print thermo data and reaction data to stdout
This commit is contained in:
Yeongdo Park
parent
8e31407c61
commit
3185825983
2 changed files with 249 additions and 215 deletions
377
ct2foam.C
377
ct2foam.C
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@ -34,6 +34,8 @@ Description
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#include <cantera/transport.h>
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#include <cantera/IdealGasMix.h>
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#include "ofFormats.h"
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#include "fvCFD.H"
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#include "psiReactionThermo.H"
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#include "psiChemistryModel.H"
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@ -45,16 +47,16 @@ Description
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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const scalar relTol = 10.0 / 100.;
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inline scalar relError (scalar x, scalar x0)
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std::string stringNASACoefs (doublereal *coef)
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{
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return (x - x0) / x0;
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}
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std::string arr;
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inline bool exceedTolerence (scalar rError)
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{
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return rError > relTol || rError < -relTol;
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for (label j = 0; j < 7; j++)
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{
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arr += fmt::format(" {:15.10E} ", coef[j]);
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}
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return arr;
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}
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int main(int argc, char *argv[])
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@ -66,265 +68,210 @@ int main(int argc, char *argv[])
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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Info<< "\nCreate Cantera object\n" << endl;
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Cantera::IdealGasMix gas_ ("gri30.cti", "gri30_mix");
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Cantera::Transport *tr_ = Cantera::newTransportMgr("Mix", &gas_);
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label nCanteraSp_ = gas_.nSpecies();
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int nsp = gas_.nSpecies();
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int type;
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doublereal c[15];
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doublereal minTemp, maxTemp, refPressure;
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Cantera::MultiSpeciesThermo& sp = gas_.speciesThermo();
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int n, j;
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// these constants define the location of coefficient "a6" in the
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// cofficient array c. The c array contains Tmid in the first
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// location, followed by the 7 low-temperature coefficients, then
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// the seven high-temperature ones.
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for (n = 0; n < nsp; n++)
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for (size_t n = 0; n < gas_.nSpecies(); n++)
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{
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Cantera::writelog("\n\n {} (original):", gas_.speciesName(n));
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int type;
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doublereal c[15];
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doublereal minTemp, maxTemp, refPressure;
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// get the NASA coefficients in array c
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sp.reportParams(n, type, c, minTemp, maxTemp, refPressure);
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gas_.speciesThermo().reportParams(n, type, c, minTemp, maxTemp, refPressure);
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// print the unmodified NASA coefficients
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Cantera::writelog("\n ");
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for (j = 1; j < 8; j++) {
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Cantera::writelog(" A{} ", j);
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}
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Cantera::writelog("\n low:");
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for (j = 1; j < 8; j++) {
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Cantera::writelog(" {:10.4E} ", c[j]);
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}
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Cantera::writelog("\n high:");
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for (j = 8; j < 15; j++) {
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Cantera::writelog(" {:10.4E} ", c[j]);
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}
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Cantera::writelog("\n ");
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// print the modified NASA coefficients
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Cantera::writelog("\n\n {} (modified):", gas_.speciesName(n).c_str());
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Cantera::writelog("\n ");
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for (j = 1; j < 8; j++) {
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Cantera::writelog(" A{} ", j);
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}
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Cantera::writelog("\n low:");
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for (j = 1; j < 8; j++) {
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Cantera::writelog(" {:10.4E} ", c[j]);
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}
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Cantera::writelog("\n high:");
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for (j = 8; j < 15; j++) {
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Cantera::writelog(" {:10.4E} ", c[j]);
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}
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Cantera::writelog("\n");
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Cantera::writelog(
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fmt::format(
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thermoFormat,
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gas_.speciesName(n),
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gas_.molecularWeight(n),
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gas_.charge(n),
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minTemp,
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maxTemp,
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c[0],
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stringNASACoefs(&c[1]),
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stringNASACoefs(&c[8])
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)
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);
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}
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label nrxn = gas_.nReactions();
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// Write species name list
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Cantera::writelog("species\n");
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Cantera::writelog("{}\n", gas_.nSpecies());
