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Added more output from activity coefficient calculation in HMWSoln.

Browse source 
Added a capability to readh in and change the H298f value in each
species. Needed this for analysis.
This commit is contained in:
Harry Moffat 2008-12-13 01:59:49 +00:00
parent a838d6dce2
commit f56bce1757
23 changed files with 557 additions and 13 deletions
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19
Cantera/src/thermo/ConstCpPoly.cpp
View file

@ -137,6 +137,25 @@ namespace Cantera {
m_logt0 = log(m_t0);
}
#ifdef H298MODIFY_CAPABILITY
doublereal ConstCpPoly::reportHf298(doublereal* const h298) const {
double temp = 298.15;
doublereal h = GasConstant * (m_h0_R + (temp - m_t0) * m_cp0_R);
if (h298) {
h298[m_index] = h;
}
return h;
}
void ConstCpPoly::modifyOneHf298(const int k, const doublereal Hf298New) {
if (k != m_index) return;
doublereal hnow = reportHf298();
doublereal delH = Hf298New - hnow;
m_h0_R += delH / GasConstant;
}
#endif
}

8
Cantera/src/thermo/ConstCpPoly.h
View file

@ -170,6 +170,14 @@ namespace Cantera {
*/
virtual void modifyParameters(doublereal* coeffs);
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportHf298(doublereal* const h298 = 0) const;
virtual void modifyOneHf298(const int k, const doublereal Hf298New);
#endif
protected:
//! Base temperature
doublereal m_t0;

22
Cantera/src/thermo/GeneralSpeciesThermo.cpp
View file

@ -352,4 +352,26 @@ namespace Cantera {
return (m_sp[k]);
}
#ifdef H298MODIFY_CAPABILITY
doublereal GeneralSpeciesThermo::reportOneHf298(int k) const {
SpeciesThermoInterpType * sp_ptr = m_sp[k];
doublereal h = -1.0;
if (sp_ptr) {
h = sp_ptr->reportHf298(0);
}
return h;
}
void GeneralSpeciesThermo::modifyOneHf298(const int k, const doublereal Hf298New) {
SpeciesThermoInterpType * sp_ptr = m_sp[k];
if (sp_ptr) {
sp_ptr->modifyOneHf298(k, Hf298New);
}
}
#endif
}

8
Cantera/src/thermo/GeneralSpeciesThermo.h
View file

@ -218,6 +218,14 @@ namespace Cantera {
*/
virtual void modifyParams(int index, doublereal *c);
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportOneHf298(int k) const;
virtual void modifyOneHf298(const int k, const doublereal Hf298New);
#endif
private:
//! Provide the SpeciesthermoInterpType object
/*!

