diff --git a/Cantera/python/examples/reactors/sensitivity_sim/.cvsignore b/Cantera/python/examples/reactors/sensitivity_sim/.cvsignore new file mode 100644 index 000000000..58f0c2dbc --- /dev/null +++ b/Cantera/python/examples/reactors/sensitivity_sim/.cvsignore @@ -0,0 +1,8 @@ +Makefile +runtest +air.xml +ct2ctml.log +diff_out_0.txt +gri30.xml +output_0.txt +transport_log.xml diff --git a/Cantera/python/examples/reactors/sensitivity_sim/Makefile.in b/Cantera/python/examples/reactors/sensitivity_sim/Makefile.in new file mode 100644 index 000000000..492829c23 --- /dev/null +++ b/Cantera/python/examples/reactors/sensitivity_sim/Makefile.in @@ -0,0 +1,15 @@ +#!/bin/sh + +PYTHON_CMD = @PYTHON_CMD@ + +run: + $(PYTHON_CMD) sensitivity1.py + +test: + ./runtest +clean: + rm -f *.log *.csv *.xml + ./cleanup + +# end of file + diff --git a/Cantera/python/examples/reactors/sensitivity_sim/cleanup b/Cantera/python/examples/reactors/sensitivity_sim/cleanup new file mode 100755 index 000000000..40e1dbd9e --- /dev/null +++ b/Cantera/python/examples/reactors/sensitivity_sim/cleanup @@ -0,0 +1,5 @@ +#!/bin/sh +# +/bin/rm -rf equilibrate_log*.html +/bin/rm -rf .cttmp* ct2ctml.log transport_log.xml vcs_equilibrate_res*.csv \ + catcomb.csv output_0.txt diff* diff --git a/Cantera/python/examples/reactors/sensitivity_sim/output_blessed_0.txt b/Cantera/python/examples/reactors/sensitivity_sim/output_blessed_0.txt new file mode 100644 index 000000000..7d5cf5c33 --- /dev/null +++ b/Cantera/python/examples/reactors/sensitivity_sim/output_blessed_0.txt @@ -0,0 +1,407 @@ + Adding reactor (none) +Initializing reactor network. +Reactor 0: 55 variables. + 10 sensitivity params. +Number of equations: 55 +Maximum time step: 5e-06 + 5.000e-06 1500.000 101325.000 9.070317e+05 + 1.000e-05 1499.999 101325.000 9.070318e+05 + 1.500e-05 1499.999 101325.000 9.070319e+05 + 2.000e-05 1499.998 101325.000 9.070320e+05 + 2.500e-05 1499.998 101325.000 9.070321e+05 + 3.000e-05 1499.997 101325.000 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8.430376e+05 + 1.685e-03 1719.512 101325.000 8.430127e+05 + 1.690e-03 1719.608 101325.000 8.429881e+05 + 1.695e-03 1719.703 101325.000 8.429638e+05 + 1.700e-03 1719.796 101325.000 8.429398e+05 + 1.705e-03 1719.889 101325.000 8.429162e+05 + 1.710e-03 1719.980 101325.000 8.428928e+05 + 1.715e-03 1720.070 101325.000 8.428696e+05 + 1.720e-03 1720.159 101325.000 8.428468e+05 + 1.725e-03 1720.247 101325.000 8.428243e+05 + 1.730e-03 1720.334 101325.000 8.428020e+05 + 1.735e-03 1720.420 101325.000 8.427800e+05 + 1.740e-03 1720.505 101325.000 8.427582e+05 + 1.745e-03 1720.589 101325.000 8.427367e+05 + 1.750e-03 1720.671 101325.000 8.427155e+05 + 1.755e-03 1720.753 101325.000 8.426945e+05 + 1.760e-03 1720.834 101325.000 8.426738e+05 + 1.765e-03 1720.914 101325.000 8.426533e+05 + 1.770e-03 1720.993 101325.000 8.426331e+05 + 1.775e-03 1721.071 101325.000 8.426130e+05 + 1.780e-03 1721.148 101325.000 8.425933e+05 + 1.785e-03 1721.224 101325.000 8.425737e+05 + 