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[Thermo] Stop using deprecated toSI in HKFT
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@speth @bryanwweber
speth authored and bryanwweber committed May 25, 2022
1 parent 06e89da commit d68eb40
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Showing 2 changed files with 38 additions and 42 deletions.
2 changes: 2 additions & 0 deletions include/cantera/thermo/PDSS_HKFT.h
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Expand Up @@ -261,6 +261,8 @@ class PDSS_HKFT : public PDSS_Molar
*/
PDSS_Water* m_waterSS;

UnitSystem m_units;

//! density of standard-state water. internal temporary variable
mutable doublereal m_densWaterSS;

Expand Down
78 changes: 36 additions & 42 deletions src/thermo/PDSS_HKFT.cpp
View file
Expand Up @@ -46,6 +46,7 @@ PDSS_HKFT::PDSS_HKFT()
m_pres = OneAtm;
m_presR_bar = OneAtm * 1.0E-5;
m_presR_bar = 1.0;
m_units.setDefaults({"cm", "gmol", "cal", "bar"});
}

doublereal PDSS_HKFT::enthalpy_mole() const
Expand All @@ -57,7 +58,7 @@ doublereal PDSS_HKFT::enthalpy_mole() const

doublereal PDSS_HKFT::enthalpy_mole2() const
{
double enthTRPR = m_Mu0_tr_pr + 298.15 * m_Entrop_tr_pr * toSI("cal/gmol");
double enthTRPR = m_Mu0_tr_pr + 298.15 * m_units.convertTo(m_Entrop_tr_pr, "J/kmol");
return deltaH() + enthTRPR;
}

Expand All @@ -68,7 +69,7 @@ doublereal PDSS_HKFT::intEnergy_mole() const

doublereal PDSS_HKFT::entropy_mole() const
{
return m_Entrop_tr_pr * toSI("cal/gmol") + deltaS();
return m_units.convertTo(m_Entrop_tr_pr, "J/kmol") + deltaS();
}

doublereal PDSS_HKFT::gibbs_mole() const
Expand Down Expand Up @@ -129,10 +130,7 @@ doublereal PDSS_HKFT::cp_mole() const

doublereal Cp_calgmol = c1term + c2term + a3term + a4term + yterm + xterm + otterm + rterm;

// Convert to Joules / kmol
doublereal Cp = Cp_calgmol * toSI("cal/gmol");

return Cp;
return m_units.convertTo(Cp_calgmol, "J/kmol");
}

doublereal PDSS_HKFT::molarVolume() const
Expand Down Expand Up @@ -175,7 +173,7 @@ doublereal PDSS_HKFT::molarVolume() const
doublereal molVol_calgmolPascal = a1term + a2term + a3term + a4term + wterm + qterm;

// Convert to m**3 / kmol from (cal/gmol/Pa)
return molVol_calgmolPascal * toSI("cal/gmol");
return m_units.convertTo(molVol_calgmolPascal, "J/kmol");
}