151
Cantera/src/thermo/HMWSoln.cpp
View file

@ -2605,7 +2605,7 @@ namespace Cantera {
}
#ifdef DEBUG_MODE
if (m_debugCalc) {
printf(" Step 8: \n");
printf(" Step 8: Summing in All Contributions to Activity Coefficients \n");
}
#endif
@ -2616,9 +2616,21 @@ namespace Cantera {
* -------- -> equations agree with my notes, Eqn. (118).
* -> Equations agree with Pitzer, eqn.(63)
*/
if (charge[i] > 0 ) {
if (charge[i] > 0.0 ) {
#ifdef DEBUG_MODE
if (m_debugCalc) {
sni = speciesName(i);
printf(" Contributions to ln(ActCoeff_%s):\n", sni.c_str());
}
#endif
// species i is the cation (positive) to calc the actcoeff
zsqF = charge[i]*charge[i]*F;
#ifdef DEBUG_MODE
if (m_debugCalc) {
printf(" Unary term: z*z*F = %10.5f\n", zsqF);
}
#endif
sum1 = 0.0;
sum2 = 0.0;
sum3 = 0.0;
@ -2634,7 +2646,16 @@ namespace Cantera {
if (charge[j] < 0.0) {
// sum over all anions
sum1 = sum1 + molality[j]*
(2.0*BMX[counterIJ]+molarcharge*CMX[counterIJ]);
(2.0*BMX[counterIJ] + molarcharge*CMX[counterIJ]);
#ifdef DEBUG_MODE
if (m_debugCalc) {
snj = speciesName(j) + ":";
printf(" Bin term with %-13s 2 m_j BMX = %10.5f\n", snj.c_str(),
molality[j]*2.0*BMX[counterIJ]);
printf(" m_j Z CMX = %10.5f\n",
molality[j]* molarcharge*CMX[counterIJ]);
}
#endif
if (j < m_kk-1) {
/*
* This term is the ternary interaction involving the
@ -2646,6 +2667,15 @@ namespace Cantera {
if (charge[k] < 0.0) {
n = k + j * m_kk + i * m_kk * m_kk;
sum3 = sum3 + molality[j]*molality[k]*psi_ijk[n];
#ifdef DEBUG_MODE
if (m_debugCalc) {
if (psi_ijk[n] != 0.0) {
snj = speciesName(j) + "," + speciesName(k) + ":";
printf(" Psi term on %-16s m_j m_k psi_ijk = %10.5f\n", snj.c_str(),
molality[j]*molality[k]*psi_ijk[n]);
}
}
#endif
}
}
}
@ -2654,13 +2684,33 @@ namespace Cantera {
if (charge[j] > 0.0) {
// sum over all cations
if (j != i) sum2 = sum2 + molality[j]*(2.0*Phi[counterIJ]);
if (j != i) {
sum2 = sum2 + molality[j]*(2.0*Phi[counterIJ]);
#ifdef DEBUG_MODE
if (m_debugCalc) {
if ((molality[j] * Phi[counterIJ])!= 0.0) {
snj = speciesName(j) + ":";
printf(" Phi term with %-12s 2 m_j Phi_cc = %10.5f\n", snj.c_str(),
molality[j]*(2.0*Phi[counterIJ]));
}
}
#endif
}
for (k = 1; k < m_kk; k++) {
if (charge[k] < 0.0) {
// two inner sums over anions
n = k + j * m_kk + i * m_kk * m_kk;
sum2 = sum2 + molality[j]*molality[k]*psi_ijk[n];
#ifdef DEBUG_MODE
if (m_debugCalc) {
if (psi_ijk[n] != 0.0) {
snj = speciesName(j) + "," + speciesName(k) + ":";
printf(" Psi term on %-16s m_j m_k psi_ijk = %10.5f\n", snj.c_str(),
molality[j]*molality[k]*psi_ijk[n]);
}
}
#endif
/*
* Find the counterIJ for the j,k interaction
*/
@ -2668,6 +2718,15 @@ namespace Cantera {
counterIJ2 = m_CounterIJ[n];
sum4 = sum4 + (fabs(charge[i])*
molality[j]*molality[k]*CMX[counterIJ2]);
#ifdef DEBUG_MODE
if (m_debugCalc) {
if ((molality[j]*molality[k]*CMX[counterIJ2]) != 0.0) {
snj = speciesName(j) + "," + speciesName(k) + ":";
printf(" Tern CMX term on %-16s abs(z_i) m_j m_k CMX = %10.5f\n", snj.c_str(),
fabs(charge[i])* molality[j]*molality[k]*CMX[counterIJ2]);
}
}
#endif
}
}
}
@ -2677,6 +2736,15 @@ namespace Cantera {
*/
if (charge[j] == 0) {
sum5 = sum5 + molality[j]*2.0*m_Lambda_nj(j,i);
#ifdef DEBUG_MODE
if (m_debugCalc) {
if ((molality[j]*2.0*m_Lambda_nj(j,i)) != 0.0) {
snj = speciesName(j) + ":";
printf(" Lambda term with %-12s 2 m_j lam_ji = %10.5f\n", snj.c_str(),
molality[j]*2.0*m_Lambda_nj(j,i));
}
}
#endif
}
}
/*
@ -2688,10 +2756,8 @@ namespace Cantera {
#ifdef DEBUG_MODE
if (m_debugCalc) {
sni = speciesName(i);
