diff --git a/Cantera/src/CVode.cpp b/Cantera/src/CVode.cpp index 1911fc2dc..83f070f8a 100755 --- a/Cantera/src/CVode.cpp +++ b/Cantera/src/CVode.cpp @@ -170,13 +170,13 @@ namespace Cantera { m_neq = func.neq(); m_t0 = t0; - if (m_y) N_VFree(nv(m_y)); // free solution vector if already allocated + if (m_y) { + N_VFree(nv(m_y)); // free solution vector if already allocated + } m_y = reinterpret_cast(N_VNew(m_neq, 0)); // allocate solution vector - // check abs tolerance array size if (m_itol == 1 && m_nabs < m_neq) throw CVodeErr("not enough absolute tolerance values specified."); - func.getInitialConditions(m_t0, m_neq, N_VDATA(nv(m_y))); // set options diff --git a/Cantera/src/Func1.h b/Cantera/src/Func1.h index ee59ffbb4..6325e742c 100644 --- a/Cantera/src/Func1.h +++ b/Cantera/src/Func1.h @@ -34,7 +34,7 @@ namespace Cantera { class Func1 { public: Func1() {} - virtual ~Func1() {cout << "Func1 destructor" << endl;} + virtual ~Func1() {} doublereal operator()(doublereal t) { return eval(t); } virtual doublereal eval(doublereal t) { return 0.0; } protected: diff --git a/Cantera/src/IdealGasPhase.cpp b/Cantera/src/IdealGasPhase.cpp index a6659489d..7b4b5c57d 100644 --- a/Cantera/src/IdealGasPhase.cpp +++ b/Cantera/src/IdealGasPhase.cpp @@ -72,15 +72,10 @@ namespace Cantera { m_pp[k] = -grt[k]; for (int m = 0; m < m_mm; m++) { m_pp[k] += nAtoms(k,m)*lambda_RT[m]; - //cout << "m = " << m << " k = " << k << " " << - // nAtoms(k,m) << " " << lambda_RT[m] << endl; } - //cout << "m_pp = " << m_pp[k] << endl; m_pp[k] = m_p0 * exp(m_pp[k]); - //cout << "after exp, m_pp[k] = " << m_pp[k] << endl; pres += m_pp[k]; } - //cout << "pres = " << pres << endl; // set state setState_PX(pres, m_pp.begin()); } diff --git a/Cantera/src/IdealGasThermo.cpp b/Cantera/src/IdealGasThermo.cpp index 594bb4e54..942f88135 100755 --- a/Cantera/src/IdealGasThermo.cpp +++ b/Cantera/src/IdealGasThermo.cpp @@ -76,8 +76,6 @@ namespace Cantera { m_pp[k] = -grt[k]; for (int m = 0; m < m_mm; m++) { m_pp[k] += phase().nAtoms(k,m)*lambda_RT[m]; - cout << "m = " << m << " k = " << k << " " << - phase().nAtoms(k,m) << " " << lambda_RT[m] << endl; } m_pp[k] = m_p0 * exp(m_pp[k]); pres += m_pp[k]; diff --git a/Cantera/src/ImplicitSurfChem.cpp b/Cantera/src/ImplicitSurfChem.cpp index 0c907e2d8..c7e2e41db 100755 --- a/Cantera/src/ImplicitSurfChem.cpp +++ b/Cantera/src/ImplicitSurfChem.cpp @@ -27,7 +27,9 @@ namespace Cantera { { m_integ = new CVodeInt; m_surfindex = kin.surfacePhaseIndex(); - m_surf = (SurfPhase*)&kin.thermo(m_surfindex); + if (m_surfindex < 0) + throw CanteraError("ImplicitSurfChem","kinetics manager contains no surface phase"); + m_surf = (SurfPhase*)&kin.thermo(m_surfindex);; // use backward differencing, with a full Jacobian computed // numerically, and use a Newton linear iterator diff --git a/Cantera/src/InterfaceKinetics.cpp b/Cantera/src/InterfaceKinetics.cpp index 7b2d1853c..e135fd1ad 100644 --- a/Cantera/src/InterfaceKinetics.cpp +++ b/Cantera/src/InterfaceKinetics.cpp @@ -137,6 +137,24 @@ namespace Cantera { } } + void SurfPhase:: + setCoveragesByName(string cov) { + int kk = nSpecies(); + compositionMap cc; + for (int k = 0; k < kk; k++) { + cc[speciesName(k)] = -1.0; + } + parseCompString(cov, cc); + doublereal c; + vector_fp cv(kk); + for (int k = 0; k < kk; k++) { + c = cc[speciesName(k)]; + if (c > 0.0) cv[k] = c; + } + setCoverages(cv.begin()); + } + + void SurfPhase:: _updateThermo(bool force) const { doublereal tnow = temperature(); @@ -418,6 +436,8 @@ namespace Cantera { if (r.reactionType == ELEMENTARY_RXN) addElementaryReaction(r); + if (r.reactionType == SURFACE_RXN) + addElementaryReaction(r); else if (r.reactionType == GLOBAL_RXN) addGlobalReaction(r); diff --git a/Cantera/src/Kinetics.h b/Cantera/src/Kinetics.h index 1b78e8c3b..1c72ac9b4 100755 --- a/Cantera/src/Kinetics.h +++ b/Cantera/src/Kinetics.h @@ -17,6 +17,7 @@ #include "ctexceptions.h" #include "ThermoPhase.h" +#include "mix_defs.h" namespace Cantera { @@ -51,6 +52,7 @@ namespace Cantera { : m_ii(0), m_index(-1), m_surfphase(-1) { if (thermo) { m_start.push_back(0); + if (thermo->eosType() == cSurf) m_surfphase = nPhases(); m_thermo.push_back(thermo); m_phaseindex[m_thermo.back()->id()] = nPhases(); } @@ -368,6 +370,7 @@ namespace Cantera { else { m_start.push_back(0); } + if (thermo.eosType() == cSurf) m_surfphase = nPhases(); m_thermo.push_back(&thermo); m_phaseindex[m_thermo.back()->id()] = nPhases(); } @@ -474,14 +477,14 @@ namespace Cantera { * must be called after instantiation of the class, but before * any reactions are actually added to the mechanism. */ - virtual void init() {err("init");} + virtual void init() {} /** * Finish adding reactions and prepare for use. This function * must be called after all reactions are entered into the mechanism * and before the mechanism is used to calculate reaction rates. */ - virtual void finalize() {err("finalize");} + virtual void finalize() {} virtual void addReaction(const ReactionData& r) {err("addReaction");} @@ -525,7 +528,6 @@ namespace Cantera { * */ virtual bool ready() const { - err("ready()"); return false; } diff --git a/Cantera/src/KineticsFactory.cpp b/Cantera/src/KineticsFactory.cpp index 60ce78aeb..5b984a2c5 100644 --- a/Cantera/src/KineticsFactory.cpp +++ b/Cantera/src/KineticsFactory.cpp @@ -26,9 +26,9 @@ namespace Cantera { KineticsFactory* KineticsFactory::__factory = 0; - static int ntypes = 3; - static string _types[] = {"GasKinetics", "GRI30", "Interface"}; - static int _itypes[] = {cGasKinetics, cGRI30, cInterfaceKinetics}; + static int ntypes = 4; + static string _types[] = {"none", "GasKinetics", "GRI30", "Interface"}; + static int _itypes[] = {0, cGasKinetics, cGRI30, cInterfaceKinetics}; /** * Return a new kinetics manager that "implements" a reaction @@ -52,6 +52,7 @@ namespace Cantera { * --------- * Pointer to the new kinetics manager. */ + Kinetics* KineticsFactory:: newKinetics(XML_Node& phaseData, vector th) { /* @@ -78,6 +79,10 @@ namespace Cantera { */ Kinetics* k=0; switch (ikin) { + + case 0: + k = new Kinetics; + break; case cGasKinetics: k = new GasKinetics; diff --git a/Cantera/src/Makefile.in b/Cantera/src/Makefile.in index 9a68651e1..91c00ed64 