From 35007e0fc9465bca7fa5aeb44d80f07ac9efae4b Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Thu, 23 Feb 2012 21:25:03 +0000 Subject: [PATCH] Combined negATest and min_python/negATest to use the same code --- test_problems/SConscript | 15 +- .../min_python/negATest/negATest.cpp | 91 ---- .../min_python/negATest/negATest_blessed.out | 27 - test_problems/min_python/negATest/noxNeg.cti | 300 ---------- test_problems/negATest/negATest.cpp | 8 +- test_problems/negATest/noxNeg.xml | 514 ------------------ .../negATest/noxNeg_blessed.xml | 0 7 files changed, 18 insertions(+), 937 deletions(-) delete mode 100644 test_problems/min_python/negATest/negATest.cpp delete mode 100644 test_problems/min_python/negATest/negATest_blessed.out delete mode 100644 test_problems/min_python/negATest/noxNeg.cti delete mode 100644 test_problems/negATest/noxNeg.xml rename test_problems/{min_python => }/negATest/noxNeg_blessed.xml (100%) diff --git a/test_problems/SConscript b/test_problems/SConscript index df9d94817..2c3602216 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -244,9 +244,6 @@ CompileAndTest('fracCoeff', 'fracCoeff', 'fracCoeff', 'frac_blessed.out') CompileAndTest('minDiamond', pjoin('min_python', 'minDiamond'), 'runDiamond', 'runDiamond_blessed.out', comparisons=[('diamond_blessed.xml', 'diamond.xml')]) -CompileAndTest('minNegA', pjoin('min_python', 'negATest'), - 'negATest', 'negATest_blessed.out', - comparisons=[('noxNeg_blessed.xml', 'noxNeg.xml')]) CompileAndTest('mixGasTransport', 'mixGasTransport', 'mixGasTransport', 'output_blessed.txt') CompileAndTest('multiGasTransport', @@ -257,7 +254,17 @@ Test('nasa9_reader', 'nasa9_reader', '#build/bin/ck2cti$PROGSUFFIX', None, comparisons=[('sample_blessed.cti', 'sample.cti')], ignoreLines=['#'], artifacts=['ck2cti.log']) -CompileAndTest('negA', 'negATest', 'negATest', 'negATest_blessed.out') + +negA = localenv.Program('negATest/negATest', + mglob(env, 'negATest', 'cpp'), + LIBS=env['cantera_libs']) +negA_name = negA[0].name +Test('negA-xml', 'negATest', negA, 'negATest_blessed.out', + options='noxNeg_blessed.xml', artifacts=negA_name) +Test('negA-cti', 'negATest', negA, 'negATest_blessed.out', + options='noxNeg.cti', artifacts=negA_name, + comparisons=[('noxNeg_blessed.xml', 'noxNeg.xml')]) + CompileAndTest('printUtil', 'printUtilUnitTest', 'pUtest', 'output_blessed.txt') CompileAndTest('pureFluid', 'pureFluidTest', 'testPureWater', 'output_blessed.txt') CompileAndTest('rankine_democxx', 'rankine_democxx', 'rankine', 'output_blessed.txt', diff --git a/test_problems/min_python/negATest/negATest.cpp b/test_problems/min_python/negATest/negATest.cpp deleted file mode 100644 index 8caf0effa..000000000 --- a/test_problems/min_python/negATest/negATest.cpp +++ /dev/null @@ -1,91 +0,0 @@ -#include "cantera/kinetics.h" - -using namespace Cantera; -using namespace std; - -int main(int argc, char** argv) -{ -#ifdef _MSC_VER - _set_output_format(_TWO_DIGIT_EXPONENT); -#endif - try { - int i; - string infile = "noxNeg.cti"; - double x[20]; - double cdot[20], ddot[20]; - - XML_Node* xc = new XML_Node(); - string path = findInputFile(infile); - ctml::get_CTML_Tree(xc, path); - - XML_Node* const xg = xc->findNameID("phase", "air"); - ThermoPhase* gasTP = newPhase(*xg); - int nsp = gasTP->nSpecies(); - cout << "Number of species = " << nsp << endl; - - - vector phaseList; - phaseList.push_back(gasTP); - GasKinetics* iKin_ptr = new GasKinetics(); - importKinetics(*xg, phaseList, iKin_ptr); - int nr = iKin_ptr->nReactions(); - cout << "Number of reactions = " << nr << endl; - - int iH = gasTP->speciesIndex("H"); - int iO2 = gasTP->speciesIndex("O2"); - int iH2O = gasTP->speciesIndex("H2O"); - int iNH = gasTP->speciesIndex("NH"); - int iNO = gasTP->speciesIndex("NO"); - int iN2O = gasTP->speciesIndex("N2O"); - - for (i = 0; i < nsp; i++) { - x[i] = 0.0; - } - x[iH2O] = 1.0 /2.0; - x[iH] = 0.2 /2.0; - x[iO2] = 0.3 /2.0; - x[iNH] = 0.05/2.0; - x[iNO] = 0.05/2.0; - x[iN2O] = 0.05/2.0; - - double p = OneAtm; - - gasTP->setState_TPX(2000., p, x); - - - double src[20]; - for (i = 0; i < 20; i++) { - src[i] = 0.0; - } - iKin_ptr->getNetProductionRates(src); - - for (i = 0; i < nsp; i++) { - string sSt = gasTP->speciesName(i); - printf("rop [ %d:%s ] = %g \n", i, sSt.c_str(), src[i]); - } - - int nReactions = iKin_ptr->nReactions(); - cout << "number of reactions = " << nReactions << endl; - - double fwd_rop[20]; - double rev_rop[20]; - iKin_ptr->getFwdRatesOfProgress(fwd_rop); - iKin_ptr->getRevRatesOfProgress(rev_rop); - for (i = 0; i < nReactions; i++) { - printf("fwd_rop[%3d] = %13g rev_rop[%3d] = %13g\n", i, fwd_rop[i], - i, rev_rop[i]); - } - - - - iKin_ptr->getCreationRates(cdot); - iKin_ptr->getDestructionRates(ddot); - - - return 0; - } catch (CanteraError) { - showErrors(cerr); - cerr << "program terminating." << endl; - return -1; - } -} diff --git a/test_problems/min_python/negATest/negATest_blessed.out b/test_problems/min_python/negATest/negATest_blessed.out deleted file mode 100644 index d170960c3..000000000 --- a/test_problems/min_python/negATest/negATest_blessed.out +++ /dev/null @@ -1,27 +0,0 @@ -Number of species = 12 -Number of reactions = 12 -rop [ 0:O ] = 0.447058 -rop [ 1:O2 ] = -0.0021443 -rop [ 2:N ] = 0 -rop [ 3:NO ] = -279.361 -rop [ 4:NO2 ] = 0.00214319 -rop [ 5:N2O ] = 278.914 -rop [ 6:N2 ] = 0.444906 -rop [ 7:NH ] = -279.359 -rop [ 8:H ] = 279.359 -rop [ 9:H2O ] = 0 -rop [ 10:NH2 ] = 0 -rop [ 11:AR ] = 0 -number of reactions = 12 -fwd_rop[ 0] = 479.304 rev_rop[ 0] = 97.94 -fwd_rop[ 1] = -128.201 rev_rop[ 1] = -26.1964 -fwd_rop[ 2] = 0 rev_rop[ 2] = 0 -fwd_rop[ 3] = -0 rev_rop[ 3] = -0 -fwd_rop[ 4] = 0 rev_rop[ 4] = 1.10334e-06 -fwd_rop[ 5] = 0 rev_rop[ 5] = 0 -fwd_rop[ 6] = 0 rev_rop[ 6] = 0 -fwd_rop[ 7] = 0 rev_rop[ 7] = 0 -fwd_rop[ 8] = 0 rev_rop[ 8] = 6.58595e-06 -fwd_rop[ 9] = 0.444906 rev_rop[ 9] = 0 -fwd_rop[ 10] = 0 rev_rop[ 10] = 0 -fwd_rop[ 11] = 0 rev_rop[ 11] = 0.00214319 diff --git a/test_problems/min_python/negATest/noxNeg.cti b/test_problems/min_python/negATest/noxNeg.cti deleted file mode 100644 index 0e0b17ecd..000000000 --- a/test_problems/min_python/negATest/noxNeg.cti +++ /dev/null @@ -1,300 +0,0 @@ -# -# Generated from file air.inp -# by ck2cti on Mon Aug 25 09:52:58 2003 -# -# Transport data from file ../transport/gri30_tran.dat. - -units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") - - -ideal_gas(name = "air", - elements = " O H N Ar ", - species = """ O O2 N NO NO2 N2O N2 NH H H2O NH2 AR """, - reactions = "all", - transport = "Mix", - initial_state = state(temperature = 900.0, - pressure = OneAtm, mole_fractions = 'O2:0.21, N2:0.78, AR:0.01') ) - - -#------------------------------------------------------------------------------- -# Species data -#------------------------------------------------------------------------------- - -species(name = "O", - atoms = " O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, - 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, - 2.912225920E+04, 2.051933460E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, - 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, - 2.921757910E+04, 4.784338640E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 2.75, - well_depth = 80.00), - note = "L 1/90" - ) - -species(name = "O2", - atoms = " O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, - 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, - -1.063943560E+03, 3.657675730E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, - -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, - -1.088457720E+03, 5.453231290E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.46, - well_depth = 107.40, - polar = 1.60, - rot_relax = 3.80), - note = "TPIS89" - ) - -species(name = "N", - atoms = " N:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 5.610463700E+04, 4.193908700E+00] ), - NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, - -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, - 5.613377300E+04, 4.649609600E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 3.30, - well_depth = 71.40), - note = "L 6/88" - ) - -species(name = "NO", - atoms = " N:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, - 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, - 9.844623000E+03, 2.280846400E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, - -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, - 9.920974600E+03, 6.369302700E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.62, - well_depth = 97.53, - polar = 1.76, - rot_relax = 4.00), - note = "RUS 78" - ) - -species(name = "NO2", - atoms = " N:1 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, - 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, - 2.896617900E+03, 6.311991700E+00] ), - NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, - -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, - 2.316498300E+03, -1.174169500E-01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.50, - well_depth = 200.00, - rot_relax = 1.00), - note = "L 7/88" - ) - -species(name = "N2O", - atoms = " N:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, - -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, - 8.741774400E+03, 1.075799200E+01] ), - NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, - -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, - 8.073404800E+03, -2.201720700E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.83, - well_depth = 232.40, - rot_relax = 1.00), - note = "L 7/88" - ) - -species(name = "N2", - atoms = " N:2 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, - -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, - -1.020899900E+03, 