printf(" %-16s lngamma[i]=%10.6f gamma[i]=%10.6f \n",
printf(" Net %-16s lngamma[i] = %9.5f gamma[i]=%10.6f \n",
sni.c_str(), m_lnActCoeffMolal[i], gamma[i]);
printf(" %12g %12g %12g %12g %12g %12g\n",
zsqF, sum1, sum2, sum3, sum4, sum5);
}
#endif
}
@ -2702,8 +2768,21 @@ namespace Cantera {
* -> Equations agree with Pitzer, eqn.(64)
*/
if (charge[i] < 0 ) {
#ifdef DEBUG_MODE
if (m_debugCalc) {
sni = speciesName(i);
printf(" Contributions to ln(ActCoeff_%s):\n", sni.c_str());
}
#endif
// species i is an anion (negative)
zsqF = charge[i]*charge[i]*F;
#ifdef DEBUG_MODE
if (m_debugCalc) {
printf(" Unary term: z*z*F = %10.5f\n", zsqF);
}
#endif
sum1 = 0.0;
sum2 = 0.0;
sum3 = 0.0;
@ -2722,12 +2801,30 @@ namespace Cantera {
if (charge[j] > 0) {
sum1 = sum1 + molality[j]*
(2.0*BMX[counterIJ]+molarcharge*CMX[counterIJ]);
#ifdef DEBUG_MODE
if (m_debugCalc) {
snj = speciesName(j) + ":";
printf(" Bin term with %-13s 2 m_j BMX = %10.5f\n", snj.c_str(),
molality[j]*2.0*BMX[counterIJ]);
printf(" m_j Z CMX = %10.5f\n",
molality[j]* molarcharge*CMX[counterIJ]);
}
#endif
if (j < m_kk-1) {
for (k = j+1; k < m_kk; k++) {
// an inner sum over all cations
if (charge[k] > 0) {
n = k + j * m_kk + i * m_kk * m_kk;
sum3 = sum3 + molality[j]*molality[k]*psi_ijk[n];
#ifdef DEBUG_MODE
if (m_debugCalc) {
if (psi_ijk[n] != 0.0) {
snj = speciesName(j) + "," + speciesName(k) + ":";
printf(" Psi term on %-16s m_j m_k psi_ijk = %10.5f\n", snj.c_str(),
molality[j]*molality[k]*psi_ijk[n]);
}
}
#endif
}
}
}
@ -2740,12 +2837,30 @@ namespace Cantera {
// sum over all anions
if (j != i) {
sum2 = sum2 + molality[j]*(2.0*Phi[counterIJ]);
#ifdef DEBUG_MODE
if (m_debugCalc) {
if ((molality[j] * Phi[counterIJ])!= 0.0) {
snj = speciesName(j) + ":";
printf(" Phi term with %-12s 2 m_j Phi_aa = %10.5f\n", snj.c_str(),
molality[j]*(2.0*Phi[counterIJ]));
}
}
#endif
}
for (k = 1; k < m_kk; k++) {
if (charge[k] > 0.0) {
// two inner sums over cations
n = k + j * m_kk + i * m_kk * m_kk;
sum2 = sum2 + molality[j]*molality[k]*psi_ijk[n];
#ifdef DEBUG_MODE
if (m_debugCalc) {
if (psi_ijk[n] != 0.0) {
snj = speciesName(j) + "," + speciesName(k) + ":";
printf(" Psi term on %-16s m_j m_k psi_ijk = %10.5f\n", snj.c_str(),
molality[j]*molality[k]*psi_ijk[n]);
}
}
#endif
/*
* Find the counterIJ for the symmetric binary interaction
*/
@ -2754,6 +2869,15 @@ namespace Cantera {
sum4 = sum4 +
(fabs(charge[i])*
molality[j]*molality[k]*CMX[counterIJ2]);
#ifdef DEBUG_MODE
if (m_debugCalc) {
if ((molality[j]*molality[k]*CMX[counterIJ2]) != 0.0) {
snj = speciesName(j) + "," + speciesName(k) + ":";
printf(" Tern CMX term on %-16s abs(z_i) m_j m_k CMX = %10.5f\n", snj.c_str(),
fabs(charge[i])* molality[j]*molality[k]*CMX[counterIJ2]);
}
}
#endif
}
}
}
@ -2763,6 +2887,15 @@ namespace Cantera {
*/
if (charge[j] == 0.0) {
sum5 = sum5 + molality[j]*2.0*m_Lambda_nj(j,i);
#ifdef DEBUG_MODE
if (m_debugCalc) {
if ((molality[j]*2.0*m_Lambda_nj(j,i)) != 0.0) {
snj = speciesName(j) + ":";
printf(" Lambda term with %-12s 2 m_j lam_ji = %10.5f\n", snj.c_str(),
molality[j]*2.0*m_Lambda_nj(j,i));
}
}
#endif
}
}
m_lnActCoeffMolal[i] = zsqF + sum1 + sum2 + sum3 + sum4 + sum5;
@ -2770,10 +2903,8 @@ namespace Cantera {
#ifdef DEBUG_MODE
if (m_debugCalc) {
sni = speciesName(i);
printf(" %-16s lngamma[i]=%10.6f gamma[i]=%10.6f\n",
printf(" Net %-16s lngamma[i] = %9.5f gamma[i]=%10.6f\n",
sni.c_str(), m_lnActCoeffMolal[i], gamma[i]);
printf(" %12g %12g %12g %12g %12g %12g\n",
zsqF, sum1, sum2, sum3, sum4, sum5);
}
#endif
}