100755 --- a/Cantera/src/Makefile.in +++ b/Cantera/src/Makefile.in @@ -22,7 +22,7 @@ EXT = ../../ext #---------------------- # basic components always needed -BASE = State.o Elements.o Constituents.o stringUtils.o misc.o importCTML.o plots.o \ +BASE = State.o Elements.o Constituents.o stringUtils.o misc.o importCTML.o ct2ctml.o plots.o \ xml.o Phase.o DenseMatrix.o ctml.o funcs.o ctvector.o phasereport.o # thermodynamic properties diff --git a/Cantera/src/MultiDomain.h b/Cantera/src/MultiDomain.h index ec52eea39..0a5aa0d8e 100755 --- a/Cantera/src/MultiDomain.h +++ b/Cantera/src/MultiDomain.h @@ -1,3 +1,4 @@ +deprecated /** * * @file Resid1D.h diff --git a/Cantera/src/PolyThermoMgr.h b/Cantera/src/PolyThermoMgr.h index 66c96e285..25241bc21 100755 --- a/Cantera/src/PolyThermoMgr.h +++ b/Cantera/src/PolyThermoMgr.h @@ -39,7 +39,6 @@ namespace Cantera { +int2str(coeffs.size())); th.setCoefficients(coeffs); if (m_nsp > 0 && refPressure != m_p0) { - cout << refPressure << " " << m_p0 << endl; throw CanteraError("PolyThermoMgr::install", "reference pressure mismatch"); } diff --git a/Cantera/src/SolidCompound.h b/Cantera/src/SolidCompound.h index 82f4b2a89..9354d22b8 100644 --- a/Cantera/src/SolidCompound.h +++ b/Cantera/src/SolidCompound.h @@ -135,8 +135,6 @@ namespace Cantera { virtual void getStandardChemPotentials(doublereal* mu0) const { mu0[0] = gibbs_mole(); - //cout << m_h0_RT[0] << " " << m_s0_R[0] << endl; - //cout << "std chem pot = " << mu0[0] << endl; } /** diff --git a/Cantera/src/SurfPhase.h b/Cantera/src/SurfPhase.h index b0caac6d0..2b36fe030 100644 --- a/Cantera/src/SurfPhase.h +++ b/Cantera/src/SurfPhase.h @@ -52,6 +52,7 @@ namespace Cantera { void setSiteDensity(doublereal n0); void setElectricPotential(doublereal V); void setCoverages(const doublereal* theta); + void setCoveragesByName(string cov); void getCoverages(doublereal* theta) const; protected: diff --git a/Cantera/src/converters/ck2ct.cpp b/Cantera/src/converters/ck2ct.cpp index 3c46ead9f..4d479a511 100644 --- a/Cantera/src/converters/ck2ct.cpp +++ b/Cantera/src/converters/ck2ct.cpp @@ -310,7 +310,7 @@ namespace pip { popError(); doublereal version = 1.0; - cout << "dataset(\"" << idtag << "\")" << endl; + //cout << "dataset(\"" << idtag << "\")" << endl; cout << "\n\n"; writeline(); diff --git a/Cantera/src/converters/ct2ctml.cpp b/Cantera/src/converters/ct2ctml.cpp new file mode 100644 index 000000000..bef3293d0 --- /dev/null +++ b/Cantera/src/converters/ct2ctml.cpp @@ -0,0 +1,26 @@ +#include "ct_defs.h" +#include +#include +#include + +namespace Cantera { +void ct2ctml(char* file) { + ofstream f(".cttmp.py"); + f << "from Cantera import *\n" + << "from Cantera.ctml_writer import *\n" + << "import sys, os, os.path\n" + << "file = " << file << endl + << "base = os.path.basename(file)\n" + << "root, ext = os.path.splitext(base)\n" + << "dataset(root)\n" + << "execfile(file)\n" + << "write()\n"; + f.close(); + string PY_CMD = getenv("PYTHON_CMD"); + if (!PY_CMD) PY_CMD = "python"; + int ierr = system(PY_CMD+" .cttmp.py"); + if (ierr != 0) + throw CanteraError("ct2ctml", "could not convert input file to CTML."); +} + +} diff --git a/Cantera/src/ctml.cpp b/Cantera/src/ctml.cpp index 0c2f595a9..4d9014234 100755 --- a/Cantera/src/ctml.cpp +++ b/Cantera/src/ctml.cpp @@ -243,7 +243,9 @@ namespace ctml { +vmax+".\n"); } } - if (type != "" && units != "") + if (type == "actEnergy" && units != "") + fctr = actEnergyToSI(units); + else if (type != "" && units != "") fctr = toSI(units); return fctr*x; } diff --git a/Cantera/src/ctml.h b/Cantera/src/ctml.h index 4a8f2a161..fcf539923 100755 --- a/Cantera/src/ctml.h +++ b/Cantera/src/ctml.h @@ -89,6 +89,9 @@ namespace ctml { string& type); string getString(XML_Node& parent, string name); + + void get_CTML_Tree(XML_Node*, string file); + void ct2ctml(const char* file); } #endif diff --git a/Cantera/src/flowBoundaries.h b/Cantera/src/flowBoundaries.h index da59dc5d0..037341500 100755 --- a/Cantera/src/flowBoundaries.h +++ b/Cantera/src/flowBoundaries.h @@ -194,15 +194,11 @@ namespace FlowBdry { int k; for (k = 0; k < m_nsp; k++) { r[4+k] = rtau*(m_y[k] - x0[k+4] - flux[k]/m_mdot); - // cout << k << " " << m_y[k] << " " << flux[k] - // << " " << density << " " << x0[0] << " " - // << x0[k+4] << " " << m_mdot << endl; } r[0] = -rtau*(density*x0[0] - m_lr*m_mdot); r[1] = -rtau*(x0[1] - V()); r[2] = -rtau*(x0[2] - T()); // specified T r[3] = -rtau*x0[3]; - //cout << "inlet: r[2], x0[2] = " << r[2] << " " << x0[2] << endl; } }; diff --git a/Cantera/src/global.h b/Cantera/src/global.h index 8dcf909e0..c67c3ddce 100755 --- a/Cantera/src/global.h +++ b/Cantera/src/global.h @@ -46,6 +46,9 @@ namespace Cantera { string canteraRoot(); + void setTmpDir(string tmp); + string tmpDir(); + /** * Write a diagnostic message to an internal buffer. */ @@ -56,6 +59,7 @@ namespace Cantera { void getlog(string& s); void clearlog(); doublereal toSI(string unit); + doublereal actEnergyToSI(string unit); // } diff --git a/Cantera/src/importCTML.cpp b/Cantera/src/importCTML.cpp index 9568e9bbc..a121bd067 100755 --- a/Cantera/src/importCTML.cpp +++ b/Cantera/src/importCTML.cpp @@ -26,6 +26,7 @@ using namespace std; // Cantera includes #include "speciesThermoTypes.h" #include "ThermoPhase.h" +#include "SurfPhase.h" #include "ThermoFactory.h" #include "SpeciesThermoFactory.h" #include "KineticsFactory.h" @@ -55,27 +56,6 @@ namespace Cantera { const doublereal DefaultPref = 1.01325e5; // one atm - /** - * Get an XML tree from a file. If successful, a pointer to the - * document root is returned. If not, a null pointer is returned. - */ - XML_Node* get_XML(string file) { - string inname = findInputFile(file); - if (inname == "") return 0; - ifstream fin(inname.c_str()); - - XML_Node* rootPtr = new XML_Node; - try { - rootPtr->build(fin); - } - catch (...) { - return 0; - } - fin.close(); - return rootPtr; - } - - /** * Install a NASA polynomial thermodynamic property * parameterization for species k. @@ -325,7 +305,7 @@ namespace Cantera { A = getFloat(node, "A", "-"); b = getFloat(node, "b"); - E = getFloat(node, "E", "-"); + E = getFloat(node, "E", "actEnergy"); E /= GasConstant; } @@ -351,7 +331,7 @@ namespace Cantera { doublereal cbar = sqrt(8.0*GasConstant/(Pi*mw)); A = 0.25 * getFloat(node, "A", "-") * cbar * f; b = getFloat(node, "b") + 0.5; - E = getFloat(node, "E", "-"); + E = getFloat(node, "E", "actEnergy"); E /= GasConstant; } @@ -498,6 +478,11 @@ namespace Cantera { rho = getFloat(state, "density", "density"); th->setDensity(rho); } + if (th->eosType() == cSurf && state.hasChild("coverages")) { + comp = getString(state,"coverages"); + SurfPhase* s = (SurfPhase*)th; + s->setCoveragesByName(comp); + } } /** @@ -550,9 +535,10 @@ namespace Cantera { } else if (eos["model"] == "Surface") { if (th->eosType() == cSurf) { - //map d; - //getFloats(eos, d); doublereal n = getFloat(eos, "site_density", "-"); + if (n <= 0.0) + throw CanteraError("importCTML", + "missing or negative site density"); th->setParameters(1, &n); } else { @@ -726,7 +712,6 @@ namespace Cantera { ok = ok && getReagents(r, kin, -1, default_phase, rdata.products, rdata.pstoich, dummy, rule); if (!ok) { - //cout << "skipping " << eqn << endl; return false; } @@ -747,6 +732,9 @@ namespace Cantera { else if (typ == "threeBody") { rdata.reactionType = THREE_BODY_RXN; } + else if (typ == "surface") { + rdata.reactionType = SURFACE_RXN; + } else if (typ != "") throw CanteraError("installReaction", "Unknown reaction type: " + typ); diff --git a/Cantera/src/misc.cpp b/Cantera/src/misc.cpp index 1cd3ccbcb..a1f86dbcd 100755 --- a/Cantera/src/misc.cpp +++ b/Cantera/src/misc.cpp @@ -33,7 +33,7 @@ namespace Cantera { class Application { public: Application() : linelen(0), stop_on_error(false), - write_log_to_cout(true), matlab(false) {} + write_log_to_cout(true), matlab(false), tmp_dir("/tmp") {} virtual ~Application(){} vector inputDirs; vector errorMessage; @@ -45,13 +45,13 @@ namespace Cantera { bool write_log_to_cout; bool matlab; map options; + string tmp_dir; }; /// Returns a pointer to the one and only instance of Application Application* app(); - void setDefaultDirectories(); static Application* __app = 0; @@ -69,6 +69,9 @@ namespace Cantera { return __app; } + void setTmpDir(string tmp) { appinit(); __app->tmp_dir = tmp; } + string tmpDir() { appinit(); return __app->tmp_dir; } + int nErrors() {return __app->errorMessage.size();} void popError() { @@ -82,7 +85,7 @@ namespace Cantera { string lastErrorMessage() { appinit(); if (nErrors() > 0) - return __app->errorMessage.back(); + return "\nProcedure: "+__app->errorRoutine.back()+"\nError: "+__app->errorMessage.back(); else return ""; } @@ -100,7 +103,7 @@ namespace Cantera { f << endl; f << "Procedure: " << __app->errorRoutine[j] << endl; f << "Error: " << __app->errorMessage[j] << endl; - } + } f << endl << endl; __app->errorMessage.clear(); __app->errorRoutine.clear(); @@ -269,12 +272,19 @@ namespace Cantera { void clearlog() { __app->msglog = ""; } + doublereal toSI(string unit) { doublereal f = Unit::units()->toSI(unit); if (f) return f; else return 1.0; } + doublereal actEnergyToSI(string unit) { + doublereal f = Unit::units()->actEnergyToSI(unit); + if (f) return f; + else return 1.0; + } + string canteraRoot() { char* ctroot = 0; diff --git a/Cantera/src/oneD/MultiNewton.cpp b/Cantera/src/oneD/MultiNewton.cpp index c02ae41eb..762a3a3da 100644 --- a/Cantera/src/oneD/MultiNewton.cpp +++ b/Cantera/src/oneD/MultiNewton.cpp @@ -102,12 +102,8 @@ namespace Cantera { f = norm_square(x + r.start(n), step + r.start(n), r.domain(n)); sum += f; - // cout << "n = " << n << " f = " << f << endl; } - //cout << "sum = " << sum << endl; - //cout << "r.size() = " << r.size() << endl; sum /= r.size(); - //cout << "sum = " << sum << " " << sqrt(sum) << endl; return sqrt(sum); } diff --git a/Cantera/src/oneD/StFlow.cpp b/Cantera/src/oneD/StFlow.cpp index ffe227002..37b857426 100644 --- a/Cantera/src/oneD/StFlow.cpp +++ b/Cantera/src/oneD/StFlow.cpp @@ -1114,7 +1114,6 @@ namespace Cantera { } } else { - //cout << "error..." << endl; goto error; } } diff --git a/Cantera/src/oneD/refine.cpp b/Cantera/src/oneD/refine.cpp index ec5ea517e..fa113d5cd 100644 --- a/Cantera/src/oneD/refine.cpp +++ b/Cantera/src/oneD/refine.cpp @@ -88,7 +88,6 @@ namespace Cantera { // } for (int i = 0; i < m_nv; i++) { - cout << i << " " << m_nv << " " << m_active[i] << endl; if (m_active[i]) { name = m_domain->componentName(i); @@ -158,9 +157,6 @@ namespace Cantera { if (r >= -1.0) { m_keep[j+1] = 1; } - //cout << "at point " << j << " slope r = " - // << r << " for " << name << endl - // << " threshold = " << m_thresh << endl; } } diff --git a/Cantera/src/units.h b/Cantera/src/units.h index cd3af54a9..b36766b78 100644 --- a/Cantera/src/units.h +++ b/Cantera/src/units.h @@ -18,6 +18,15 @@ namespace Cantera { __u = 0; } + doublereal actEnergyToSI(string units) { + if (m_act_u.find(units) != m_act_u.end()) { + return m_act_u[units]; + } + else { + return toSI(units); + } + } + doublereal toSI(string units) { if (units == "") return 1.0; doublereal f = 1.0, fctr; @@ -80,6 +89,8 @@ namespace Cantera { static Unit* __u; map m_u; + map m_act_u; + Unit(){ // length @@ -95,6 +106,7 @@ namespace Cantera { m_u["kJ"] = 1.0e3; m_u["cal"] = 4.184; m_u["kcal"] = 4184.0; + m_u["eV"] = 1.602e-19; // quantity m_u["mol"] = 1.0e-3; @@ -120,6 +132,9 @@ namespace Cantera { m_u["min"] = 60.0; m_u["hr"] = 3600.0; m_u["ms"] = 0.001; + + m_act_u["eV"] = m_u["eV"]/m_u["molec"]; + m_act_u["K"] = GasConstant; } }; } diff --git a/data/inputs/air.xml b/data/inputs/air.xml index 7faf17956..1f75c91c1 100644 --- a/data/inputs/air.xml +++ b/data/inputs/air.xml @@ -1,406 +1,339 @@ - - - - - - - 300 - 1 - O:1.0 - - + + O N Ar - - O O2 N NO NO2 N2O N2 AR - - - - + O O2 N NO NO2 N2O N2 AR + + + - - + + - - - L 1/90 - O:1 - 0.000000000E+00 + + + O:1 - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, - -6.128066240E-09, 2.112659710E-12, 2.912225920E+04, - 2.051933460E+00 - + + + 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 - + + + 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, + 1.228336910E-15, 2.921757910E+04, 4.784338640E+00, - + atom - 8.000000000E+01 - 2.750000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 0.000000000E+00 + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 - - - TPIS89 - O:2 - 0.000000000E+00 + + + O:2 - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, - -9.681295090E-09, 3.243728370E-12, -1.063943560E+03, - 3.657675730E+00 - + + + 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 - + + + 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, + -2.167177940E-14, -1.088457720E+03, 5.453231290E+00, - + linear - 1.074000000E+02 - 3.458000000E+00 - 0.000000000E+00 - 1.600000000E+00 - 3.800000000E+00 + 107.400 + 3.460 + 0.000 + 1.600 + 3.800 - - - L 6/88 - N:1 - 0.000000000E+00 + + + N:1 - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 5.610463700E+04, - 4.193908700E+00 - + + + 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 - + + + 2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11, + -2.036098200E-15, 5.613377300E+04, 4.649609600E+00, - + atom - 7.140000000E+01 - 3.298000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 0.000000000E+00 + 71.400 + 3.300 + 0.000 + 0.000 + 0.000 - - - RUS 78 - N:1 O:1 - 0.000000000E+00 + + + O:1 N:1 - - - 4.218476300E+00, -4.638976000E-03, 1.104102200E-05, - -9.336135400E-09, 2.803577000E-12, 9.844623000E+03, - 2.280846400E+00 - + + + 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 - + + + 3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11, + -4.033609900E-15, 9.920974600E+03, 6.369302700E+00, - + linear - 9.753000000E+01 - 3.621000000E+00 - 0.000000000E+00 - 1.760000000E+00 - 4.000000000E+00 + 97.530 + 3.620 + 0.000 + 1.760 + 4.000 - - - L 7/88 - N:1 O:2 - 0.000000000E+00 + + + O:2 N:1 - - - 3.944031200E+00, -1.585429000E-03, 1.665781200E-05, - -2.047542600E-08, 7.835056400E-12, 2.896617900E+03, - 6.311991700E+00 - + + + 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 - + + + 4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10, + -1.051089500E-14, 2.316498300E+03, -1.174169500E-01, - + nonlinear - 2.000000000E+02 - 3.500000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 1.000000000E+00 + 200.000 + 3.500 + 0.000 + 0.000 + 1.000 - - - L 7/88 - N:2 O:1 - 0.000000000E+00 + + + O:1 N:2 - - - 2.257150200E+00, 1.130472800E-02, -1.367131900E-05, - 9.681980600E-09, -2.930718200E-12, 8.741774400E+03, - 1.075799200E+01 - + + + 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 - + + + 4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10, + -9.775230300E-15, 8.073404800E+03, -2.201720700E+00, - + linear - 2.324000000E+02 - 3.828000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 1.000000000E+00 + 232.400 + 3.830 + 0.000 + 0.000 + 1.000 - - - 121286 - N:2 - 0.000000000E+00 + + + N:2 - - - 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, - 5.641515000E-09, -2.444854000E-12, -1.020899900E+03, - 3.950372000E+00 - + + + 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 - + + + 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, + -6.753351000E-15, -9.227977000E+02, 5.980528000E+00, - + linear - 9.753000000E+01 - 3.621000000E+00 - 0.000000000E+00 - 1.760000000E+00 - 4.000000000E+00 + 97.530 + 3.620 + 0.000 + 1.760 + 4.000 - - - 120186 - Ar:1 - 0.000000000E+00 + + + Ar:1 - - - 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, - - - 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 - 1.365000000E+02 - 3.330000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 0.000000000E+00 + 136.500 + 3.330 + 0.000 + 0.000 + 0.000 + - - - - - + + 2 O + M [=] O2 + M - O:2 - O2:1 - 1.200000000E+17 - -1.000000000E+00 - 0.000000000E+00 + 1.200000E+17 + -1 + 0.000000 - - AR:0.83 - + AR:0.83 + O:2 + O2:1 - - + + N + NO [=] N2 + O - N:1 NO:1 - N2:1 O:1 - 2.700000000E+13 - 0.000000000E+00 - 3.550000000E+02 + 2.700000E+13 + 0 + 355.000000 + NO:1 N:1 + N2:1 O:1 - - + + N + O2 [=] NO + O - N:1 O2:1 - NO:1 O:1 - 9.000000000E+09 - 1.000000000E+00 - 6.500000000E+03 + 9.000000E+09 + 1 + 6500.000000 + O2:1 N:1 + O:1 NO:1 - - + + N2O + O [=] N2 + O2 - N2O:1 O:1 - N2:1 O2:1 - 1.400000000E+12 - 0.000000000E+00 - 1.081000000E+04 + 1.400000E+12 + 0 + 10810.000000 + N2O:1 O:1 + N2:1 O2:1 - - + + N2O + O [=] 2 NO - N2O:1 O:1 - NO:2 - 2.900000000E+13 - 0.000000000E+00 - 2.315000000E+04 + 2.900000E+13 + 0 + 23150.000000 + N2O:1 O:1 + NO:2 - - + + N2O (+ M) [=] N2 + O (+ M) - N2O:1 - N2:1 O:1 - 7.910000000E+10 - 0.000000000E+00 - 5.602000000E+04 + 7.910000E+10 + 0 + 56020.000000 - 6.370000000E+14 - 0.000000000E+00 - 5.664000000E+04 + 6.370000E+14 + 0 + 56640.000000 + AR:0.625 - - AR:0.625 - + N2O:1 + N2:1 O:1 - - + + NO + O + M [=] NO2 + M - NO:1 O:1 - NO2:1 - 1.060000000E+20 - -1.410000000E+00 - 0.000000000E+00 + 1.060000E+20 + -1.4099999999999999 + 0.000000 - - AR:0.7 - + AR:0.7 + O:1 NO:1 + NO2:1 - - + + NO2 + O [=] NO + O2 - NO2:1 O:1 - NO:1 O2:1 - 3.900000000E+12 - 0.000000000E+00 - -2.400000000E+02 + 3.900000E+12 + 0 + -240.000000 + O:1 NO2:1 + O2:1 NO:1 - \ No newline at end of file + diff --git a/data/inputs/argon.xml b/data/inputs/argon.xml index 176a77851..ec8d0361e 100644 --- a/data/inputs/argon.xml +++ b/data/inputs/argon.xml @@ -1,61 +1,42 @@ - - - - - - - 300 - 1 - AR:1.0 - - + + Ar - - AR - - - - + AR + + + - - + + - - - 120186 - Ar:1 - 0.000000000E+00 + + + Ar:1 - - - 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, - - - 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 - 1.365000000E+02 - 3.330000000E+00 - 0.000000000E+00 - 0.000000000E+00 - 0.000000000E+00 + 136.500 + 3.330 + 0.000 + 0.000 + 0.000 - - - - \ No newline at end of file + + diff --git a/data/inputs/gri30.xml b/data/inputs/gri30.xml index e22cd3439..4465bfd0a 100755 --- a/data/inputs/gri30.xml +++ b/data/inputs/gri30.xml @@ -1,52 +1,6114 @@ - - - - - - - 300 - 1 - H2:1.0 - - + + O H C N Ar - + H2 H O O2 OH H2O HO2 H2O2 C CH - CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O - CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH - N NH NH2 NH3 NNH NO NO2 N2O HNO CN - HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 - C3H8 CH2CHO CH3CHO - - - - + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO + + + + + - - - 300 - 1 - H2:1.0 - - - O H C N Ar - - H2 H O O2 OH H2O HO2 H2O2 C CH - CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O - CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH - N NH NH2 NH3 NNH NO NO2 N2O HNO CN - HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 - C3H8 CH2CHO CH3CHO - - - - - - + + + H:2 + + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01, + + + + 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00, + + + + linear + 38.000 + 2.920 + 0.000 + 0.790 + 280.000 + + + + + H:1 + + + + 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, + -9.277323320E-22, 2.547365990E+04, -4.466828530E-01, + + + + 2.500000010E+00, 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CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + NCO:1 + CO:1 N:1 + + + + + NCO + NO [=] N2O + CO + + + 1.900000E+17 + -1.52 + 740.000000 + + + NO:1 NCO:1 + CO:1 N2O:1 + + + + + NCO + NO [=] N2 + CO2 + + + 3.800000E+18 + -2 + 800.000000 + + + NO:1 NCO:1 + N2:1 CO2:1 + + + + + HCN + M [=] H + CN + M + + + 1.040000E+29 + -3.2999999999999998 + 126600.