diff --git a/test_problems/negATest/negATest.cpp b/test_problems/negATest/negATest.cpp index 41d641690..80fc5fd0d 100644 --- a/test_problems/negATest/negATest.cpp +++ b/test_problems/negATest/negATest.cpp @@ -13,7 +13,7 @@ int main(int argc, char** argv) try { if (argc != 2) { cout << "Error: no input file specified.\n" - "Choose either 'noxNeg.cti' or 'noxNegTest.xml" << endl; + "Choose either 'noxNeg.cti' or 'noxNeg_blessed.xml" << endl; exit(-1); } std::string infile(argv[1]); diff --git a/test_problems/negATest/noxNeg.xml b/test_problems/negATest/noxNeg.xml deleted file mode 100644 index 874625483..000000000 --- a/test_problems/negATest/noxNeg.xml +++ /dev/null @@ -1,514 +0,0 @@ - - - - - - - O H N Ar - O O2 N NO NO2 N2O N2 NH H H2O NH2 AR - - - 900.0 - 101325.0 - O2:0.21, N2:0.78, AR:0.01 - - - - - - - - - - - - O:1 - L 1/90 - - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, - 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 - - - - 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, - 1.228336910E-15, 2.921757910E+04, 4.784338640E+00 - - - - atom - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - O:2 - TPIS89 - - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, - 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 - - - - 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, - -2.167177940E-14, -1.088457720E+03, 5.453231290E+00 - - - - linear - 107.400 - 3.460 - 0.000 - 1.600 - 3.800 - - - - - - N:1 - L 6/88 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 5.610463700E+04, 4.193908700E+00 - - - - 2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11, - -2.036098200E-15, 5.613377300E+04, 4.649609600E+00 - - - - atom - 71.400 - 3.300 - 0.000 - 0.000 - 0.000 - - - - - - O:1 N:1 - RUS 78 - - - - 4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09, - 2.803577000E-12, 9.844623000E+03, 2.280846400E+00 - - - - 3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11, - -4.033609900E-15, 9.920974600E+03, 6.369302700E+00 - - - - linear - 97.530 - 3.620 - 0.000 - 1.760 - 4.000 - - - - - - O:2 N:1 - L 7/88 - - - - 3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08, - 7.835056400E-12, 2.896617900E+03, 6.311991700E+00 - - - - 4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10, - -1.051089500E-14, 2.316498300E+03, -1.174169500E-01 - - - - nonlinear - 200.000 - 3.500 - 0.000 - 0.000 - 1.000 - - - - - - O:1 N:2 - L 7/88 - - - - 2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09, - -2.930718200E-12, 8.741774400E+03, 1.075799200E+01 - - - - 4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10, - -9.775230300E-15, 8.073404800E+03, -2.201720700E+00 - - - - linear - 232.400 - 3.830 - 0.000 - 0.000 - 1.000 - - - - - - N:2 - 121286 - - - - 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09, - -2.444854000E-12, -1.020899900E+03, 3.950372000E+00 - - - - 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, - -6.753351000E-15, -9.227977000E+02, 5.980528000E+00 - - - - linear - 97.530 - 3.620 - 0.000 - 1.760 - 4.000 - - - - - - H:1 N:1 - And94: Obtained from grimech - - - - 3.492908500E+00, 3.117919800E-04, -1.489048400E-06, 2.481644200E-09, - -1.035696700E-12, 4.188062900E+04, 1.848327800E+00 - - - - 2.783692800E+00, 1.329843000E-03, -4.247804700E-07, 7.834850100E-11, - -5.504447000E-15, 4.212084800E+04, 5.740779900E+00 - - - - linear - 80.000 - 2.650 - 0.000 - 0.000 - 4.000 - - - - - - H:1 - L 7/88 - - - - 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 - - - - atom - 145.000 - 2.050 - 0.000 - 0.000 - 0.000 - - - - - - H:2 O:1 - L 8/89 - - - - 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, - 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 - - - - 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, - 1.682009920E-14, -3.000429710E+04, 4.966770100E+00 - - - - nonlinear - 572.400 - 2.600 - 1.840 - 0.000 - 4.000 - - - - - - H:2 N:1 - And89 - - - - 4.204002900E+00, -2.106138500E-03, 7.106834800E-06, -5.611519700E-09, - 1.644071700E-12, 2.188591000E+04, -1.418424800E-01 - - - - 2.834742100E+00, 3.207308200E-03, -9.339080400E-07, 1.370295300E-10, - -7.920614400E-15, 2.217195700E+04, 6.520416300E+00 - - - - nonlinear - 80.000 - 2.650 - 0.000 - 2.260 - 4.000 - - - - - - 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 - - - - atom - 136.500 - 3.330 - 0.000 - 0.000 - 0.000 - - - - - - - - NH + NO [=] N2O + H - - - 2.940000E+11 - -0.40000000000000002 - 0.000000 - - - NH:1.0 NO:1 - H:1 N2O:1.0 - - - - - NH + NO [=] N2O + H - - - -2.160000E+10 - -0.23000000000000001 - 0.000000 - - - NH:1.0 NO:1 - H:1 N2O:1.0 - - - - - NH2 + NO [=] N2 + H2O - - - 1.300000E+13 - -1.25 - 0.000000 - - - NO:1 NH2:1.0 - N2:1.0 H2O:1 - - - - - NH2 + NO [=] N2 + H2O - - - -2.800000E+10 - -0.55000000000000004 - 0.000000 - - - NO:1 NH2:1.0 - N2:1.0 H2O:1 - - - - - 2 O + M [=] O2 + M - - - 1.200000E+11 - -1 - 0.000000 - - AR:0.83 - - O:2.0 - O2:1.0 - - - - - N + NO [=] N2 + O - - - 2.700000E+10 - 0 - 355.000000 - - - NO:1 N:1.0 - N2:1.0 O:1 - - - - - N + O2 [=] NO + O - - - 9.000000E+06 - 1 - 6500.000000 - - - O2:1 N:1.0 - O:1 NO:1.0 - - - - - N2O + O [=] N2 + O2 - - - 1.400000E+09 - 0 - 10810.000000 - - - N2O:1.0 O:1 - N2:1.0 O2:1 - - - - - N2O + O [=] 2 NO - - - 2.900000E+10 - 0 - 23150.000000 - - - N2O:1.0 O:1 - NO:2.0 - - - - - N2O (+ M) [=] N2 + O (+ M) - - - 7.910000E+10 - 0 - 56020.000000 - - - 6.370000E+11 - 0 - 56640.000000 - - AR:0.625 - - - N2O:1.0 - N2:1.0 O:1 - - - - - NO + O + M [=] NO2 + M - - - 1.060000E+14 - -1.4099999999999999 - 0.000000 - - AR:0.7 - - O:1 NO:1.0 - NO2:1.0 - - - - - NO2 + O [=] NO + O2 - - - 3.900000E+09 - 0 - -240.000000 - - - O:1 NO2:1.0 - O2:1 NO:1.0 - - - diff --git a/test_problems/negATest/runtest b/test_problems/negATest/runtest index 79d3c6bf5..93ae1c69d 100755 --- a/test_problems/negATest/runtest +++ b/test_problems/negATest/runtest @@ -12,7 +12,7 @@ testName="negATest" CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA CANTERA_BIN=${CANTERA_BIN:=../../bin} -./negATest noxNeg.xml > output.txt +./negATest noxNeg_blessed.xml > output.txt retnStat=$? if [ $retnStat != "0" ] then