research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Use toSI instead of explicit constant for unit conversions

Browse source
This commit is contained in:
Ray Speth 2016-11-13 22:58:15 -05:00
parent 955d5de98a
commit 0d241fd64a
4 changed files with 35 additions and 35 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

8
src/thermo/MineralEQ3.cpp
View file

@ -253,15 +253,15 @@ void MineralEQ3::convertDGFormation()
}
}
// Ok, now do the calculation. Convert to joules kmol-1
doublereal dg = m_deltaG_formation_pr_tr * 4.184 * 1.0E3;
doublereal dg = m_deltaG_formation_pr_tr * toSI("cal/gmol");
//! Store the result into an internal variable.
m_Mu0_pr_tr = dg + totalSum;
double Hcalc = m_Mu0_pr_tr + 298.15 * m_Entrop_pr_tr * 4184.0;
double DHjmol = m_deltaH_formation_pr_tr * 4184.0;
double Hcalc = m_Mu0_pr_tr + 298.15 * m_Entrop_pr_tr * toSI("cal/gmol");
double DHjmol = m_deltaH_formation_pr_tr * toSI("kal/gmol");
// If the discrepancy is greater than 100 cal gmol-1, print an error
if (fabs(Hcalc -DHjmol) > 10.* 1.0E6 * 4.184) {
if (fabs(Hcalc -DHjmol) > 100 * toSI("cal/gmol")) {
throw CanteraError("installMinEQ3asShomateThermoFromXML()",
"DHjmol is not consistent with G and S: {} vs {}",
Hcalc, DHjmol);

46
src/thermo/PDSS_HKFT.cpp
View file

@ -203,7 +203,7 @@ doublereal PDSS_HKFT::enthalpy_mole() const
doublereal PDSS_HKFT::enthalpy_mole2() const
{
double enthTRPR = m_Mu0_tr_pr + 298.15 * m_Entrop_tr_pr * 1.0E3 * 4.184;
double enthTRPR = m_Mu0_tr_pr + 298.15 * m_Entrop_tr_pr * toSI("cal/gmol");
return deltaH() + enthTRPR;
}
@ -214,7 +214,7 @@ doublereal PDSS_HKFT::intEnergy_mole() const
doublereal PDSS_HKFT::entropy_mole() const
{
return m_Entrop_tr_pr * 1.0E3 * 4.184 + deltaS();
return m_Entrop_tr_pr * toSI("cal/gmol") + deltaS();
}
doublereal PDSS_HKFT::gibbs_mole() const
@ -276,7 +276,7 @@ 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 * 1.0E3 * 4.184;
doublereal Cp = Cp_calgmol * toSI("cal/gmol");
return Cp;
}
@ -321,7 +321,7 @@ 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 * 4.184 * 1.0E3;
return molVol_calgmolPascal * toSI("cal/gmol");
}
doublereal PDSS_HKFT::density() const
@ -403,23 +403,23 @@ 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 * 1.0E3 * 4.184);
doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
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");
// If the discrepancy is greater than 100 cal gmol-1, print
// an error and exit.
if (fabs(Hcalc -DHjmol) > 100.* 1.0E3 * 4.184) {
if (fabs(Hcalc -DHjmol) > 100.* toSI("cal/gmol")) {
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/4.184E3, m_deltaH_formation_tr_pr);
sname, Hcalc/toSI("cal/gmol"), m_deltaH_formation_tr_pr);
} else {
writelog("PDSS_HKFT::initThermo() WARNING: DHjmol for {} is not"
" consistent with G and S: calculated {} vs input {} cal gmol-1",
sname, Hcalc/4.184E3, m_deltaH_formation_tr_pr);
writelog(" : continuing with consistent DHjmol = {}", Hcalc/4.184E3);
m_deltaH_formation_tr_pr = Hcalc / (1.0E3 * 4.184);
sname, Hcalc/toSI("cal/gmol"), m_deltaH_formation_tr_pr);
writelog(" : continuing with consistent DHjmol = {}", Hcalc/toSI("cal/gmol"));
m_deltaH_formation_tr_pr = Hcalc / toSI("cal/gmol");
}
}
doublereal nu = 166027;
@ -571,25 +571,25 @@ void PDSS_HKFT::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
if (hasDHO == 0) {
m_charge_j = m_tp->charge(m_spindex);
convertDGFormation();
doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
m_deltaH_formation_tr_pr = Hcalc / (1.0E3 * 4.184);
doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * toSI("cal/gmol"));
m_deltaH_formation_tr_pr = Hcalc / toSI("cal/gmol");
}
if (hasDGO == 0) {
doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
m_Mu0_tr_pr = DHjmol - 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
m_deltaG_formation_tr_pr = m_Mu0_tr_pr / (1.0E3 * 4.184);
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 tmp = m_Mu0_tr_pr;
m_charge_j = m_tp->charge(m_spindex);
convertDGFormation();
double totalSum = m_Mu0_tr_pr - tmp;
m_Mu0_tr_pr = tmp;
m_deltaG_formation_tr_pr = (m_Mu0_tr_pr - totalSum)/ (1.0E3 * 4.184);
m_deltaG_formation_tr_pr = (m_Mu0_tr_pr - totalSum)/ toSI("cal/gmol");
}
if (hasSO == 0) {
m_charge_j = m_tp->charge(m_spindex);
convertDGFormation();
doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
m_Entrop_tr_pr = (DHjmol - m_Mu0_tr_pr) / (298.15 * 1.0E3 * 4.184);
doublereal DHjmol = m_deltaH_formation_tr_pr * toSI("cal/gmol");
m_Entrop_tr_pr = (DHjmol - m_Mu0_tr_pr) / (298.15 * toSI("cal/gmol"));
}
}
@ -668,7 +668,7 @@ doublereal PDSS_HKFT::deltaH() const
+ yterm + yrterm + wterm + wrterm + otterm + otrterm;
// Convert to Joules / kmol
return deltaH_calgmol * 1.0E3 * 4.184;
return deltaH_calgmol * toSI("cal/gmol");
}
doublereal PDSS_HKFT::deltaG() const
@ -702,7 +702,7 @@ doublereal PDSS_HKFT::deltaG() const
doublereal deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;
// Convert to Joules / kmol
return deltaG_calgmol * 1.0E3 * 4.184;
return deltaG_calgmol * toSI("cal/gmol");
}
doublereal PDSS_HKFT::deltaS() const
@ -743,7 +743,7 @@ doublereal PDSS_HKFT::deltaS() const
doublereal deltaS_calgmol = c1term + c2term + a3term + a4term + wterm + wrterm + otterm + otrterm;
// Convert to Joules / kmol
return deltaS_calgmol * 1.0E3 * 4.184;
return deltaS_calgmol * toSI("cal/gmol");
}
doublereal PDSS_HKFT::ag(const doublereal temp, const int ifunc) const
@ -898,7 +898,7 @@ void PDSS_HKFT::convertDGFormation()
totalSum -= m_charge_j * LookupGe("H");
}
// Ok, now do the calculation. Convert to joules kmol-1
doublereal dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3;
doublereal dg = m_deltaG_formation_tr_pr * toSI("cal/gmol");
//! Store the result into an internal variable.
m_Mu0_tr_pr = dg + totalSum;
}