doublereal PDSS_HKFT::density() const
Expand Down Expand Up @@ -268,21 +266,21 @@ void PDSS_HKFT::initThermo()
m_charge_j = m_tp->charge(m_spindex);
if (std::isnan(m_deltaH_formation_tr_pr)) {
convertDGFormation();
doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * toSI("cal/gmol"));
m_deltaH_formation_tr_pr = Hcalc / toSI("cal/gmol");
double Hcalc = m_Mu0_tr_pr + 298.15 * m_units.convertTo(m_Entrop_tr_pr, "J/kmol");
m_deltaH_formation_tr_pr = m_units.convertFrom(Hcalc, "J/kmol");
} else if (std::isnan(m_deltaG_formation_tr_pr)) {
doublereal DHjmol = m_deltaH_formation_tr_pr * toSI("cal/gmol");
m_Mu0_tr_pr = DHjmol - 298.15 * (m_Entrop_tr_pr * toSI("cal/gmol"));
m_deltaG_formation_tr_pr = m_Mu0_tr_pr / toSI("cal/gmol");
double DHjmol = m_units.convertTo(m_deltaH_formation_tr_pr, "J/kmol");
m_Mu0_tr_pr = DHjmol - 298.15 * m_units.convertTo(m_Entrop_tr_pr, "J/kmol");
m_deltaG_formation_tr_pr = m_units.convertFrom(m_Mu0_tr_pr, "J/kmol");
double tmp = m_Mu0_tr_pr;
convertDGFormation();
double totalSum = m_Mu0_tr_pr - tmp;
m_Mu0_tr_pr = tmp;
m_deltaG_formation_tr_pr = (m_Mu0_tr_pr - totalSum)/ toSI("cal/gmol");
m_deltaG_formation_tr_pr = m_units.convertFrom(m_Mu0_tr_pr - totalSum, "J/kmol");
} else if (std::isnan(m_Entrop_tr_pr)) {
convertDGFormation();
doublereal DHjmol = m_deltaH_formation_tr_pr * toSI("cal/gmol");
m_Entrop_tr_pr = (DHjmol - m_Mu0_tr_pr) / (298.15 * toSI("cal/gmol"));
double DHjmol = m_units.convertTo(m_deltaH_formation_tr_pr, "J/kmol");
m_Entrop_tr_pr = m_units.convertFrom((DHjmol - m_Mu0_tr_pr) / 298.15, "J/kmol");
}

m_waterSS = &dynamic_cast<PDSS_Water&>(*m_tp->providePDSS(0));
Expand All @@ -303,24 +301,24 @@ void PDSS_HKFT::initThermo()

// Ok, we have mu. Let's check it against the input value
// of DH_F to see that we have some internal consistency
doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * toSI("cal/gmol"));
doublereal DHjmol = m_deltaH_formation_tr_pr * toSI("cal/gmol");
double Hcalc = m_Mu0_tr_pr + 298.15 * m_units.convertTo(m_Entrop_tr_pr, "J/kmol");
double DHjmol = m_units.convertTo(m_deltaH_formation_tr_pr, "J/kmol");

// If the discrepancy is greater than 100 cal gmol-1, print
// an error and exit.
if (fabs(Hcalc -DHjmol) > 100.* toSI("cal/gmol")) {
if (fabs(Hcalc -DHjmol) > m_units.convertTo(100, "J/kmol")) {
std::string sname = m_tp->speciesName(m_spindex);
if (s_InputInconsistencyErrorExit) {
throw CanteraError("PDSS_HKFT::initThermo", "For {}, DHjmol is"
" not consistent with G and S: {} vs {} cal gmol-1",
sname, Hcalc/toSI("cal/gmol"), m_deltaH_formation_tr_pr);
" not consistent with G and S: {} vs {} J/kmol",
sname, Hcalc, m_units.convertTo(m_deltaH_formation_tr_pr, "J/kmol"));
} else {
warn_user("PDSS_HKFT::initThermo",
"DHjmol for {} is not consistent with G and S: calculated {} "
"vs input {} cal gmol-1; continuing with consistent DHjmol = {}",
sname, Hcalc/toSI("cal/gmol"), m_deltaH_formation_tr_pr,
Hcalc/toSI("cal/gmol"));
m_deltaH_formation_tr_pr = Hcalc / toSI("cal/gmol");
"vs input {} J/kmol; continuing with consistent DHjmol = {}",
sname, Hcalc, m_units.convertTo(m_deltaH_formation_tr_pr, "J/kmol"),
Hcalc);
m_deltaH_formation_tr_pr = m_units.convertFrom(Hcalc, "J/kmol");
}
}
doublereal nu = 166027;
Expand All @@ -344,31 +342,31 @@ void PDSS_HKFT::initThermo()
}

void PDSS_HKFT::setDeltaH0(double dh0) {
m_deltaH_formation_tr_pr = dh0 / toSI("cal/gmol");
m_deltaH_formation_tr_pr = m_units.convertFrom(dh0, "J/kmol");
}