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + HCN:1 + H:1 CN:1 + + + + + HCN + O [=] NCO + H + + + 2.030000E+04 + 2.6400000000000001 + 4980.000000 + + + HCN:1 O:1 + H:1 NCO:1 + + + + + HCN + O [=] NH + CO + + + 5.070000E+03 + 2.6400000000000001 + 4980.000000 + + + HCN:1 O:1 + NH:1 CO:1 + + + + + HCN + O [=] CN + OH + + + 3.910000E+09 + 1.5800000000000001 + 26600.000000 + + + HCN:1 O:1 + CN:1 OH:1 + + + + + HCN + OH [=] HOCN + H + + + 1.100000E+06 + 2.0299999999999998 + 13370.000000 + + + HCN:1 OH:1 + HOCN:1 H:1 + + + + + HCN + OH [=] HNCO + H + + + 4.400000E+03 + 2.2599999999999998 + 6400.000000 + + + HCN:1 OH:1 + HNCO:1 H:1 + + + + + HCN + OH [=] NH2 + CO + + + 1.600000E+02 + 2.5600000000000001 + 9000.000000 + + + HCN:1 OH:1 + CO:1 NH2:1 + + + + + H + HCN (+ M) [=] H2CN (+ M) + + + 3.300000E+13 + 0 + 0.000000 + + + 1.400000E+26 + -3.3999999999999999 + 1900.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + + H:1 HCN:1 + H2CN:1 + + + + + H2CN + N [=] N2 + CH2 + + + 6.000000E+13 + 0 + 400.000000 + + + H2CN:1 N:1 + N2:1 CH2:1 + + + + + C + N2 [=] CN + N + + + 6.300000E+13 + 0 + 46020.000000 + + + C:1 N2:1 + CN:1 N:1 + + + + + CH + N2 [=] HCN + N + + + 3.120000E+09 + 0.88 + 20130.000000 + + + N2:1 CH:1 + HCN:1 N:1 + + + + + CH + N2 (+ M) [=] HCNN (+ M) + + + 3.100000E+12 + 0.14999999999999999 + 0.000000 + + + 1.300000E+25 + -3.1600000000000001 + 740.000000 + + AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.667 235 2117 4536 + + N2:1 CH:1 + HCNN:1 + + + + + CH2 + N2 [=] HCN + NH + + + 1.000000E+13 + 0 + 74000.000000 + + + CH2:1 N2:1 + NH:1 HCN:1 + + + + + CH2(S) + N2 [=] NH + HCN + + + 1.000000E+11 + 0 + 65000.000000 + + + CH2(S):1 N2:1 + NH:1 HCN:1 + + + + + C + NO [=] CN + O + + + 1.900000E+13 + 0 + 0.000000 + + + C:1 NO:1 + CN:1 O:1 + + + + + C + NO [=] CO + N + + + 2.900000E+13 + 0 + 0.000000 + + + C:1 NO:1 + CO:1 N:1 + + + + + CH + NO [=] HCN + O + + + 4.100000E+13 + 0 + 0.000000 + + + CH:1 NO:1 + HCN:1 O:1 + + + + + CH + NO [=] H + NCO + + + 1.620000E+13 + 0 + 0.000000 + + + CH:1 NO:1 + H:1 NCO:1 + + + + + CH + NO [=] N + HCO + + + 2.460000E+13 + 0 + 0.000000 + + + CH:1 NO:1 + HCO:1 N:1 + + + + + CH2 + NO [=] H + HNCO + + + 3.100000E+17 + -1.3799999999999999 + 1270.000000 + + + CH2:1 NO:1 + HNCO:1 H:1 + + + + + CH2 + NO [=] OH + HCN + + + 2.900000E+14 + -0.68999999999999995 + 760.000000 + + + CH2:1 NO:1 + HCN:1 OH:1 + + + + + CH2 + NO [=] H + HCNO + + + 3.800000E+13 + -0.35999999999999999 + 580.000000 + + + CH2:1 NO:1 + H:1 HCNO:1 + + + + + CH2(S) + NO [=] H + HNCO + + + 3.100000E+17 + -1.3799999999999999 + 1270.000000 + + + CH2(S):1 NO:1 + HNCO:1 H:1 + + + + + CH2(S) + NO [=] OH + HCN + + + 2.900000E+14 + -0.68999999999999995 + 760.000000 + + + CH2(S):1 NO:1 + HCN:1 OH:1 + + + + + CH2(S) + NO [=] H + HCNO + + + 3.800000E+13 + -0.35999999999999999 + 580.000000 + + + CH2(S):1 NO:1 + H:1 HCNO:1 + + + + + CH3 + NO [=] HCN + H2O + + + 9.600000E+13 + 0 + 28800.000000 + + + CH3:1 NO:1 + H2O:1 HCN:1 + + + + + CH3 + NO [=] H2CN + OH + + + 1.000000E+12 + 0 + 21750.000000 + + + CH3:1 NO:1 + H2CN:1 OH:1 + + + + + HCNN + O [=] CO + H + N2 + + + 2.200000E+13 + 0 + 0.000000 + + + O:1 HCNN:1 + H:1 N2:1 CO:1 + + + + + HCNN + O [=] HCN + NO + + + 2.000000E+12 + 0 + 0.000000 + + + O:1 HCNN:1 + HCN:1 NO:1 + + + + + HCNN + O2 [=] O + HCO + N2 + + + 1.200000E+13 + 0 + 0.000000 + + + O2:1 HCNN:1 + N2:1 HCO:1 O:1 + + + + + HCNN + OH [=] H + HCO + N2 + + + 1.200000E+13 + 0 + 0.000000 + + + OH:1 HCNN:1 + H:1 N2:1 HCO:1 + + + + + HCNN + H [=] CH2 + N2 + + + 1.000000E+14 + 0 + 0.000000 + + + H:1 HCNN:1 + CH2:1 N2:1 + + + + + HNCO + O [=] NH + CO2 + + + 9.800000E+07 + 1.4099999999999999 + 8500.000000 + + + HNCO:1 O:1 + NH:1 CO2:1 + + + + + HNCO + O [=] HNO + CO + + + 1.500000E+08 + 1.5700000000000001 + 44000.000000 + + + HNCO:1 O:1 + CO:1 HNO:1 + + + + + HNCO + O [=] NCO + OH + + + 2.200000E+06 + 2.1099999999999999 + 11400.000000 + + + HNCO:1 O:1 + OH:1 NCO:1 + + + + + HNCO + H [=] NH2 + CO + + + 2.250000E+07 + 1.7 + 3800.000000 + + + HNCO:1 H:1 + CO:1 NH2:1 + + + + + HNCO + H [=] H2 + NCO + + + 1.050000E+05 + 2.5 + 13300.000000 + + + HNCO:1 H:1 + H2:1 NCO:1 + + + + + HNCO + OH [=] NCO + H2O + + + 3.300000E+07 + 1.5 + 3600.000000 + + + HNCO:1 OH:1 + H2O:1 NCO:1 + + + + + HNCO + OH [=] NH2 + CO2 + + + 3.300000E+06 + 1.5 + 3600.000000 + + + HNCO:1 OH:1 + CO2:1 NH2:1 + + + + + HNCO + M [=] NH + CO + M + + + 1.180000E+16 + 0 + 84720.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + HNCO:1 + NH:1 CO:1 + + + + + HCNO + H [=] H + HNCO + + + 2.100000E+15 + -0.68999999999999995 + 2850.000000 + + + H:1 HCNO:1 + HNCO:1 H:1 + + + + + HCNO + H [=] OH + HCN + + + 2.700000E+11 + 0.17999999999999999 + 2120.000000 + + + H:1 HCNO:1 + HCN:1 OH:1 + + + + + HCNO + H [=] NH2 + CO + + + 1.700000E+14 + -0.75 + 2890.000000 + + + H:1 HCNO:1 + CO:1 NH2:1 + + + + + HOCN + H [=] H + HNCO + + + 2.000000E+07 + 2 + 2000.000000 + + + HOCN:1 H:1 + HNCO:1 H:1 + + + + + HCCO + NO [=] HCNO + CO + + + 9.000000E+12 + 0 + 0.000000 + + + HCCO:1 NO:1 + CO:1 HCNO:1 + + + + + CH3 + N [=] H2CN + H + + + 6.100000E+14 + -0.31 + 290.000000 + + + CH3:1 N:1 + H:1 H2CN:1 + + + + + CH3 + N [=] HCN + H2 + + + 3.700000E+12 + 0.14999999999999999 + -90.000000 + + + CH3:1 N:1 + H2:1 HCN:1 + + + + + NH3 + H [=] NH2 + H2 + + + 5.400000E+05 + 2.3999999999999999 + 9915.000000 + + + H:1 NH3:1 + H2:1 NH2:1 + + + + + NH3 + OH [=] NH2 + H2O + + + 