14
src/thermo/SpeciesThermoFactory.cpp
View file

@ -166,11 +166,11 @@ SpeciesThermoInterpType* newShomateForMineralEQ3(const XML_Node& MinEQ3node)
doublereal a = getFloat(MinEQ3node, "a", "toSI") / toSI("cal/gmol/K");
doublereal b = getFloat(MinEQ3node, "b", "toSI") / toSI("cal/gmol/K2");
doublereal c = getFloat(MinEQ3node, "c", "toSI") / toSI("cal-K/gmol");
doublereal dg = deltaG_formation_pr_tr * 4.184 * 1.0E3;
doublereal DHjmol = deltaH_formation_pr_tr * 1.0E3 * 4.184;
doublereal fac = DHjmol - dg - 298.15 * Entrop_pr_tr * 1.0E3 * 4.184;
doublereal dg = deltaG_formation_pr_tr * toSI("cal/gmol");
doublereal DHjmol = deltaH_formation_pr_tr * toSI("cal/gmol");
doublereal fac = DHjmol - dg - 298.15 * Entrop_pr_tr * toSI("cal/gmol");
doublereal Mu0_tr_pr = fac + dg;
doublereal e = Entrop_pr_tr * 1.0E3 * 4.184;
doublereal e = Entrop_pr_tr * toSI("cal/gmol");
doublereal Hcalc = Mu0_tr_pr + 298.15 * e;
// Now calculate the shomate polynomials
@ -181,11 +181,11 @@ SpeciesThermoInterpType* newShomateForMineralEQ3(const XML_Node& MinEQ3node)
// Cp = As + Bs * t + Cs * t*t + Ds * t*t*t + Es / (t*t)
// where
// t = temperature(Kelvin) / 1000
double As = a * 4.184;
double Bs = b * 4.184 * 1000.;
double As = a * toSI("cal");
double Bs = b * toSI("cal") * 1000.;
double Cs = 0.0;
double Ds = 0.0;
double Es = c * 4.184 / (1.0E6);
double Es = c * toSI("cal") / (1.0E6);
double t = 298.15 / 1000.;
double H298smFs = As * t + Bs * t * t / 2.0 - Es / t;

2
test/kinetics/pdep.cpp
View file

@ -41,7 +41,7 @@ protected:
void set_TP(double T, double P) {
T_ = T;
RT_ = GasConstant / 4184.0 * T;
RT_ = GasConst_cal_mol_K * T;
P_ = P;
thermo_->setState_TP(T_, P_);
}