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OpenFOAMFans merged 1 commit into from
May 24, 2023
Merged

catch error from Cantera and report in OpenFOAM #268

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245 changes: 127 additions & 118 deletions src/dfChemistryModel/dfChemistryModel.C
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Original file line number Diff line number Diff line change
Expand Up @@ -373,181 +373,190 @@ void Foam::dfChemistryModel<ThermoType>::setNumerics(Cantera::ReactorNet &sim)
template<class ThermoType>
void Foam::dfChemistryModel<ThermoType>::correctThermo()
{
psi_.oldTime();

forAll(T_, celli)
try
{
forAll(Y_, i)
{
yTemp_[i] = Y_[i][celli];
}
CanteraGas_->setState_PY(p_[celli], yTemp_.begin());
if(mixture_.heName()=="ha")
{
CanteraGas_->setState_HP(thermo_.he()[celli], p_[celli]); // setState_HP needs (J/kg)
}
else if(mixture_.heName()=="ea")
psi_.oldTime();

forAll(T_, celli)
{
scalar ha = thermo_.he()[celli] + p_[celli]/rho_[celli];
CanteraGas_->setState_HP(ha, p_[celli]);
}
forAll(Y_, i)
{
yTemp_[i] = Y_[i][celli];
}
CanteraGas_->setState_PY(p_[celli], yTemp_.begin());
if(mixture_.heName()=="ha")
{
CanteraGas_->setState_HP(thermo_.he()[celli], p_[celli]); // setState_HP needs (J/kg)
}
else if(mixture_.heName()=="ea")
{
scalar ha = thermo_.he()[celli] + p_[celli]/rho_[celli];
CanteraGas_->setState_HP(ha, p_[celli]);
}


T_[celli] = CanteraGas_->temperature();
T_[celli] = CanteraGas_->temperature();

psi_[celli] = mixture_.psi(p_[celli],T_[celli]);
psi_[celli] = mixture_.psi(p_[celli],T_[celli]);

rho_[celli] = mixture_.rho(p_[celli],T_[celli]);
rho_[celli] = mixture_.rho(p_[celli],T_[celli]);

mu_[celli] = mixture_.CanteraTransport()->viscosity(); // Pa-s
mu_[celli] = mixture_.CanteraTransport()->viscosity(); // Pa-s

alpha_[celli] = mixture_.CanteraTransport()->thermalConductivity()/(CanteraGas_->cp_mass()); // kg/(m*s)
// thermalConductivity() W/m/K
// cp_mass() J/kg/K
alpha_[celli] = mixture_.CanteraTransport()->thermalConductivity()/(CanteraGas_->cp_mass()); // kg/(m*s)
// thermalConductivity() W/m/K
// cp_mass() J/kg/K

if (mixture_.transportModelName() == "UnityLewis")
{
forAll(rhoD_, i)
if (mixture_.transportModelName() == "UnityLewis")
{
rhoD_[i][celli] = alpha_[celli];
forAll(rhoD_, i)
{
rhoD_[i][celli] = alpha_[celli];
}
}
}
else
{
mixture_.CanteraTransport()->getMixDiffCoeffsMass(dTemp_.begin()); // m2/s

CanteraGas_->getEnthalpy_RT(hrtTemp_.begin()); //hrtTemp_=m_h0_RT non-dimension
// constant::physicoChemical::R.value() J/(mol·k)
const scalar RT = constant::physicoChemical::R.value()*1e3*T_[celli]; // J/kmol/K
forAll(rhoD_, i)
else
{
rhoD_[i][celli] = rho_[celli]*dTemp_[i];
mixture_.CanteraTransport()->getMixDiffCoeffsMass(dTemp_.begin()); // m2/s

// CanteraGas_->molecularWeight(i) kg/kmol
hai_[i][celli] = hrtTemp_[i]*RT/CanteraGas_->molecularWeight(i);
CanteraGas_->getEnthalpy_RT(hrtTemp_.begin()); //hrtTemp_=m_h0_RT non-dimension
// constant::physicoChemical::R.value() J/(mol·k)
const scalar RT = constant::physicoChemical::R.value()*1e3*T_[celli]; // J/kmol/K
forAll(rhoD_, i)
{
rhoD_[i][celli] = rho_[celli]*dTemp_[i];