1.790e-03 1721.300 101325.000 8.425544e+05 + 1.795e-03 1721.374 101325.000 8.425353e+05 + 1.800e-03 1721.448 101325.000 8.425164e+05 + 1.805e-03 1721.521 101325.000 8.424977e+05 + 1.810e-03 1721.593 101325.000 8.424792e+05 + 1.815e-03 1721.664 101325.000 8.424610e+05 + 1.820e-03 1721.734 101325.000 8.424429e+05 + 1.825e-03 1721.804 101325.000 8.424251e+05 + 1.830e-03 1721.873 101325.000 8.424075e+05 + 1.835e-03 1721.941 101325.000 8.423900e+05 + 1.840e-03 1722.008 101325.000 8.423728e+05 + 1.845e-03 1722.075 101325.000 8.423557e+05 + 1.850e-03 1722.140 101325.000 8.423388e+05 + 1.855e-03 1722.205 101325.000 8.423221e+05 + 1.860e-03 1722.270 101325.000 8.423056e+05 + 1.865e-03 1722.334 101325.000 8.422893e+05 + 1.870e-03 1722.397 101325.000 8.422731e+05 + 1.875e-03 1722.459 101325.000 8.422571e+05 + 1.880e-03 1722.520 101325.000 8.422413e+05 + 1.885e-03 1722.581 101325.000 8.422257e+05 + 1.890e-03 1722.642 101325.000 8.422102e+05 + 1.895e-03 1722.701 101325.000 8.421949e+05 + 1.900e-03 1722.761 101325.000 8.421798e+05 + 1.905e-03 1722.819 101325.000 8.421648e+05 + 1.910e-03 1722.877 101325.000 8.421499e+05 + 1.915e-03 1722.934 101325.000 8.421353e+05 + 1.920e-03 1722.991 101325.000 8.421208e+05 + 1.925e-03 1723.047 101325.000 8.421064e+05 + 1.930e-03 1723.102 101325.000 8.420922e+05 + 1.935e-03 1723.157 101325.000 8.420781e+05 + 1.940e-03 1723.211 101325.000 8.420642e+05 + 1.945e-03 1723.265 101325.000 8.420504e+05 + 1.950e-03 1723.318 101325.000 8.420367e+05 + 1.955e-03 1723.371 101325.000 8.420232e+05 + 1.960e-03 1723.423 101325.000 8.420098e+05 + 1.965e-03 1723.475 101325.000 8.419966e+05 + 1.970e-03 1723.526 101325.000 8.419835e+05 + 1.975e-03 1723.576 101325.000 8.419705e+05 + 1.980e-03 1723.626 101325.000 8.419577e+05 + 1.985e-03 1723.676 101325.000 8.419450e+05 + 1.990e-03 1723.725 101325.000 8.419324e+05 + 1.995e-03 1723.773 101325.000 8.419199e+05 + 2.000e-03 1723.822 101325.000 8.419076e+05 +To view a plot of these results, run this script with the option -plot diff --git a/Cantera/python/examples/reactors/sensitivity_sim/runtest.in b/Cantera/python/examples/reactors/sensitivity_sim/runtest.in new file mode 100755 index 000000000..93f053e9e --- /dev/null +++ b/Cantera/python/examples/reactors/sensitivity_sim/runtest.in @@ -0,0 +1,44 @@ +#!/bin/sh +# +# +temp_success="1" +/bin/rm -f output_0.txt diff_csv.txt diff_out_0.txt + +########################################################################## +PYTHON_CMD=@PYTHON_CMD@ +prog=sensitivity1.py +if test ! -f $prog ; then + echo $prog ' does not exist' + exit -1 +fi +################################################################# +# +CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA +CANTERA_BIN=${CANTERA_BIN:=../../../bin} + +################################################################# + +$PYTHON_CMD $prog > output_0.txt +retnStat=$? +if [ $retnStat != "0" ] +then + temp_success="0" + echo "$prog returned with bad status, $retnStat, check output" +fi + +diff -w output_blessed_0.txt