void PDSS_HKFT::setDeltaG0(double dg0) {
m_deltaG_formation_tr_pr = dg0 / toSI("cal/gmol");
m_deltaG_formation_tr_pr = m_units.convertFrom(dg0, "J/kmol");
}

void PDSS_HKFT::setS0(double s0) {
m_Entrop_tr_pr = s0 / toSI("cal/gmol/K");
m_Entrop_tr_pr = m_units.convertFrom(s0, "J/kmol/K");
}

void PDSS_HKFT::set_a(double* a) {
m_a1 = a[0] / toSI("cal/gmol/bar");
m_a2 = a[1] / toSI("cal/gmol");
m_a3 = a[2] / toSI("cal-K/gmol/bar");
m_a4 = a[3] / toSI("cal-K/gmol");
m_a1 = m_units.convertFrom(a[0], "J/kmol/Pa");
m_a2 = m_units.convertFrom(a[1], "J/kmol");
m_a3 = m_units.convertFrom(a[2], "J*K/kmol/Pa");
m_a4 = m_units.convertFrom(a[3], "J*K/kmol");
}

void PDSS_HKFT::set_c(double* c) {
m_c1 = c[0] / toSI("cal/gmol/K");
m_c2 = c[1] / toSI("cal-K/gmol");
m_c1 = m_units.convertFrom(c[0], "J/kmol/K");
m_c2 = m_units.convertFrom(c[1], "J*K/kmol");
}

void PDSS_HKFT::setOmega(double omega) {
m_omega_pr_tr = omega / toSI("cal/gmol");
m_omega_pr_tr = m_units.convertFrom(omega, "J/kmol");
}

void PDSS_HKFT::setParametersFromXML(const XML_Node& speciesNode)
Expand Down Expand Up @@ -521,8 +519,7 @@ doublereal PDSS_HKFT::deltaH() const
doublereal deltaH_calgmol = c1term + a1term + a2term + c2term + a3term + a4term
+ yterm + yrterm + wterm + wrterm + otterm + otrterm;

// Convert to Joules / kmol
return deltaH_calgmol * toSI("cal/gmol");
return m_units.convertTo(deltaH_calgmol, "J/kmol");
}

doublereal PDSS_HKFT::deltaG() const
Expand Down Expand Up @@ -555,8 +552,7 @@ doublereal PDSS_HKFT::deltaG() const
doublereal yterm = m_omega_pr_tr * m_Y_pr_tr * (m_temp - 298.15);
doublereal deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;

// Convert to Joules / kmol
return deltaG_calgmol * toSI("cal/gmol");
return m_units.convertTo(deltaG_calgmol, "J/kmol");
}

doublereal PDSS_HKFT::deltaS() const
Expand Down Expand Up @@ -596,8 +592,7 @@ doublereal PDSS_HKFT::deltaS() const
doublereal otrterm = - m_domega_jdT_prtr * (m_Z_pr_tr + 1.0);
doublereal deltaS_calgmol = c1term + c2term + a3term + a4term + wterm + wrterm + otterm + otrterm;

// Convert to Joules / kmol
return deltaS_calgmol * toSI("cal/gmol");
return m_units.convertTo(deltaS_calgmol, "J/kmol/K");
}

doublereal PDSS_HKFT::ag(const doublereal temp, const int ifunc) const
Expand Down Expand Up @@ -751,8 +746,7 @@ void PDSS_HKFT::convertDGFormation()
if (m_charge_j != 0.0) {
totalSum -= m_charge_j * LookupGe("H");
}
// Ok, now do the calculation. Convert to joules kmol-1
doublereal dg = m_deltaG_formation_tr_pr * toSI("cal/gmol");
doublereal dg = m_units.convertTo(m_deltaG_formation_tr_pr, "J/kmol");
//! Store the result into an internal variable.
m_Mu0_tr_pr = dg + totalSum;
}
Expand Down

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