// CanteraGas_->molecularWeight(i) kg/kmol
hai_[i][celli] = hrtTemp_[i]*RT/CanteraGas_->molecularWeight(i);
}
}
}
}


const volScalarField::Boundary& pBf = p_.boundaryField();
const volScalarField::Boundary& pBf = p_.boundaryField();

volScalarField::Boundary& rhoBf = rho_.boundaryFieldRef();
volScalarField::Boundary& rhoBf = rho_.boundaryFieldRef();

volScalarField::Boundary& TBf = T_.boundaryFieldRef();
volScalarField::Boundary& TBf = T_.boundaryFieldRef();

volScalarField::Boundary& psiBf = psi_.boundaryFieldRef();
volScalarField::Boundary& psiBf = psi_.boundaryFieldRef();

volScalarField::Boundary& hBf = thermo_.he().boundaryFieldRef();
volScalarField::Boundary& hBf = thermo_.he().boundaryFieldRef();

volScalarField::Boundary& muBf = mu_.boundaryFieldRef();
volScalarField::Boundary& muBf = mu_.boundaryFieldRef();

volScalarField::Boundary& alphaBf = alpha_.boundaryFieldRef();
volScalarField::Boundary& alphaBf = alpha_.boundaryFieldRef();

forAll(T_.boundaryField(), patchi)
{
const fvPatchScalarField& pp = pBf[patchi];
fvPatchScalarField& prho = rhoBf[patchi];
fvPatchScalarField& pT = TBf[patchi];
fvPatchScalarField& ppsi = psiBf[patchi];
fvPatchScalarField& ph = hBf[patchi];
fvPatchScalarField& pmu = muBf[patchi];
fvPatchScalarField& palpha = alphaBf[patchi];

if (pT.fixesValue())
forAll(T_.boundaryField(), patchi)
{
forAll(pT, facei)
const fvPatchScalarField& pp = pBf[patchi];
fvPatchScalarField& prho = rhoBf[patchi];
fvPatchScalarField& pT = TBf[patchi];
fvPatchScalarField& ppsi = psiBf[patchi];
fvPatchScalarField& ph = hBf[patchi];
fvPatchScalarField& pmu = muBf[patchi];
fvPatchScalarField& palpha = alphaBf[patchi];

if (pT.fixesValue())
{
forAll(Y_, i)
forAll(pT, facei)
{
yTemp_[i] = Y_[i].boundaryField()[patchi][facei];
}
CanteraGas_->setState_TPY(pT[facei], pp[facei], yTemp_.begin());
forAll(Y_, i)
{
yTemp_[i] = Y_[i].boundaryField()[patchi][facei];
}
CanteraGas_->setState_TPY(pT[facei], pp[facei], yTemp_.begin());

ph[facei] = CanteraGas_->enthalpy_mass();
ph[facei] = CanteraGas_->enthalpy_mass();

ppsi[facei] = mixture_.psi(pp[facei],pT[facei]);
ppsi[facei] = mixture_.psi(pp[facei],pT[facei]);

prho[facei] = mixture_.rho(pp[facei],pT[facei]);
prho[facei] = mixture_.rho(pp[facei],pT[facei]);

pmu[facei] = mixture_.CanteraTransport()->viscosity();
pmu[facei] = mixture_.CanteraTransport()->viscosity();

palpha[facei] = mixture_.CanteraTransport()->thermalConductivity()/(CanteraGas_->cp_mass());
palpha[facei] = mixture_.CanteraTransport()->thermalConductivity()/(CanteraGas_->cp_mass());

if (mixture_.transportModelName() == "UnityLewis")
{
forAll(rhoD_, i)
if (mixture_.transportModelName() == "UnityLewis")
{
rhoD_[i].boundaryFieldRef()[patchi][facei] = palpha[facei];
forAll(rhoD_, i)
{
rhoD_[i].boundaryFieldRef()[patchi][facei] = palpha[facei];
}
}
}
else
{
mixture_.CanteraTransport()->getMixDiffCoeffsMass(dTemp_.begin());

CanteraGas_->getEnthalpy_RT(hrtTemp_.begin());
const scalar RT = constant::physicoChemical::R.value()*1e3*pT[facei];
forAll(rhoD_, i)
else
{
rhoD_[i].boundaryFieldRef()[patchi][facei] = prho[facei]*dTemp_[i];
mixture_.CanteraTransport()->getMixDiffCoeffsMass(dTemp_.begin());