3.950372000E+00] ), - NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, - -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, - -9.227977000E+02, 5.980528000E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.62, - well_depth = 97.53, - polar = 1.76, - rot_relax = 4.00), - note = "121286" - ) - -species(name = "NH", - atoms = " N:1 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, - -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, - 4.188062900E+04, 1.848327800E+00] ), - NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, - -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, - 4.212084800E+04, 5.740779900E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.65, - well_depth = 80.00, - rot_relax = 4.00), - note = "And94: Obtained from grimech" - ) - -species(name = "H", - atoms = " H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, - -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, - 2.547365990E+04, -4.466828530E-01] ), - NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, - 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, - 2.547365990E+04, -4.466829140E-01] ) - ), - transport = gas_transport( - geom = "atom", - diam = 2.05, - well_depth = 145.00), - note = "L 7/88" - ) - -species(name = "H2O", - atoms = " H:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, - 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, - -3.029372670E+04, -8.490322080E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, - -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, - -3.000429710E+04, 4.966770100E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.60, - well_depth = 572.40, - dipole = 1.84, - rot_relax = 4.00), - note = "L 8/89" - ) - -species(name = "NH2", - atoms = " N:1 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, - 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, - 2.188591000E+04, -1.418424800E-01] ), - NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, - -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, - 2.217195700E+04, 6.520416300E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.65, - well_depth = 80.00, - polar = 2.26, - rot_relax = 4.00), - note = "And89" - ) - - - - -species(name = "AR", - atoms = " Ar:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - -7.453750000E+02, 4.366000000E+00] ), - NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - -7.453750000E+02, 4.366000000E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 3.33, - well_depth = 136.50), - note = "120186" - ) - - - -#------------------------------------------------------------------------------- -# Reeaction 77 -# 10.5, 9 (a) -# Miller & Melius, 24th Symp. on Comb., 1992. -reaction( "NH + NO <=> N2O + H", [2.94000E+14, -0.4, 0], - options = ["duplicate"]) -# Reaction 78 -reaction( "NH + NO <=> N2O + H", [-2.16000E+13, -0.23, 0], - options = ["negative_A", "duplicate"]) - -# Second Reaction: -# Reaction 90 -# 10.6, 9 (b) -# Glarborg et al., Int. J. Chem. Kinet., 26, 421, 1994. -reaction( "NH2 + NO <=> N2 + H2O", [1.30000E+16, -1.25, 0], - options = ["duplicate"]) - -# Reaction 91 -reaction( "NH2 + NO <=> N2 + H2O", [-2.80000E+13, -0.55, 0], - options = ["negative_A", "duplicate"]) - -#------------------------------------------------------------------------------- - - -# Reaction 1 -three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], - efficiencies = " AR:0.83 ") - -# Reaction 2 -reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) - -# Reaction 3 -reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) - -# Reaction 4 -reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) - -# Reaction 5 -reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) - -# Reaction 6 -falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", - kf = [7.91000E+10, 0, 56020], - kf0 = [6.37000E+14, 0, 56640], - efficiencies = " AR:0.625 ") - -# Reaction 7 -three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], - efficiencies = " AR:0.7 ") - -# Reaction 8 -reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240]) - - - - diff --git a/test_problems/negATest/negATest.cpp b/test_problems/negATest/negATest.cpp index 3dbd00da0..4d4f23533 100644 --- a/test_problems/negATest/negATest.cpp +++ b/test_problems/negATest/negATest.cpp @@ -11,8 +11,14 @@ int main(int argc, char** argv) _set_output_format(_TWO_DIGIT_EXPONENT); #endif try { + if (argc != 2) { + cout << "Error: no input file specified.\n" + "Choose either 'noxNeg.cti' or 'noxNegTest.xml" << endl; + exit(-1); + } + std::string infile(argv[1]); + int i; - std::string infile = "noxNeg.xml"; double x[20]; double cdot[20], ddot[20]; 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/min_python/negATest/noxNeg_blessed.xml b/test_problems/negATest/noxNeg_blessed.xml similarity index 100% rename from test_problems/min_python/negATest/noxNeg_blessed.xml rename to test_problems/negATest/noxNeg_blessed.xml