000e+00 0.0000e+00
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O 0.0000e+00 0.0000e+00
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O2 3.1501e-09 2.0000e-01
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OH 9.4503e-09 6.0000e-01
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H2O 3.0466e+10 1.0000e+00
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Forward rate constants:
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[ 1.00000000e+13 3.98107200e+04]
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Fwd rate of progress, kf*concentration product, difference:
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1.57504383393e-08 1.57504383393e-08 0.0
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Reactant stoichiometric coefficients:
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[[ 0. 0.7]
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[ 0. 0. ]
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[ 0. 0. ]
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[ 0. 0.2]
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[ 0. 0.6]
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[ 1. 0. ]]
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Product stoichiometric coefficients:
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[[ 0. 0. ]
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[ 1.4 0. ]
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[ 0. 0. ]
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[ 0.2 0. ]
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[ 0.6 0. ]
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[ 0. 1. ]]
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@ -101,7 +101,7 @@ echo
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#################################################################
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#
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#################################################################
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echo "testing handling of fractional product stoichiometric coefficients..."
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echo "Testing handling of fractional product stoichiometric coefficients..."
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$PYTHON_CMD frac.py > frac_test.out
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diff -w frac_test.out frac_blessed.out > diff_test.out
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retnStat=$?
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