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Cantera::writelog("(\n");
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for (size_t n = 0; n < gas_.nSpecies(); n++)
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{
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Cantera::writelog("{}\n", gas_.speciesName(n));
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}
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Cantera::writelog(")\n");
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Cantera::writelog(";\n\n");
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for (label k = 0; k < nrxn; k++)
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// Write reaction list
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Cantera::writelog( "reactions\n{\n");
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for (size_t k = 0; k < gas_.nReactions(); k++)
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{
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std::shared_ptr<Cantera::Reaction> r(gas_.reaction(k));
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std::string irn( r->reversible ? "reversible" : "irreversible" );
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std::string rate("Arrhenius");
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std::string rxn("Reaction");
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std::string ffn;
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double c[5] = {0};
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// reaction name
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Cantera::writelog( fmt::format( " un-named-reaction-{}\n", k));
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Cantera::writelog( " {\n" );
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switch (gas_.reactionType(k))
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{
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case Cantera::ELEMENTARY_RXN:
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Info << "ELEMENTARY_RXN" << endl;
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Info << std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.preExponentialFactor() << tab
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<< std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.temperatureExponent() << tab
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<< std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.activationEnergy_R() << endl;
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Cantera::writelog( fmt::format( rxnTypeFormat, irn + rate + rxn));
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Cantera::writelog( fmt::format( rxnEqnFormat,
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r->Reaction::reactantString() + " = " + r->Reaction::productString()));
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Cantera::writelog(
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fmt::format(
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arrheniusFormat,
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std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.preExponentialFactor(),
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std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.temperatureExponent(),
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std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.activationEnergy_R()
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)
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);
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break;
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case Cantera::THREE_BODY_RXN:
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Info << "THREE_BODY_RXN" << endl;
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Info << std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.preExponentialFactor() << tab
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<< std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.temperatureExponent() << tab
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<< std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.activationEnergy_R() << endl;
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rate = "thirdBody" + rate;
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for (label l = 0; l < nsp; l++)
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Cantera::writelog( fmt::format( rxnTypeFormat, irn + rate + rxn));
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Cantera::writelog( fmt::format( rxnEqnFormat,
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r->Reaction::reactantString() + " = " + r->Reaction::productString()));
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Cantera::writelog(
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fmt::format(
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arrheniusFormat,
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std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.preExponentialFactor(),
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std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.temperatureExponent(),
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std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.activationEnergy_R()
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)
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);
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Cantera::writelog(" coeffs \n");
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Cantera::writelog(fmt::format("{}\n(\n", gas_.nSpecies()));
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for (size_t l = 0; l < gas_.nSpecies(); l++)
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{
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Info << gas_.speciesName(l) << tab
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<< std::dynamic_pointer_cast<Cantera::ThreeBodyReaction>(r)->third_body.efficiency(gas_.speciesName(l)) << endl;
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Cantera::writelog(
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fmt::format(
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"({} {})\n",
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gas_.speciesName(l),
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std::dynamic_pointer_cast<Cantera::ThreeBodyReaction>(r)->third_body.efficiency(gas_.speciesName(l))
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)
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);
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}
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Cantera::writelog(")\n;\n");
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break;
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case Cantera::FALLOFF_RXN:
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Info << "FALLOFF_RXN" << endl;
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case Cantera::CHEMACT_RXN:
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Info << std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.preExponentialFactor() << tab;
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Info << std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.temperatureExponent() << tab;
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Info << std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.activationEnergy_R() << endl;
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rxn = (r->reaction_type == Cantera::FALLOFF_RXN ? "FallOff" : "ChemicallyActivated") + rxn;
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Info << std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->high_rate.preExponentialFactor() << tab;
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Info << std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->high_rate.temperatureExponent() << tab;
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Info << std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->high_rate.activationEnergy_R() << endl;