7
Cantera/src/thermo/IdealGasPhase.h
View file

@ -712,6 +712,13 @@ namespace Cantera {
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
#ifdef H298MODIFY_CAPABILITY
virtual void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_tlast += 0.0001234;
}
#endif
//! Returns the vector of nondimensional
//! Gibbs Free Energies of the reference state at the current temperature
//! of the solution and the reference pressure for the species.

9
Cantera/src/thermo/LatticePhase.h
View file

@ -632,7 +632,14 @@ namespace Cantera {
/// @name Thermodynamic Values for the Species Reference States
//@{
#ifdef H298MODIFY_CAPABILITY
virtual void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_tlast += 0.0001234;
}
#endif
//! Returns the vector of nondimensional
//! Enthalpies of the reference state at the current temperature
//! of the solution and the reference pressure for the phase.

9
Cantera/src/thermo/LatticeSolidPhase.h
View file

@ -128,6 +128,15 @@ namespace Cantera {
void setLatticeMoleFractions(int n, std::string x);
#ifdef H298MODIFY_CAPABILITY
virtual void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_tlast += 0.0001234;
}
#endif
protected:
int m_mm;

36
Cantera/src/thermo/NasaPoly1.h
View file

@ -269,6 +269,42 @@ namespace Cantera {
}
}
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportHf298(doublereal* const h298 = 0) const {
double tt[6];
double temp = 298.15;
tt[0] = temp;
tt[1] = temp * temp;
tt[2] = tt[1] * temp;
tt[3] = tt[2] * temp;
tt[4] = 1.0 / temp;
//tt[5] = std::log(temp);
doublereal ct0 = m_coeff[2]; // a0
doublereal ct1 = m_coeff[3]*tt[0]; // a1 * T
doublereal ct2 = m_coeff[4]*tt[1]; // a2 * T^2
doublereal ct3 = m_coeff[5]*tt[2]; // a3 * T^3
doublereal ct4 = m_coeff[6]*tt[3]; // a4 * T^4
double h_RT = ct0 + 0.5*ct1 + OneThird*ct2 + 0.25*ct3 + 0.2*ct4
+ m_coeff[0]*tt[4]; // last t
double h = h_RT * GasConstant * temp;
if (h298) {
h298[m_index] = h;
}
return h;
}
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
if (k != m_index) return;
double hcurr = reportHf298(0);
double delH = Hf298New - hcurr;
m_coeff[0] += (delH) / GasConstant;
}
#endif
protected:
//! lowest valid temperature
doublereal m_lowT;