5.000000E+07 + 1.6000000000000001 + 955.000000 + + + NH3:1 OH:1 + H2O:1 NH2:1 + + + + + NH3 + O [=] NH2 + OH + + + 9.400000E+06 + 1.9399999999999999 + 6460.000000 + + + O:1 NH3:1 + OH:1 NH2:1 + + + + + NH + CO2 [=] HNO + CO + + + 1.000000E+13 + 0 + 14350.000000 + + + NH:1 CO2:1 + CO:1 HNO:1 + + + + + CN + NO2 [=] NCO + NO + + + 6.160000E+15 + -0.752 + 345.000000 + + + CN:1 NO2:1 + NO:1 NCO:1 + + + + + NCO + NO2 [=] N2O + CO2 + + + 3.250000E+12 + 0 + -705.000000 + + + NO2:1 NCO:1 + CO2:1 N2O:1 + + + + + N + CO2 [=] NO + CO + + + 3.000000E+12 + 0 + 11300.000000 + + + CO2:1 N:1 + CO:1 NO:1 + + + + + O + CH3 =] H + H2 + CO + + + 3.370000E+13 + 0 + 0.000000 + + + CH3:1 O:1 + H2:1 H:1 CO:1 + + + + + O + C2H4 [=] H + CH2CHO + + + 6.700000E+06 + 1.8300000000000001 + 220.000000 + + + C2H4:1 O:1 + H:1 CH2CHO:1 + + + + + O + C2H5 [=] H + CH3CHO + + + 1.096000E+14 + 0 + 0.000000 + + + C2H5:1 O:1 + H:1 CH3CHO:1 + + + + + OH + HO2 [=] O2 + H2O + + + 5.000000E+15 + 0 + 17330.000000 + + + HO2:1 OH:1 + H2O:1 O2:1 + + + + + OH + CH3 =] H2 + CH2O + + + 8.000000E+09 + 0.5 + -1755.000000 + + + CH3:1 OH:1 + H2:1 CH2O:1 + + + + + CH + H2 (+ M) [=] CH3 (+ M) + + + 1.970000E+12 + 0.42999999999999999 + -370.000000 + + + 4.820000E+25 + -2.7999999999999998 + 590.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.578 122 2535 9365 + + H2:1 CH:1 + CH3:1 + + + + + CH2 + O2 =] 2 H + CO2 + + + 5.800000E+12 + 0 + 1500.000000 + + + CH2:1 O2:1 + H:2 CO2:1 + + + + + CH2 + O2 [=] O + CH2O + + + 2.400000E+12 + 0 + 1500.000000 + + + CH2:1 O2:1 + CH2O:1 O:1 + + + + + CH2 + CH2 =] 2 H + C2H2 + + + 2.000000E+14 + 0 + 10989.000000 + + + CH2:2 + H:2 C2H2:1 + + + + + CH2(S) + H2O =] H2 + CH2O + + + 6.820000E+10 + 0.25 + -935.000000 + + + CH2(S):1 H2O:1 + H2:1 CH2O:1 + + + + + C2H3 + O2 [=] O + CH2CHO + + + 3.030000E+11 + 0.28999999999999998 + 11.000000 + + + C2H3:1 O2:1 + CH2CHO:1 O:1 + + + + + C2H3 + O2 [=] HO2 + C2H2 + + + 1.337000E+06 + 1.6100000000000001 + -384.000000 + + + C2H3:1 O2:1 + HO2:1 C2H2:1 + + + + + O + CH3CHO [=] OH + CH2CHO + + + 5.840000E+12 + 0 + 1808.000000 + + + CH3CHO:1 O:1 + CH2CHO:1 OH:1 + + + + + O + CH3CHO =] OH + CH3 + CO + + + 5.840000E+12 + 0 + 1808.000000 + + + CH3CHO:1 O:1 + CH3:1 CO:1 OH:1 + + + + + O2 + CH3CHO =] HO2 + CH3 + CO + + + 3.010000E+13 + 0 + 39150.000000 + + + CH3CHO:1 O2:1 + CO:1 CH3:1 HO2:1 + + + + + H + CH3CHO [=] CH2CHO + H2 + + + 2.050000E+09 + 1.1599999999999999 + 2405.000000 + + + H:1 CH3CHO:1 + H2:1 CH2CHO:1 + + + + + H + CH3CHO =] CH3 + H2 + CO + + + 2.050000E+09 + 1.1599999999999999 + 2405.000000 + + + H:1 CH3CHO:1 + H2:1 CH3:1 CO:1 + + + + + OH + CH3CHO =] CH3 + H2O + CO + + + 2.343000E+10 + 0.72999999999999998 + -1113.000000 + + + CH3CHO:1 OH:1 + H2O:1 CH3:1 CO:1 + + + + + HO2 + CH3CHO =] CH3 + H2O2 + CO + + + 3.010000E+12 + 0 + 11923.000000 + + + CH3CHO:1 HO2:1 + CH3:1 CO:1 H2O2:1 + + + + + CH3 + CH3CHO =] CH3 + CH4 + CO + + + 2.720000E+06 + 1.77 + 5920.000000 + + + CH3CHO:1 CH3:1 + CO:1 CH3:1 CH4:1 + + + + + H + CH2CO (+ M) [=] CH2CHO (+ M) + + + 4.865000E+11 + 0.42199999999999999 + -1755.000000 + + + 1.012000E+42 + -7.6299999999999999 + 3854.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.465 201 1773 5333 + + H:1 CH2CO:1 + CH2CHO:1 + + + + + O + CH2CHO =] H + CH2 + CO2 + + + 1.500000E+14 + 0 + 0.000000 + + + CH2CHO:1 O:1 + H:1 CH2:1 CO2:1 + + + + + O2 + CH2CHO =] OH + CO + CH2O + + + 1.810000E+10 + 0 + 0.000000 + + + CH2CHO:1 O2:1 + CH2O:1 CO:1 OH:1 + + + + + O2 + CH2CHO =] OH + 2 HCO + + + 2.350000E+10 + 0 + 0.000000 + + + CH2CHO:1 O2:1 + HCO:2 OH:1 + + + + + H + CH2CHO [=] CH3 + HCO + + + 2.200000E+13 + 0 + 0.000000 + + + H:1 CH2CHO:1 + CH3:1 HCO:1 + + + + + H + CH2CHO [=] CH2CO + H2 + + + 1.100000E+13 + 0 + 0.000000 + + + H:1 CH2CHO:1 + H2:1 CH2CO:1 + + + + + OH + CH2CHO [=] H2O + CH2CO + + + 1.200000E+13 + 0 + 0.000000 + + + CH2CHO:1 OH:1 + H2O:1 CH2CO:1 + + + + + OH + CH2CHO [=] HCO + CH2OH + + + 3.010000E+13 + 0 + 0.000000 + + + CH2CHO:1 OH:1 + CH2OH:1 HCO:1 + + + + + CH3 + C2H5 (+ M) [=] C3H8 (+ M) + + + 9.430000E+12 + 0 + 0.000000 + + + 2.710000E+74 + -16.82 + 13065.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.1527 291 2742 7748 + + C2H5:1 CH3:1 + C3H8:1 + + + + + O + C3H8 [=] OH + C3H7 + + + 1.930000E+05 + 2.6800000000000002 + 3716.000000 + + + C3H8:1 O:1 + C3H7:1 OH:1 + + + + + H + C3H8 [=] C3H7 + H2 + + + 1.320000E+06 + 2.54 + 6756.000000 + + + H:1 C3H8:1 + H2:1 C3H7:1 + + + + + OH + C3H8 [=] C3H7 + H2O + + + 3.160000E+07 + 1.8 + 934.000000 + + + C3H8:1 OH:1 + C3H7:1 H2O:1 + + + + + C3H7 + H2O2 [=] HO2 + C3H8 + + + 3.780000E+02 + 2.7200000000000002 + 1500.000000 + + + C3H7:1 H2O2:1 + HO2:1 C3H8:1 + + + + + CH3 + C3H8 [=] C3H7 + CH4 + + + 9.030000E-01 + 3.6499999999999999 + 7154.000000 + + + CH3:1 C3H8:1 + C3H7:1 CH4:1 + + + + + CH3 + C2H4 (+ M) [=] C3H7 (+ M) + + + 2.550000E+06 + 1.6000000000000001 + 5700.000000 + + + 3.000000E+63 + -14.6 + 18170.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.1894 277 8748 7891 + + CH3:1 C2H4:1 + C3H7:1 + + + + + O + C3H7 [=] C2H5 + CH2O + + + 9.640000E+13 + 0 + 0.000000 + + + C3H7:1 O:1 + CH2O:1 C2H5:1 + + + + + H + C3H7 (+ M) [=] C3H8 (+ M) + + + 3.613000E+13 + 0 + 0.000000 + + + 4.420000E+61 + -13.545 + 11357.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.315 369 3285 6667 + + H:1 C3H7:1 + C3H8:1 + + + + + H + C3H7 [=] CH3 + C2H5 + + + 4.060000E+06 + 2.1899999999999999 + 890.000000 + + + H:1 C3H7:1 + C2H5:1 CH3:1 + + + + + OH + C3H7 [=] C2H5 + CH2OH + + + 2.410000E+13 + 0 + 0.000000 + + + C3H7:1 OH:1 + CH2OH:1 C2H5:1 + + + + + HO2 + C3H7 [=] O2 + C3H8 + + + 2.550000E+10 + 0.255 + -943.000000 + + + C3H7:1 HO2:1 + O2:1 C3H8:1 + + + + + HO2 + C3H7 =] OH + C2H5 + CH2O + + + 2.410000E+13 + 0 + 0.000000 + + + C3H7:1 HO2:1 + CH2O:1 C2H5:1 OH:1 + + + + + CH3 + C3H7 [=] 2 C2H5 + + + 1.927000E+13 + -0.32000000000000001 + 0.000000 + + + C3H7:1 CH3:1 + C2H5:2 + + diff --git a/data/inputs/mkxml b/data/inputs/mkxml index d1e798139..6c322f104 100755 --- a/data/inputs/mkxml +++ b/data/inputs/mkxml @@ -5,4 +5,5 @@ ../../bin/ck2ctml -i h2o2.inp -o h2o2.xml -id ohmech -tr ../transport/gri30_tran.dat > h2o2.in ../../bin/ck2ctml -i silane.inp -o silane.xml -id silane > silane.in ../../bin/ck2ctml -i argon.inp -o argon.xml -id argon -t gri30.inp -tr ../transport/gri30_tran.dat > argon.in - +rm *.xml +python ./makexml.py diff --git a/data/inputs/silane.xml b/data/inputs/silane.xml index 863f921fb..49d3c6d5b 100644 --- a/data/inputs/silane.xml +++ b/data/inputs/silane.xml @@ -1,602 +1,496 @@ - - - - - 300 - 1 - H2:1.0 - - + + Si H He - + H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6 - H2SISIH2 SI3H8 SI2 SI3 - - - - + H2SISIH2 SI3H8 SI2 SI3 + + + - - + + - - - TPIS78 - H:2 - 0.000000000E+00 + + + H:2 - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, - 2.015720940E-08, -7.376117610E-12, -9.179351730E+02, - 6.830102380E-01 - + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01, - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, - -1.795663940E-10, 2.002553760E-14, -9.501589220E+02, - -3.205023310E+00 - + + + 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00, - - - L 7/88 - H:1 - 0.000000000E+00 + + + H:1 - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, - 2.300816320E-18, -9.277323320E-22, 2.547365990E+04, - -4.466828530E-01 - + + + 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 - + + + 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, + 4.981973570E-22, 2.547365990E+04, -4.466829140E-01, - - - 120186 - He:1 - 0.000000000E+00 + + + He:1 - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, - 9.153488000E-01 - + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 9.153488000E-01, - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, -7.453750000E+02, - 9.153489000E-01 - + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 9.153489000E-01, - - - 90784 - Si:1 H:4 - 0.000000000E+00 + + + H:4 Si:1 - - - 1.451640400E+00, 1.398736300E-02, -4.234563900E-06, - -2.360614200E-09, 1.371208900E-12, 3.113410500E+03, - 1.232185500E+01 - + + + 1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09, + 1.371208900E-12, 3.113410500E+03, 1.232185500E+01, - - - 7.935938000E-01, 1.767189900E-02, -1.139800900E-05, - 3.599260400E-09, -4.524157100E-13, 3.198212700E+03, - 1.524225700E+01 - + + + 7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09, + -4.524157100E-13, 3.198212700E+03, 1.524225700E+01, - - - J 3/67 - Si:1 - 0.000000000E+00 + + + Si:1 - - - 3.179353700E+00, -2.764699200E-03, 4.478403800E-06, - -3.283317700E-09, 9.121363100E-13, 5.333903200E+04, - 2.727320400E+00 - + + + 3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09, + 9.121363100E-13, 5.333903200E+04, 2.727320400E+00, - - - 2.650601400E+00, -3.576385200E-04, 2.959229300E-07, - -7.280482900E-11, 5.796332900E-15, 5.343705400E+04, - 5.220405700E+00 - + + + 2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11, + 5.796332900E-15, 5.343705400E+04, 5.220405700E+00, - - - 121986 - Si:1 H:1 - 0.000000000E+00 + + + H:1 Si:1 - - - 3.836010000E+00, -2.702657000E-03, 6.849070000E-06, - -5.424184000E-09, 1.472131000E-12, 4.507593000E+04, - 9.350778000E-01 - + + + 3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09, + 1.472131000E-12, 4.507593000E+04, 9.350778000E-01, - - - 3.110430000E+00, 1.094946000E-03, 2.898629000E-08, - -2.745104000E-10, 7.051799000E-14, 4.516898000E+04, - 4.193487000E+00 - + + + 3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10, + 7.051799000E-14, 4.516898000E+04, 4.193487000E+00, - - - 42489 - Si:1 H:2 - 0.000000000E+00 + + + H:2 Si:1 - - - 3.475092000E+00, 2.139338000E-03, 7.672306000E-07, - 5.217668000E-10, -9.898824000E-13, 3.147397000E+04, - 4.436585000E+00 - + + + 3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10, + -9.898824000E-13, 3.147397000E+04, 4.436585000E+00, - - - 4.142390000E+00, 2.150191000E-03, -2.190730000E-07, - -2.073725000E-10, 4.741018000E-14, 3.110484000E+04, - 2.930745000E-01 - + + + 4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10, + 4.741018000E-14, 3.110484000E+04, 2.930745000E-01, - - - 42489 - Si:1 H:3 - 0.000000000E+00 + + + H:3 Si:1 - - - 2.946733000E+00, 6.466764000E-03, 5.991653000E-07, - -2.218413000E-09, 3.052670000E-13, 2.270173000E+04, - 7.347948000E+00 - + + + 2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09, + 3.052670000E-13, 2.270173000E+04, 7.347948000E+00, - - - 5.015906000E+00, 3.732750000E-03, -3.609053000E-07, - -3.729193000E-10, 8.468490000E-14, 2.190233000E+04, - -4.291368000E+00 - + + + 5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10, + 8.468490000E-14, 2.190233000E+04, -4.291368000E+00, - - - 111191 - H:4 Si:2 - 0.000000000E+00 + + + H:4 Si:2 - - - 3.698707000E+00, 1.870180000E-02, -1.430704000E-05, - 6.005836000E-09, -1.116293000E-12, 3.590825000E+04, - 8.825191000E+00 - + + + 3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09, + -1.116293000E-12, 3.590825000E+04, 8.825191000E+00, - - - 1.127202000E+01, 2.538145000E-03, -2.998472000E-07, - -9.465367000E-11, 1.855053000E-14, 3.297169000E+04, - -3.264598000E+01 - + + + 1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11, + 1.855053000E-14, 3.297169000E+04, -3.264598000E+01, - - - 90784 - Si:2 H:6 - 0.000000000E+00 + + + H:6 Si:2 - - - 6.734798300E-01, 4.093153100E-02, -4.484125500E-05, - 2.995223200E-08, -8.901085400E-12, 7.932787500E+03, - 1.862740300E+01 - + + + 6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08, + -8.901085400E-12, 7.932787500E+03, 1.862740300E+01, - - - 3.407493600E+00, 2.720647900E-02, -1.771320400E-05, - 5.639117700E-09, -7.137868200E-13, 7.532184200E+03, - 6.132175400E+00 - + + + 3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09, + -7.137868200E-13, 7.532184200E+03, 6.132175400E+00, - - - 42489 - Si:2 H:4 - 0.000000000E+00 + + + H:4 Si:2 - - - 5.133186000E+00, 1.252855000E-02, -4.620421000E-07, - -6.606075000E-09, 2.864345000E-12, 2.956915000E+04, - 7.605133000E-01 - + + + 5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09, + 2.864345000E-12, 2.956915000E+04, 7.605133000E-01, - - - 8.986817000E+00, 5.405047000E-03, -5.214022000E-07, - -5.313742000E-10, 1.188727000E-13, 2.832748000E+04, - -2.004478000E+01 - + + + 8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10, + 1.188727000E-13, 2.832748000E+04, -2.004478000E+01, - - - 90784 - Si:3 H:8 - 0.000000000E+00 + + + H:8 Si:3 - - - 7.719684600E-01, 6.344274000E-02, -7.672610900E-05, - 5.454371500E-08, -1.661172900E-11, 