From 92ae2bdfba586f4ae74446fd503e5eee44e85ca7 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 29 Jul 2016 18:46:56 -0400 Subject: [PATCH] [Test] Remove unused diamondSurf_dupl test --- test_problems/diamondSurf_dupl/diamond.xml | 449 ------------------ .../diamondSurf_dupl/output_blessed.txt | 53 --- .../diamondSurf_dupl/runDiamondDupl.cpp | 233 --------- 3 files changed, 735 deletions(-) delete mode 100644 test_problems/diamondSurf_dupl/diamond.xml delete mode 100644 test_problems/diamondSurf_dupl/output_blessed.txt delete mode 100644 test_problems/diamondSurf_dupl/runDiamondDupl.cpp diff --git a/test_problems/diamondSurf_dupl/diamond.xml b/test_problems/diamondSurf_dupl/diamond.xml deleted file mode 100644 index 812d61a8a..000000000 --- a/test_problems/diamondSurf_dupl/diamond.xml +++ /dev/null @@ -1,449 +0,0 @@ - - - - - - - H C - H H2 CH3 CH4 - - 1200.0 - 2666.4473684210525 - H:0.002, H2:0.988, CH3:0.0002, CH4:0.01 - - - - - - - - - H C - C(d) - - 3.52 - - - - - - - - H C - c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B - - - 1200.0 - c6H*:0.1, c6HH:0.9 - - - 3e-09 - - - - gas diamond - - - - - - - - C:1 - - - 298.14999999999998 - 0.0 - 0.0 - 0.0 - - - - - - - H:1 - - - 298.14999999999998 - 51.700000000000003 - 19.5 - 0.0 - - - - - - - H:1 - - - 298.14999999999998 - 46.100000000000001 - 19.899999999999999 - 0.0 - - - - - - - H:2 - - - 298.14999999999998 - 11.4 - 21.0 - 0.0 - - - - - - - H:4 C:1 - - - 298.14999999999998 - 26.899999999999999 - 40.299999999999997 - 0.0 - - - - - - - H:3 C:1 - - - 298.14999999999998 - 65.799999999999997 - 40.100000000000001 - 0.0 - - - - - - - H:3 C:1 - - - 298.14999999999998 - 53.299999999999997 - 38.899999999999999 - 0.0 - - - - - - - C:0 - - - 298.14999999999998 - 90.0 - 18.399999999999999 - 0.0 - - - - - - - H:2 C:1 - - - 298.14999999999998 - 40.899999999999999 - 26.899999999999999 - 0.0 - - - - - - - - - c6HH + H [=] c6H* + H2 - - - 1.300000E+11 - 0.0 - 7.300000 - - - H:1 c6HH:1.0 - H2:1 c6H*:1.0 - - - - - c6H* + H [=] c6HH - - - 1.000000E+10 - 0.0 - 0.000000 - - - c6H*:1.0 H:1 - c6HH:1.0 - - - - - c6H* + CH3 [=] c6HM - - - 5.000000E+09 - 0.0 - 0.000000 - - - c6H*:1.0 CH3:1 - c6HM:1.0 - - - - - c6HM + H [=] c6*M + H2 - - - 1.300000E+11 - 0.0 - 7.300000 - - - H:1 c6HM:1.0 - H2:1 c6*M:1.0 - - - - - c6*M + H [=] c6HM - - - 1.000000E+10 - 0.0 - 0.000000 - - - H:1 c6*M:1.0 - c6HM:1.0 - - - - - c6HM + H [=] c6HM* + H2 - - - 2.800000E+04 - 0.0 - 7.700000 - - - H:1 c6HM:1.0 - H2:1 c6HM*:1.0 - - - - - c6HM* + H [=] c6HM - - - 1.000000E+10 - 0.0 - 0.000000 - - - c6HM*:1.0 H:1 - c6HM:1.0 - - - - - c6HM* [=] c6*M - - - 1.000000E+08 - 0.0 - 0.000000 - - - c6HM*:1.0 - c6*M:1.0 - - - - - c6HM* + H [=] c6H* + CH3 - - - 3.000000E+10 - 0.0 - 0.000000 - - - c6HM*:1.0 H:1 - c6H*:1.0 CH3:1 - - - - - c6HM* + H [=] c6B + H2 - - - 1.300000E+11 - 0.0 - 7.300000 - - - c6HM*:1.0 H:1 - H2:1 c6B:1.0 - - - - - c6*M + H [=] c6B + H2 - - - 2.800000E+04 - 2.0 - 7.700000 - - - H:1 c6*M:1.0 - H2:1 c6B:1.0 - - - - - c6HH + H [=] c6*H + H2 - - - 1.300000E+11 - 0.0 - 7.300000 - - - H:1 c6HH:1.0 - H2:1 c6*H:1.0 - - - - - c6*H + H [=] c6HH - - - 1.000000E+10 - 0.0 - 0.000000 - - - c6*H:1.0 H:1 - c6HH:1.0 - - - - - c6H* + H [=] c6** + H2 - - - 1.300000E+11 - 0.0 - 7.300000 - - - c6H*:1.0 H:1 - H2:1 c6**:1.0 - - - - - c6** + H [=] c6H* - - - 1.000000E+10 - 0.0 - 0.000000 - - - H:1 c6**:1.0 - c6H*:1.0 - - - - - c6*H + H [=] c6** + H2 - - - 4.500000E+03 - 2.0 - 5.000000 - - - c6*H:1.0 H:1 - H2:1 c6**:1.0 - - - - - c6** + H [=] c6*H - - - 1.000000E+10 - 0.0 - 0.000000 - - - H:1 c6**:1.0 - c6*H:1.0 - - - - - c6** + CH3 [=] c6*M - - - 5.000000E+09 - 0.0 - 0.000000 - - - CH3:1 c6**:1.0 - c6*M:1.0 - - - - - c6H* [=] c6*H - - - 1.000000E+08 - 0.0 - 0.000000 - - - c6H*:1.0 - c6*H:1.0 - - - - - c6B [=] c6HH + C(d) - - - 1.000000E+09 - 0.0 - 0.000000 - - - c6B:1.0 - C(d):1 c6HH:1.0 - - - diff --git a/test_problems/diamondSurf_dupl/output_blessed.txt b/test_problems/diamondSurf_dupl/output_blessed.txt deleted file mode 100644 index 9b5bf107b..000000000 --- a/test_problems/diamondSurf_dupl/output_blessed.txt +++ /dev/null @@ -1,53 +0,0 @@ -Number of species = 4 -Number of species in diamond = 1 -Number of species in diamond_100 = 8 -Number of reactions = 20 -0 1 -8.96e-05 -1 2 4.48e-05 -2 3 -3.52e-08 -3 4 nil -4 0 3.52e-08 -5 2 nil -6 1 nil -7 1 nil -8 0 nil -9 4 nil -10 3 nil -11 3 nil -12 2 nil -sum = nil -growth rate = 0.432 microns per hour -Coverages: -0 c6HH 0.462 -1 c6H* 0.0371 -2 c6*H 0.474 -3 c6** 0.0219 -4 c6HM 0.00175 -5 c6HM* 2.56e-05 -6 c6*M 0.00265 -7 c6B 3.82e-05 -Number of reactions = 20 -0 1 -8.96e-05 -1 2 4.48e-05 -2 3 -3.52e-08 -3 4 nil -4 0 3.52e-08 -5 2 nil -6 1 nil -7 1 nil -8 0 nil -9 4 nil -10 3 nil -11 3 nil -12 2 nil -sum = nil -growth rate = 0.432 microns per hour -Coverages: -0 c6HH 0.462 -1 c6H* 0.0371 -2 c6*H 0.474 -3 c6** 0.0219 -4 c6HM 0.00175 -5 c6HM* 2.56e-05 -6 c6*M 0.00265 -7 c6B 3.82e-05 diff --git a/test_problems/diamondSurf_dupl/runDiamondDupl.cpp b/test_problems/diamondSurf_dupl/runDiamondDupl.cpp deleted file mode 100644 index a9a43a413..000000000 --- a/test_problems/diamondSurf_dupl/runDiamondDupl.cpp +++ /dev/null @@ -1,233 +0,0 @@ -/** - * @file runDiamond.cpp - * - */ - -// Example -// -// Note that this example needs updating. It works fine, but is -// written in a way that is less than transparent or -// user-friendly. This could be rewritten using class Interface to -// make things simpler. - -#include "cantera/kinetics.h" - -using namespace std; -using namespace Cantera; - -void printDbl(double val) -{ - if (fabs(val) < 5.0E-17) { - cout << " nil"; - } else { - cout << val; - } -} - -int main(int argc, char** argv) -{ - int i, k; - string infile = "diamond.xml"; - - try { - XML_Node* xc = get_XML_File(infile); - cout.precision(3); - - XML_Node* const xg = xc->findNameID("phase", "gas"); - ThermoPhase* gasTP = newPhase(*xg); - int nsp = gasTP->nSpecies(); - cout << "Number of species = " << nsp << endl; - - XML_Node* const xd = xc->findNameID("phase", "diamond"); - ThermoPhase* diamondTP = newPhase(*xd); - int nsp_diamond = diamondTP->nSpecies(); - cout << "Number of species in diamond = " << nsp_diamond << endl; - - - XML_Node* const xs = xc->findNameID("phase", "diamond_100"); - ThermoPhase* diamond100TP = newPhase(*xs); - int nsp_d100 = diamond100TP->nSpecies(); - cout << "Number of species in diamond_100 = " << nsp_d100 << endl; - - vector phaseList { gasTP, diamondTP, diamond100TP }; - InterfaceKinetics* iKin_ptr = new InterfaceKinetics(); - importKinetics(*xs, phaseList, iKin_ptr); - int nr = iKin_ptr->nReactions(); - cout << "Number of reactions = " << nr << endl; - - double x[20]; - for (i = 0; i < 20; i++) { - x[i] = 0.0; - } - x[0] = 0.0010; - x[1] = 0.9888; - x[2] = 0.0002; - x[3] = 0.0100; - double p = 20.0*OneAtm/760.0; - - gasTP->setState_TPX(1200., p, x); - - for (i = 0; i < 20; i++) { - x[i] = 0.0; - } - int i0 = diamond100TP->speciesIndex("c6H*"); - x[i0] = 0.1; - int i1 = diamond100TP->speciesIndex("c6HH"); - x[i1] = 0.9; - diamond100TP->setState_TX(1200., x); - - for (i = 0; i < 20; i++) { - x[i] = 0.0; - } - x[0] = 