30
Cantera/src/thermo/NasaPoly2.h
View file

@ -263,6 +263,36 @@ namespace Cantera {
}
}
#ifdef H298MODIFY_CAPABILITY
doublereal reportHf298(doublereal* const h298 = 0) const {
double h;
if (298.15 <= m_midT) {
h = mnp_low->reportHf298(0);
} else {
h = mnp_high->reportHf298(0);
}
if (h298) {
h298[m_index] = h;
}
return h;
}
void modifyOneHf298(const int k, const doublereal Hf298New) {
if (k != m_index) return;
doublereal h298now = reportHf298(0);
doublereal delH = Hf298New - h298now;
double h = mnp_low->reportHf298(0);
double hnew = h + delH;
mnp_low->modifyOneHf298(k, hnew);
h = mnp_high->reportHf298(0);
hnew = h + delH;
mnp_high->modifyOneHf298(k, hnew);
}
#endif
protected:
//! lowest valid temperature
doublereal m_lowT;

47
Cantera/src/thermo/NasaThermo.h
View file

@ -455,6 +455,51 @@ namespace Cantera {
}
}
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportOneHf298(const int k) const {
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
const vector<NasaPoly1> &mlg = m_low[grp-1];
const NasaPoly1 *nlow = &(mlg[pos]);
doublereal tmid = nlow->maxTemp();
double h;
if (298.15 <= tmid) {
h = nlow->reportHf298(0);
} else {
const vector<NasaPoly1> &mhg = m_high[grp-1];
const NasaPoly1 *nhigh = &(mhg[pos]);
h = nhigh->reportHf298(0);
}
return h;
}
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
vector<NasaPoly1> &mlg = m_low[grp-1];
NasaPoly1 *nlow = &(mlg[pos]);
vector<NasaPoly1> &mhg = m_high[grp-1];
NasaPoly1 *nhigh = &(mhg[pos]);
doublereal tmid = nlow->maxTemp();
double hnow = reportOneHf298(k);
double delH = Hf298New - hnow;
if (298.15 <= tmid) {
nlow->modifyOneHf298(k, Hf298New);
double h = nhigh->reportHf298(0);
double hnew = h + delH;
nhigh->modifyOneHf298(k, hnew);
} else {
nhigh->modifyOneHf298(k, Hf298New);
double h = nlow->reportHf298(0);
double hnew = h + delH;
nlow->modifyOneHf298(k, hnew);
}
}
#endif
protected:
//! Vector of vector of NasaPoly1's for the high temp region.
/*!
@ -568,6 +613,8 @@ namespace Cantera {
+ c[6];
}
};
}

