diff --git a/test/data/noxNeg.cti b/test/data/noxNeg.cti
new file mode 100644
index 000000000..91ab6b46e
--- /dev/null
+++ b/test/data/noxNeg.cti
@@ -0,0 +1,61 @@
+units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
+
+ideal_gas(name = "air",
+ elements = " O H N Ar ",
+ species = """ gri30: 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') )
+
+#-------------------------------------------------------------------------------
+# 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/data/noxNeg.xml b/test/data/noxNeg.xml
new file mode 100644
index 000000000..91200023d
--- /dev/null
+++ b/test/data/noxNeg.xml
@@ -0,0 +1,199 @@
+
+
+
+
+
+
+ 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
+
+
+
+
+
+
+
+
+
+
+ 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/kinetics/rates.cpp b/test/kinetics/rates.cpp
index 271511596..0ed4c04f5 100644
--- a/test/kinetics/rates.cpp
+++ b/test/kinetics/rates.cpp
@@ -144,6 +144,58 @@ TEST_F(FracCoeffTest, EquilibriumConstants)
EXPECT_NEAR(exp(-deltaG0_1/RT) * pow(pRef/RT, -0.5), Kc[1], 1e-13 * Kc[1]);
}
+class NegativePreexponentialFactor : public testing::Test
+{
+public:
+ NegativePreexponentialFactor() {}
+ void setup(const std::string& infile) {
+ therm.reset(newPhase(infile));
+ std::vector phases;
+ phases.push_back(therm.get());
+ importKinetics(therm->xml(), phases, &kin);
+ therm->setState_TPX(2000, OneAtm,
+ "H2O:1.0, H:0.2, O2:0.3, NH:0.05, NO:0.05, N2O:0.05");
+ }
+
+ void testNetProductionRates() {
+ const double wdot_ref[] = {0.44705, -0.0021443, 0, -279.36, 0.0021432, 278.92, 0.4449, -279.36, 279.36, 0, 0, 0};
+ ASSERT_EQ(12, (int) therm->nSpecies());
+ ASSERT_EQ(12, (int) kin.nReactions());
+ vector_fp wdot(therm->nSpecies());
+ kin.getNetProductionRates(&wdot[0]);
+ for (size_t i = 0; i < therm->nSpecies(); i++) {
+ EXPECT_NEAR(wdot_ref[i], wdot[i], std::abs(wdot_ref[i])*2e-5 + 1e-9);
+ }
+
+ const double ropf_ref[] = {479.305, -128.202, 0, -0, 0, 0, 0, 0, 0, 0.4449, 0, 0};
+ const double ropr_ref[] = {97.94, -26.1964, 0, -0, 1.10334e-06, 0, 0, 0, 6.58592e-06, 0, 0, 0.00214319};
+
+ vector_fp ropf(kin.nReactions());
+ vector_fp ropr(kin.nReactions());
+ kin.getFwdRatesOfProgress(&ropf[0]);
+ kin.getRevRatesOfProgress(&ropr[0]);
+ for (size_t i = 0; i < kin.nReactions(); i++) {
+ EXPECT_NEAR(ropf_ref[i], ropf[i], std::abs(ropf_ref[i])*2e-5 + 1e-9);
+ EXPECT_NEAR(ropr_ref[i], ropr[i], std::abs(ropr_ref[i])*2e-5 + 1e-9);
+ }
+ }
+
+ shared_ptr therm;
+ GasKinetics kin;
+};
+
+TEST_F(NegativePreexponentialFactor, fromCti)
+{
+ setup("../data/noxNeg.cti");
+ testNetProductionRates();
+}
+
+TEST_F(NegativePreexponentialFactor, fromXml)
+{
+ setup("../data/noxNeg.xml");
+ testNetProductionRates();
+}
+
TEST(InterfaceReaction, CoverageDependency) {
IdealGasPhase gas("ptcombust.cti", "gas");
SurfPhase surf("ptcombust.cti", "Pt_surf");
diff --git a/test_problems/SConscript b/test_problems/SConscript
index 5a860fb6b..241042863 100644
--- a/test_problems/SConscript
+++ b/test_problems/SConscript
@@ -257,16 +257,6 @@ CompileAndTest('mixGasTransport',
CompileAndTest('multiGasTransport',
'multiGasTransport', 'multiGasTransport', 'output_blessed.txt')
-negA = localenv.Program('negATest/negATest',
- mglob(env, 'negATest', 'cpp'),
- LIBS=cantera_libs)
-negA_name = negA[0].name
-Test('negA-xml', 'negATest', negA, 'negATest_blessed.out',
- options='noxNeg_blessed.xml', artifacts=negA_name)
-if haveConverters:
- Test('negA-cti', 'negATest', negA, 'negATest_blessed.out',
- options='noxNeg.cti', artifacts=negA_name)
-