CanteraGas_->getEnthalpy_RT(hrtTemp_.begin());
const scalar RT = constant::physicoChemical::R.value()*1e3*pT[facei];
forAll(rhoD_, i)
{
rhoD_[i].boundaryFieldRef()[patchi][facei] = prho[facei]*dTemp_[i];

hai_[i].boundaryFieldRef()[patchi][facei] = hrtTemp_[i]*RT/CanteraGas_->molecularWeight(i);
hai_[i].boundaryFieldRef()[patchi][facei] = hrtTemp_[i]*RT/CanteraGas_->molecularWeight(i);
}
}
}
}
}
else
{
forAll(pT, facei)
else
{
forAll(Y_, i)
{
yTemp_[i] = Y_[i].boundaryField()[patchi][facei];
}
CanteraGas_->setState_PY(pp[facei], yTemp_.begin());
if(mixture_.heName()=="ha")
{
CanteraGas_->setState_HP(ph[facei], pp[facei]);
}
else if(mixture_.heName()=="ea")
forAll(pT, facei)
{
scalar ha = ph[facei] + pp[facei]/prho[facei];
CanteraGas_->setState_HP(ha, pp[facei]);
}
forAll(Y_, i)
{
yTemp_[i] = Y_[i].boundaryField()[patchi][facei];
}
CanteraGas_->setState_PY(pp[facei], yTemp_.begin());
if(mixture_.heName()=="ha")
{
CanteraGas_->setState_HP(ph[facei], pp[facei]);
}
else if(mixture_.heName()=="ea")
{
scalar ha = ph[facei] + pp[facei]/prho[facei];
CanteraGas_->setState_HP(ha, pp[facei]);
}

pT[facei] = CanteraGas_->temperature();
pT[facei] = CanteraGas_->temperature();

ppsi[facei] = mixture_.psi(pp[facei],pT[facei]);
ppsi[facei] = mixture_.psi(pp[facei],pT[facei]);

prho[facei] = mixture_.rho(pp[facei],pT[facei]);
prho[facei] = mixture_.rho(pp[facei],pT[facei]);

pmu[facei] = mixture_.CanteraTransport()->viscosity();
pmu[facei] = mixture_.CanteraTransport()->viscosity();

palpha[facei] = mixture_.CanteraTransport()->thermalConductivity()/(CanteraGas_->cp_mass());
palpha[facei] = mixture_.CanteraTransport()->thermalConductivity()/(CanteraGas_->cp_mass());

if (mixture_.transportModelName() == "UnityLewis")
{
forAll(rhoD_, i)
if (mixture_.transportModelName() == "UnityLewis")
{
rhoD_[i].boundaryFieldRef()[patchi][facei] = palpha[facei];
forAll(rhoD_, i)
{
rhoD_[i].boundaryFieldRef()[patchi][facei] = palpha[facei];
}
}
}
else
{
mixture_.CanteraTransport()->getMixDiffCoeffsMass(dTemp_.begin());

CanteraGas_->getEnthalpy_RT(hrtTemp_.begin());
const scalar RT = constant::physicoChemical::R.value()*1e3*pT[facei];
forAll(rhoD_, i)
else
{
rhoD_[i].boundaryFieldRef()[patchi][facei] = prho[facei]*dTemp_[i];
mixture_.CanteraTransport()->getMixDiffCoeffsMass(dTemp_.begin());

hai_[i].boundaryFieldRef()[patchi][facei] = hrtTemp_[i]*RT/CanteraGas_->molecularWeight(i);
CanteraGas_->getEnthalpy_RT(hrtTemp_.begin());
const scalar RT = constant::physicoChemical::R.value()*1e3*pT[facei];
forAll(rhoD_, i)
{
rhoD_[i].boundaryFieldRef()[patchi][facei] = prho[facei]*dTemp_[i];

hai_[i].boundaryFieldRef()[patchi][facei] = hrtTemp_[i]*RT/CanteraGas_->molecularWeight(i);
}
}
}
}
}
}
catch(Cantera::CanteraError& err)
{
std::cerr << err.what() << '\n';
FatalErrorInFunction
<< abort(FatalError);
}
}

template<class ThermoType>
Expand Down