67
Cantera/src/thermo/ShomatePoly.h
View file

@ -289,6 +289,43 @@ namespace Cantera {
std::copy(coeffs, coeffs + 7, m_coeff.begin());
}
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportHf298(doublereal* const h298 = 0) const {
double tPoly[4];
doublereal tt = 1.e-3*298.15;
tPoly[0] = tt;
tPoly[1] = tt * tt;
tPoly[2] = tPoly[1] * tt;
tPoly[3] = 1.0/tPoly[1];
doublereal A = m_coeff[0];
doublereal Bt = m_coeff[1]*tPoly[0];
doublereal Ct2 = m_coeff[2]*tPoly[1];
doublereal Dt3 = m_coeff[3]*tPoly[2];
doublereal Etm2 = m_coeff[4]*tPoly[3];
doublereal F = m_coeff[5];
doublereal h = tPoly[0]*(A + 0.5*Bt + OneThird*Ct2 + 0.25*Dt3 - Etm2) + F;
double hh = 1.e6 * h;
if (h298) {
h298[m_index] = 1.e6 * h;
}
return hh;
}
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
doublereal hnow = reportHf298();
doublereal delH = Hf298New - hnow;
m_coeff[5] += delH / 1.0E6;
}
#endif
protected:
//! Minimum temperature for which the parameterization is valid (Kelvin)
doublereal m_lowT;
@ -576,6 +613,36 @@ namespace Cantera {
msp_high = new ShomatePoly(m_index, m_midT, m_highT, m_Pref, coeffs+8);
}
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportHf298(doublereal* const h298 = 0) const {
doublereal h;
if (298.15 <= m_midT) {
h = msp_low->reportHf298(h298);
} else {
h = msp_high->reportHf298(h298);
}
if (h298) {
h298[m_index] = h;
}
return h;
}
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
if (k != m_index) return;
doublereal h298now = reportHf298(0);
doublereal delH = Hf298New - h298now;
double h = msp_low->reportHf298(0);
double hnew = h + delH;
msp_low->modifyOneHf298(k, hnew);
h = msp_high->reportHf298(0);
hnew = h + delH;
msp_high->modifyOneHf298(k, hnew);
}
#endif
protected:
//! Minimum temperature the representation is valid(kelvin)
doublereal m_lowT;

50
Cantera/src/thermo/ShomateThermo.h
View file

@ -445,6 +445,56 @@ namespace Cantera {
}
}
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportOneHf298(int k) const {
doublereal h;
doublereal t = 298.15;
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
const vector<ShomatePoly> &mlg = m_low[grp-1];
const ShomatePoly *nlow = &(mlg[pos]);
doublereal tmid = nlow->maxTemp();
if (t <= tmid) {
h = nlow->reportHf298();
} else {
const vector<ShomatePoly> &mhg = m_high[grp-1];
const ShomatePoly *nhigh = &(mhg[pos]);
h = nhigh->reportHf298();
}
return h;
}
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
int grp = m_group_map[k];
int pos = m_posInGroup_map[k];
vector<ShomatePoly> &mlg = m_low[grp-1];
ShomatePoly *nlow = &(mlg[pos]);
vector<ShomatePoly> &mhg = m_high[grp-1];
ShomatePoly *nhigh = &(mhg[pos]);
doublereal tmid = nlow->maxTemp();
double hnow = reportOneHf298(k);
double delH = Hf298New - hnow;
if (298.15 <= tmid) {
nlow->modifyOneHf298(k, Hf298New);
double h = nhigh->reportHf298(0);
double hnew = h + delH;
nhigh->modifyOneHf298(k, hnew);
} else {
nhigh->modifyOneHf298(k, Hf298New);
double h = nlow->reportHf298(0);
double hnew = h + delH;
nlow->modifyOneHf298(k, hnew);
}
}
#endif
protected:
//! Vector of vector of NasaPoly1's for the high temp region.

12
Cantera/src/thermo/SimpleThermo.h
View file

@ -361,6 +361,18 @@ namespace Cantera {
m_cp0_R[loc] = c[3] / GasConstant;
}
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportOneHf298(int k) const {
throw CanteraError("reportHF298", "unimplemented");
}
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
throw CanteraError("reportHF298", "unimplemented");
}
#endif
protected:
//! Mapping between the species index and the vector index where the coefficients are kept

9
Cantera/src/thermo/SingleSpeciesTP.h
View file

@ -393,7 +393,14 @@ namespace Cantera {
/// equation of state.
//@{
#ifdef H298MODIFY_CAPABILITY
virtual void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_tlast += 0.0001234;
}
#endif
/*!
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature

8
Cantera/src/thermo/SpeciesThermo.h
View file

@ -367,7 +367,15 @@ namespace Cantera {
* parameters for the standard state.
*/
virtual void modifyParams(int index, doublereal *c) = 0;
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportOneHf298(int k) const = 0;
virtual void modifyOneHf298(const int k, const doublereal Hf298New) = 0;
#endif
};
//@}
}