CompileAndTest('pureFluid', 'pureFluidTest', 'testPureWater', 'output_blessed.txt')
if haveConverters:
CompileAndTest('rankine_democxx', 'rankine_democxx', 'rankine', 'output_blessed.txt')
diff --git a/test_problems/negATest/negATest.cpp b/test_problems/negATest/negATest.cpp
deleted file mode 100644
index b7708c96a..000000000
--- a/test_problems/negATest/negATest.cpp
+++ /dev/null
@@ -1,96 +0,0 @@
-#include "cantera/kinetics.h"
-
-#include
-
-using namespace Cantera;
-using namespace std;
-
-int main(int argc, char** argv)
-{
-#ifdef _MSC_VER
- _set_output_format(_TWO_DIGIT_EXPONENT);
-#endif
- try {
- if (argc != 2) {
- cout << "Error: no input file specified.\n"
- "Choose either 'noxNeg.cti' or 'noxNeg_blessed.xml" << endl;
- exit(-1);
- }
- std::string infile(argv[1]);
-
- size_t i;
- double x[20];
- double cdot[20], ddot[20];
-
- XML_Node* xc = get_XML_File(infile);
- XML_Node* const xg = xc->findNameID("phase", "air");
- ThermoPhase* gasTP = newPhase(*xg);
- size_t 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);
- size_t nr = iKin_ptr->nReactions();
- cout << "Number of reactions = " << nr << endl;
-
- size_t iH = gasTP->speciesIndex("H");
- size_t iO2 = gasTP->speciesIndex("O2");
- size_t iH2O = gasTP->speciesIndex("H2O");
- size_t iNH = gasTP->speciesIndex("NH");
- size_t iNO = gasTP->speciesIndex("NO");
- size_t 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 [ %.4d:%s ] = %.5g \n", (int) i, sSt.c_str(), src[i]);
- }
-
- size_t 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", (int) i,
- fwd_rop[i], (int) i, rev_rop[i]);
- }
-
-
-
- iKin_ptr->getCreationRates(cdot);
- iKin_ptr->getDestructionRates(ddot);
-
-
- return 0;
- } catch (CanteraError& err) {
- std::cerr << err.what() << std::endl;
- cerr << "program terminating." << endl;
- return -1;
- }
-}
diff --git a/test_problems/negATest/negATest_blessed.out b/test_problems/negATest/negATest_blessed.out
deleted file mode 100644
index 4aa61c7bf..000000000
--- a/test_problems/negATest/negATest_blessed.out
+++ /dev/null
@@ -1,27 +0,0 @@
-Number of species = 12
-Number of reactions = 12
-rop [ 0:O ] = 0.447052
-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] = 6.58592e-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/negATest/noxNeg.cti b/test_problems/negATest/noxNeg.cti
deleted file mode 100644
index 0e0b17ecd..000000000
--- a/test_problems/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/noxNeg_blessed.xml b/test_problems/negATest/noxNeg_blessed.xml
deleted file mode 100644
index 874625483..000000000
--- a/test_problems/negATest/noxNeg_blessed.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
deleted file mode 100755
index 93ae1c69d..000000000
--- a/test_problems/negATest/runtest
+++ /dev/null
@@ -1,36 +0,0 @@
-#!/bin/sh
-#
-#
-
-temp_success="0"
-testName="negATest"
-/bin/rm -f output.txt outputa.txt
-
-#################################################################
-#
-#################################################################
-CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
-
-CANTERA_BIN=${CANTERA_BIN:=../../bin}
-./negATest noxNeg_blessed.xml > output.txt
-retnStat=$?
-if [ $retnStat != "0" ]
-then
- temp_success="1"
- echo "$testName returned with bad status, $retnStat, check output"
-fi
-
-../../bin/exp3to2.sh output.txt > outputa.txt
-diff -w outputa.txt negATest_blessed.out > diff_test.out
-retnStat=$?
-if [ $retnStat = "0" ]
-then
- echo "successful diff comparison on $testName test"
- return 0
-else
- echo "unsuccessful diff comparison on $testName test"
- echo "FAILED" > csvCode.txt
- temp_success="1"
- return 1
-fi
-#