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switch (std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->falloff->getType())
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{
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case Cantera::SIMPLE_FALLOFF:
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rxn = "Lindemann" + rxn;
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ffn = lindemannFormat;
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break;
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Info << std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->falloff->getType() << tab
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<< std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->falloff->nParameters() << endl;
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case Cantera::TROE_FALLOFF:
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rxn = "Troe" + rxn;
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->falloff->getParameters(c);
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ffn = fmt::format(troeFormat, c[0], c[1], c[2], c[3]);
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break;
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case Cantera::SRI_FALLOFF:
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rxn = "SRI" + rxn;
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->falloff->getParameters(c);
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ffn = fmt::format(sriFormat, c[0], c[1], c[2], c[3], c[4]);
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break;
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}
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Cantera::writelog( fmt::format( rxnTypeFormat, irn + rate + rxn));
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Cantera::writelog( fmt::format( rxnEqnFormat,
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r->Reaction::reactantString() + " = " + r->Reaction::productString()));
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Cantera::writelog(
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fmt::format(
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falloffFormat,
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.preExponentialFactor(),
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.temperatureExponent(),
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.activationEnergy_R(),
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->high_rate.preExponentialFactor(),
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->high_rate.temperatureExponent(),
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->high_rate.activationEnergy_R()
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)
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);
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Cantera::writelog( ffn );
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Cantera::writelog( std::string() +
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" thirdBodyEfficiencies\n" +
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" {\n" +
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" coeffs \n"
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);
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Cantera::writelog(fmt::format("{}\n(\n", gas_.nSpecies()));
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for (size_t l = 0; l < gas_.nSpecies(); l++)
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{
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Cantera::writelog(
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fmt::format(
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"({} {})\n",
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gas_.speciesName(l),
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std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->third_body.efficiency(gas_.speciesName(l))
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)
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);
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}
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Cantera::writelog(")\n;\n");
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Cantera::writelog(" }\n");
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break;
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case Cantera::PLOG_RXN:
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Info << "PLOG_RXN" << endl;
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break;
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case Cantera::CHEBYSHEV_RXN:
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Info << "CHEBYSHEV_RXN" << endl;
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break;
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case Cantera::CHEMACT_RXN:
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Info << "CHEMACT_RXN" << endl;
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break;
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default:
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break;
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}
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Info << gas_.reactionString(k) << endl;
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Cantera::writelog( " }\n" );
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}
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Cantera::writelog( "}\n");
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/*
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Info<< "\nCreate temperature space\n" << endl;
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scalar Tl = 300;
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scalar Tu = 3000;
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scalarField T(100, 0.0);
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forAll (T, i)
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{
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T[i] = i * (Tu - Tl) / scalar(T.size()) + Tl;
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}
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// initialize composition array
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scalarField XY(nCanteraSp_, 0.0);
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forAll(thermo.composition().species(), i)
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{
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XY[i] = Y[i][0];
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}
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Info<< "\nTemperature Loop\n" << endl;
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label errorCount = 0;
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label testCount = 0;
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forAll(T, i)
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{
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// OpenFOAM diffusivity model
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scalar h0 = 0.0;
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forAll(Y, k)
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{
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h0 += XY[k]*specieData[k].Hs(p[0], T[i]);
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}
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thermo.he() = dimensionedScalar("h", dimEnergy/dimMass, h0);
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thermo.correct();
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diff.correct();
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// Cantera gas transport
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gas_.setState_TPY(T[i], p[0], XY.data());
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scalarField Dc (composition.species().size(), 0.0);
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scalarField Dij (composition.species().size()*composition.species().size(), 0.0);
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const scalar relTol = 1.0e-15;
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// check for singular case (Xi = 1)