1.0; - diamondTP->setState_TPX(1200., p, x); - - iKin_ptr->advanceCoverages(100.); - - // Throw some asserts in here to test that they compile - AssertTrace(p == p); - AssertThrow(p == p, "main"); - AssertThrowMsg(i == 20, "main", "are you kidding"); - - double src[20]; - for (i = 0; i < 20; i++) { - src[i] = 0.0; - } - iKin_ptr->getNetProductionRates(src); - double sum = 0.0; - double naH = 0.0; - for (k = 0; k < 13; k++) { - if (k < 4) { - naH = gasTP->nAtoms(k, 0); - } else if (k == 4) { - naH = 0; - } else if (k > 4) { - int itp = k - 5; - naH = diamond100TP->nAtoms(itp, 0); - } - cout << k << " " << naH << " " ; - printDbl(src[k]); - cout << endl; - sum += naH * src[k]; - - } - - cout << "sum = "; - printDbl(sum); - cout << endl; - double mwd = diamondTP->molecularWeight(0); - double dens = diamondTP->density(); - double gr = src[4] * mwd / dens; - gr *= 1.0E6 * 3600.; - cout << "growth rate = " << gr << " microns per hour" << endl; - - - diamond100TP->getMoleFractions(x); - cout << "Coverages:" << endl; - for (k = 0; k < 8; k++) { - cout << k << " " << diamond100TP->speciesName(k) - << " " - << x[k] << endl; - } - - - /*********************************************************************************/ - /* - * OK NOW DUPLICATE EVERYTHING AND RECALCULATE - */ - ThermoPhase* gasTP_dupl = gasTP->duplMyselfAsThermoPhase(); - ThermoPhase* diamondTP_dupl = diamondTP->duplMyselfAsThermoPhase(); - ThermoPhase* diamond100TP_dupl = diamond100TP->duplMyselfAsThermoPhase(); - - vector phaseList_dupl { gasTP_dupl, diamondTP_dupl, - diamond100TP_dupl }; - InterfaceKinetics* iKin_ptr_dupl = new InterfaceKinetics(); - importKinetics(*xs, phaseList_dupl, iKin_ptr_dupl); - int nr_dupl = iKin_ptr_dupl->nReactions(); - cout << "Number of reactions = " << nr_dupl << endl; - - - for (i = 0; i < 20; i++) { - x[i] = 0.0; - } - x[0] = 0.0010; - x[1] = 0.9888; - x[2] = 0.0002; - x[3] = 0.0100; - p = 20.0*OneAtm/760.0; - - gasTP_dupl->setState_TPX(1200., p, x); - - for (i = 0; i < 20; i++) { - x[i] = 0.0; - } - i0 = diamond100TP_dupl->speciesIndex("c6H*"); - x[i0] = 0.1; - i1 = diamond100TP_dupl->speciesIndex("c6HH"); - x[i1] = 0.9; - diamond100TP_dupl->setState_TX(1200., x); - - for (i = 0; i < 20; i++) { - x[i] = 0.0; - } - x[0] = 1.0; - diamondTP_dupl->setState_TPX(1200., p, x); - - iKin_ptr_dupl->advanceCoverages(100.); - - // Throw some asserts in here to test that they compile - AssertTrace(p == p); - AssertThrow(p == p, "main"); - AssertThrowMsg(i == 20, "main", "are you kidding"); - - - for (i = 0; i < 20; i++) { - src[i] = 0.0; - } - iKin_ptr_dupl->getNetProductionRates(src); - sum = 0.0; - naH = 0.0; - for (k = 0; k < 13; k++) { - if (k < 4) { - naH = gasTP_dupl->nAtoms(k, 0); - } else if (k == 4) { - naH = 0; - } else if (k > 4) { - int itp = k - 5; - naH = diamond100TP_dupl->nAtoms(itp, 0); - } - cout << k << " " << naH << " " ; - printDbl(src[k]); - cout << endl; - sum += naH * src[k]; - - } - - cout << "sum = "; - printDbl(sum); - cout << endl; - mwd = diamondTP_dupl->molecularWeight(0); - dens = diamondTP_dupl->density(); - gr = src[4] * mwd / dens; - gr *= 1.0E6 * 3600.; - cout << "growth rate = " << gr << " microns per hour" << endl; - - - diamond100TP_dupl->getMoleFractions(x); - cout << "Coverages:" << endl; - for (k = 0; k < 8; k++) { - cout << k << " " << diamond100TP_dupl->speciesName(k) - << " " - << x[k] << endl; - } - - - - } catch (CanteraError& err) { - std::cout << err.what() << std::endl; - return -1; - } - - return 0; -} -/***********************************************************/