1.207126300E+04, - 2.153250700E+01 - + + + 7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08, + -1.661172900E-11, 1.207126300E+04, 2.153250700E+01, - - - 6.093334100E+00, 3.658011200E-02, -2.389236100E-05, - 7.627193200E-09, -9.676938400E-13, 1.129720500E+04, - -2.747565400E+00 - + + + 6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09, + -9.676938400E-13, 1.129720500E+04, -2.747565400E+00, - - - 90784 - Si:2 - 0.000000000E+00 + + + Si:2 - - - 2.967197600E+00, 6.311955800E-03, -1.097079000E-05, - 8.927868000E-09, -2.787368900E-12, 6.987073800E+04, - 9.278950300E+00 - + + + 2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09, + -2.787368900E-12, 6.987073800E+04, 9.278950300E+00, - - - 4.144677900E+00, 6.523467700E-04, -5.010852000E-07, - 1.806284300E-10, -2.516111100E-14, 6.969470700E+04, - 3.862736600E+00 - + + + 4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10, + -2.516111100E-14, 6.969470700E+04, 3.862736600E+00, - - - J 3/67 - Si:3 - 0.000000000E+00 + + + Si:3 - - - 4.597912900E+00, 1.071527400E-02, -1.610042200E-05, - 1.096920700E-08, -2.783287500E-12, 7.476632400E+04, - 3.442167100E+00 - + + + 4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08, + -2.783287500E-12, 7.476632400E+04, 3.442167100E+00, - - - 7.421336000E+00, -1.170994800E-04, 8.982077500E-08, - 7.193596400E-12, -2.567083700E-15, 7.414669900E+04, - -1.036527400E+01 - + + + 7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12, + -2.567083700E-15, 7.414669900E+04, -1.036527400E+01, + - - - - - + + SIH4 + H [=] SIH3 + H2 - SIH4:1 H:1 - SIH3:1 H2:1 - 7.800000000E+14 - 0.000000000E+00 - 2.260000000E+03 + 7.800000E+14 + 0 + 2260.000000 + SIH4:1 H:1 + H2:1 SIH3:1 - - + + SIH4 + M [=] SIH3 + H + M - SIH4:1 - SIH3:1 H:1 - 3.910000000E+15 - 0.000000000E+00 - 8.935600000E+04 + 3.910000E+15 + 0 + 89356.000000 + SIH4:1 + H:1 SIH3:1 - - + + SIH3 + H [=] SIH2 + H2 - SIH3:1 H:1 - SIH2:1 H2:1 - 7.800000000E+14 - 0.000000000E+00 - 2.260000000E+03 + 7.800000E+14 + 0 + 2260.000000 + H:1 SIH3:1 + H2:1 SIH2:1 - - + + SI + SI + M [=] SI2 + M - SI:1 SI:1 - SI2:1 - 2.470000000E+16 - 0.000000000E+00 - 1.178000000E+03 + 2.470000E+16 + 0 + 1178.000000 + SI:2 + SI2:1 - - + + SIH4 + SIH2 [=] H3SISIH + H2 - SIH4:1 SIH2:1 - H3SISIH:1 H2:1 - 1.300000000E+13 - 0.000000000E+00 - 0.000000000E+00 + 1.300000E+13 + 0 + 0.000000 + SIH4:1 SIH2:1 + H2:1 H3SISIH:1 - - + + SIH + H2 [=] SIH2 + H - SIH:1 H2:1 - SIH2:1 H:1 - 4.800000000E+14 - 0.000000000E+00 - 2.364000000E+01 + 4.800000E+14 + 0 + 23.640000 + H2:1 SIH:1 + H:1 SIH2:1 - - + + SIH + SIH4 [=] H3SISIH + H - SIH:1 SIH4:1 - H3SISIH:1 H:1 - 1.600000000E+14 - 0.000000000E+00 - 0.000000000E+00 + 1.600000E+14 + 0 + 0.000000 + SIH4:1 SIH:1 + H:1 H3SISIH:1 - - + + SI + H2 [=] SIH + H - SI:1 H2:1 - SIH:1 H:1 - 1.500000000E+15 - 0.000000000E+00 - 3.180000000E+01 + 1.500000E+15 + 0 + 31.800000 + H2:1 SI:1 + H:1 SIH:1 - - + + SIH4 (+ M) [=] SIH2 + H2 (+ M) - SIH4:1 - SIH2:1 H2:1 - 3.119000000E+09 - 1.669000000E+00 - 5.471000000E+04 + 3.119000E+09 + 1.669 + 54710.000000 - 5.214000000E+29 - -3.545000000E+00 - 5.755000000E+04 + 5.214000E+29 + -3.5449999999999999 + 57550.000000 - -0.4984 888.3 209.4 2760 - - SI2H6:4 SIH4:4 - + SI2H6:4 SIH4:4 + -0.4984 888.3 209.4 2760 + SIH4:1 + H2:1 SIH2:1 - - + + H3SISIH (+ M) [=] H2SISIH2 (+ M) - H3SISIH:1 - H2SISIH2:1 - 2.540000000E+13 - -2.239000000E-01 - 5.381000000E+03 + 2.540000E+13 + -0.22389999999999999 + 5381.000000 - 1.099000000E+33 - -5.765000000E+00 - 9.152000000E+03 + 1.099000E+33 + -5.7649999999999997 + 9152.000000 - -0.4202 214.5 103 136.3 - - SI2H6:4 SIH4:4 - + SI2H6:4 SIH4:4 + -0.4202 214.5 103 136.3 + H3SISIH:1 + H2SISIH2:1 - - + + SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M) - SI3H8:1 - SIH4:1 H3SISIH:1 - 3.730000000E+12 - 9.920000000E-01 - 5.085000000E+04 + 3.730000E+12 + 0.99199999999999999 + 50850.000000 - 4.360000000E+76 - -1.726000000E+01 - 5.930300000E+04 + 4.360000E+76 + -17.260000000000002 + 59303.000000 - 0.4157 365.3 3102 9.724 - - SI2H6:4 SIH4:4 - + SI2H6:4 SIH4:4 + 0.4157 365.3 3102 9.724 + SI3H8:1 + SIH4:1 H3SISIH:1 - - + + SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M) - SI3H8:1 - SIH2:1 SI2H6:1 - 6.970000000E+12 - 9.691000000E-01 - 5.267700000E+04 + 6.970000E+12 + 0.96909999999999996 + 52677.000000 - 1.730000000E+69 - -1.507000000E+01 - 6.049100000E+04 + 1.730000E+69 + -15.07 + 60491.000000 - -3.47e-05 442 2412 128.3 - - SI2H6:4 SIH4:4 - + SI2H6:4 SIH4:4 + -3.47e-05 442 2412 128.3 + SI3H8:1 + SI2H6:1 SIH2:1 - - + + SI2H6 (+ M) [=] H2 + H3SISIH (+ M) - SI2H6:1 - H2:1 H3SISIH:1 - 9.086000000E+09 - 1.834000000E+00 - 5.419700000E+04 + 9.086000E+09 + 1.8340000000000001 + 54197.000000 - 1.945000000E+44 - -7.772000000E+00 - 5.902300000E+04 + 1.945000E+44 + -7.7720000000000002 + 59023.000000 - -0.1224 793.3 2400 11.39 - - SI2H6:4 SIH4:4 - + SI2H6:4 SIH4:4 + -0.1224 793.3 2400 11.39 + SI2H6:1 + H2:1 H3SISIH:1 - - + + SI2H6 (+ M) [=] SIH4 + SIH2 (+ M) - SI2H6:1 - SIH4:1 SIH2:1 - 1.810000000E+10 - 1.747000000E+00 - 5.020300000E+04 + 1.810000E+10 + 1.7470000000000001 + 50203.000000 - 5.090000000E+53 - -1.037000000E+01 - 5.603400000E+04 + 5.090000E+53 + -10.369999999999999 + 56034.000000 - 4.375e-05 438.5 2726 438.2 - - SI2H6:4 SIH4:4 - + SI2H6:4 SIH4:4 + 4.375e-05 438.5 2726 438.2 + SI2H6:1 + SIH4:1 SIH2:1 - \ No newline at end of file + diff --git a/include/IdealGasMix.h b/include/IdealGasMix.h index d0b81fbcf..949a8bf5b 100644 --- a/include/IdealGasMix.h +++ b/include/IdealGasMix.h @@ -14,15 +14,16 @@ namespace Cantera { { public: IdealGasMix(string infile, string id="") : m_ok(false), m_r(0) { - string path = findInputFile(infile); - ifstream fin(path.c_str()); - if (!fin) { - throw CanteraError("IdealGasMix","could not open " - +path+" for reading."); - } - m_r = new XML_Node("-"); - m_r->build(fin); + //string path = findInputFile(infile); + // ifstream fin(path.c_str()); + // if (!fin) { + // throw CanteraError("IdealGasMix","could not open " + // +path+" for reading."); + // } + + m_r = new XML_Node("-"); + get_CTML_Tree(m_r, infile); // build(fin); m_ok = buildSolutionFromXML(*m_r, id, "phase", this, this); if (!m_ok) throw CanteraError("IdealGasMix", "buildSolutionFromXML returned false");