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label idxFracOne = -1;
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scalar sumX = sum(XY);
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forAll (XY, k)
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{
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if ((sumX-XY[k])/sumX < relTol)
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{
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idxFracOne = k;
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break;
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}
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}
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if (idxFracOne < 0)
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{
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tr_->getMixDiffCoeffsMass(Dc.data());
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}
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else
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{
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tr_->getBinaryDiffCoeffs(nCanteraSp_, Dij.data());
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forAll(Dc, k)
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{
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Dc[k] = Dij[nCanteraSp_*idxFracOne+k];
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}
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}
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forAll(thermo.composition().species(), k)
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{
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if (exceedTolerence(relError(diff.D(k)[0], Dc[k])))
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{
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Info << thermo.composition().species()[k] << ", T = " << T[i]
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<< " relative error = " << (100. * relError(diff.D(k)[0], Dc[k])) << " %" << endl;
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errorCount++;
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}
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testCount++;
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post<< thermo.T()[0] << token::TAB
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<< thermo.composition().species()[k] << token::TAB
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<< diff.D(k)[0] << token::TAB
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<< Dc[k] << token::TAB
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<< 100*(relError(diff.D(k)[0], Dc[k])) << endl;
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}
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if (exceedTolerence(relError(diff.mu()[0], tr_->viscosity())))
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{
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Info << "mu, T = " << T[i] << " relative error = " << (100. * relError(diff.mu()[0], tr_->viscosity())) << " %"<< endl;
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errorCount++;
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}
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testCount++;
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post<< thermo.T()[0] << token::TAB
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<< "mu" << token::TAB
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<< diff.mu()[0] << token::TAB
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<< tr_->viscosity() << token::TAB
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<< 100*(relError(diff.mu()[0], tr_->viscosity())) << endl;
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if (exceedTolerence(relError(diff.k()[0], tr_->thermalConductivity())))
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{
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Info << "k, T = " << T[i] << " relative error = " << (100. * relError(diff.k()[0], tr_->thermalConductivity())) << " %"<< endl;
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errorCount++;
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}
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testCount++;
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post<< thermo.T()[0] << token::TAB
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<< "k" << token::TAB
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<< diff.k()[0] << token::TAB
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<< tr_->thermalConductivity() << token::TAB
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<< 100*(relError(diff.k()[0], tr_->thermalConductivity())) << endl;
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}
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Info << errorCount << " / " << testCount << " End" << nl << endl;
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if (errorCount == 0)
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{
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return 0;
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}
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else
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{
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return -1;
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}
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*/
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return 0;
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}
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87
ofFormats.h
Normal file
87
ofFormats.h
Normal file
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@ -0,0 +1,87 @@
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#ifndef OF_FORMATS_H
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#define OF_FORMATS_H
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#include <string>
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std::string thermoFormat = std::string() +
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"{}\n" + // 0 name
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"{{\n" +
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" specie\n" +
|
||||
" {{\n" +
|
||||
" nMoles 1;\n" +
|
||||
" molWeight {};\n" + // 1 molecular weight
|
||||
" nCharges {};\n" + // 2 number of elementary charges
|
||||
" }}\n" +
|
||||
" thermodynamics\n" +
|
||||
" {{\n" +
|
||||
" Tlow {};\n" + // 3 Cp fit low temperature end
|
||||
" Thigh {};\n" + // 4 Cp fit high temperature end
|
||||
" Tcommon {};\n" + // 5 Cp fit intermediate temperature
|
||||
" highCpCoeffs ( {} );\n" + // 6 Cp fit coefficients in high temperature range
|
||||
" lowCpCoeffs ( {} );\n" + // 7 Cp fit coefficients in low temperature range
|
||||
" }}\n" +
|
||||
" transport\n" +
|
||||
" {{\n" +
|
||||
" As 1.67212e-06;\n" +
|
||||
" Ts 170.672;\n" +
|
||||
" }}\n" +
|
||||
"}}\n"
|
||||
;
|
||||
|
||||
std::string arrheniusFormat = std::string() +
|
||||
" A {};\n" +
|
||||
" beta {};\n" +
|
||||
" Ta {};\n"
|
||||
;
|
||||
|
||||
std::string falloffFormat = std::string() +
|
||||
" k0\n" +
|
||||
" {{\n" +
|
||||
" A {};\n" +
|
||||
" beta {};\n" +
|
||||
" Ta {};\n" +
|
||||
" }}\n" +
|
||||
" kInf\n" +
|
||||
" {{\n" +
|
||||
" A {};\n" +
|
||||
" beta {};\n" +
|
||||
" Ta {};\n" +
|
||||
" }}\n"
|
||||
;
|
||||
|
||||
|
||||
std::string lindemannFormat = std::string() +
|
||||
" F\n" +
|
||||
" {\n" +
|
||||
" }\n"
|
||||
;
|
||||
|
||||
|
||||
std::string troeFormat = std::string() +
|
||||
" F\n" +
|
||||
" {{\n" +
|
||||
" alpha {};\n" +
|
||||
" Tsss {};\n" +
|
||||
" Ts {};\n" +
|
||||
" Tss {};\n" +
|
||||
" }}\n"
|
||||
;
|
||||
|
||||
|
||||
std::string sriFormat = std::string() +
|
||||
" F\n" +
|
||||
" {{\n" +
|
||||
" a {};\n" +
|
||||
" b {};\n" +
|
||||
" c {};\n" +
|
||||
" d {};\n" +
|
||||
" e {};\n" +
|
||||
" }}\n"
|
||||
;
|
||||
|
||||
|
||||
std::string rxnTypeFormat = " type {};\n";
|
||||
|
||||
std::string rxnEqnFormat = " reaction \"{}\";\n";
|
||||
|
||||
#endif
|
||||
Loading…
Add table
Reference in a new issue