output_0.txt > diff_out_0.txt +retnStat_0=$? + +retnTotal=1 +if test $retnStat_0 = "0" +then + retnTotal=0 +fi + +if test $retnTotal = "0" +then + echo "Successful test comparison on "`pwd` +else + echo "Unsuccessful test comparison of csv files on "`pwd` " test" +fi + diff --git a/Cantera/python/examples/reactors/sensitivity_sim/sensitivity1.py b/Cantera/python/examples/reactors/sensitivity_sim/sensitivity1.py new file mode 100644 index 000000000..1b9be95d2 --- /dev/null +++ b/Cantera/python/examples/reactors/sensitivity_sim/sensitivity1.py @@ -0,0 +1,97 @@ +""" + + Constant-pressure, adiabatic kinetics simulation with sensitivity analysis + +""" +import sys + +from Cantera import * +from Cantera.Reactor import * +from Cantera.Func import * + +gri3 = GRI30() +temp = 1500.0 +pres = OneAtm + +gri3.set(T = temp, P = pres, X = 'CH4:0.1, O2:2, N2:7.52') +r = Reactor(gri3) + +air = Air() +air.set(T = temp, P = pres) +env = Reservoir(air) + +# Define a wall between the reactor and the environment, and +# make it flexible, so that the pressure in the reactor is held +# at the environment pressure. +w = Wall(r,env) +w.set(K = 1.0e6) # set expansion parameter. dV/dt = KA(P_1 - P_2) +w.set(A = 1.0) + +# enable sensitivity with respect to the rates of the first 10 +# reactions (reactions 0 through 9) +r.addSensitivityReaction(reactions = range(10)) + +sim = ReactorNet([r]) + +# set the tolerances for the solution and for the sensitivity +# coefficients +sim.setTolerances(rtol = 1.0e-6, atol = 1.0e-15, + rtolsens = 1.0e-5, atolsens = 1.0e-5) +time = 0.0 +np = 400 +tim = zeros(np,'d') +data = zeros([np,6],'d') + +for n in range(np): + time += 5.0e-6 + sim.advance(time) + tim[n] = time + data[n,0] = r.temperature() + data[n,1] = r.moleFraction('OH') + data[n,2] = r.moleFraction('H') + data[n,3] = r.moleFraction('CH4') + + # sensitivity of OH to reaction 2 + data[n,4] = sim.sensitivity('OH',2) + + # sensitivity of OH to reaction 3 + data[n,5] = sim.sensitivity('OH',3) + + print '%10.3e %10.3f %10.3f %14.6e' % (sim.time(), r.temperature(), + r.pressure(), r.intEnergy_mass()) + #sim.sensitivity("OH",0)) + + +# plot the results if matplotlib is installed. +# see http://matplotlib.sourceforge.net to get it +args = sys.argv +if len(args) > 1 and args[1] == '-plot': + try: + from matplotlib.pylab import * + clf + subplot(2,2,1) + plot(tim,data[:,0]) + xlabel('Time (s)'); + ylabel('Temperature (K)'); + subplot(2,2,2) + plot(tim,data[:,1]) + xlabel('Time (s)'); + ylabel('OH Mole Fraction'); + subplot(2,2,3) + plot(tim,data[:,2]); + xlabel('Time (s)'); + ylabel('H Mole Fraction'); + subplot(2,2,4) + plot(tim,data[:,3]); + xlabel('Time (s)'); + ylabel('H2 Mole Fraction'); + figure(2) + plot(tim,data[:,4],'-',tim,data[:,5],'-g') + legend([r.sensParamName(2),r.sensParamName(3)],'best') + xlabel('Time (s)'); + ylabel('OH Sensitivity'); + show() + except: + print 'could not make plots' +else: + print """To view a plot of these results, run this script with the option -plot"""