14
Cantera/src/thermo/SpeciesThermoInterpType.cpp
View file

@ -29,6 +29,20 @@ namespace Cantera {
updatePropertiesTemp(T, cp_R, h_RT, s_R);
}
#ifdef H298MODIFY_CAPABILITY
doublereal SpeciesThermoInterpType::reportHf298(doublereal* const h298) const {
throw CanteraError("SpeciesThermoInterpType::reportHf298",
"Not implemented");
}
void SpeciesThermoInterpType::modifyOneHf298(const int k, const doublereal Hf298New) {
throw CanteraError("SpeciesThermoInterpType::modifyOneHf298",
"Not implemented");
}
#endif
/***************************************************************************************************/
//! Constructor

7
Cantera/src/thermo/SpeciesThermoInterpType.h
View file

@ -264,6 +264,13 @@ namespace Cantera {
*/
virtual void modifyParameters(doublereal* coeffs) {}
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportHf298(doublereal* const h298 = 0) const;
virtual void modifyOneHf298(const int k, const doublereal Hf298New);
#endif
};
//! Class for the thermoydnamic manager for an individual species' reference state

24
Cantera/src/thermo/SpeciesThermoMgr.h
View file

@ -316,6 +316,19 @@ namespace Cantera {
*/
virtual void modifyParams(int index, doublereal *c);
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportOneHf298(int k) const {
throw CanteraError("reportHF298", "unimplemented");
}
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
throw CanteraError("reportHF298", "unimplemented");
}
#endif
private:
//! Thermo Type 1
@ -465,6 +478,17 @@ namespace Cantera {
*/
virtual void modifyParams(int index, doublereal *c);
#ifdef H298MODIFY_CAPABILITY
virtual doublereal reportOneHf298(int k) const {
throw CanteraError("reportHF298", "unimplemented");
}
virtual void modifyOneHf298(const int k, const doublereal Hf298New) {
throw CanteraError("reportHF298", "unimplemented");
}
#endif
private:
//! Vector of SPM objects. There are m_kk of them
std::vector<SPM> m_thermo;

7
Cantera/src/thermo/StoichSubstance.h
View file

@ -329,6 +329,13 @@ namespace Cantera {
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
#ifdef H298MODIFY_CAPABILITY
virtual void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_tlast += 0.0001234;
}
#endif
/**
* Returns the vector of nondimensional
* enthalpies of the reference state at the current temperature

8
Cantera/src/thermo/SurfPhase.h
View file

@ -546,6 +546,14 @@ namespace Cantera {
*/
virtual void getEnthalpy_RT_ref(doublereal* hrt) const;
#ifdef H298MODIFY_CAPABILITY
virtual void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_tlast += 0.0001234;
}
#endif
//! Returns the vector of nondimensional
//! entropies of the reference state at the current temperature
//! of the solution and the reference pressure for each species.

9
Cantera/src/thermo/ThermoPhase.h
View file

@ -780,6 +780,15 @@ namespace Cantera {
return m_spthermo->minTemp(k);
}
#ifdef H298MODIFY_CAPABILITY
doublereal Hf298SS(const int k) const {
return (m_spthermo->reportOneHf298(k));
}
virtual void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
}
#endif
//! Maximum temperature for which the thermodynamic data for the species
//! are valid.
/*!

9
Cantera/src/thermo/VPStandardStateTP.h
View file

@ -353,7 +353,14 @@ namespace Cantera {
* length = m_kk, units = dimensionless.
*/
virtual void getEnthalpy_RT_ref(doublereal *hrt) const;
#ifdef H298MODIFY_CAPABILITY
void modifyOneHf298SS(const int k, const doublereal Hf298New) {
m_spthermo->modifyOneHf298(k, Hf298New);
m_Tlast_ss += 0.0001234;
}
#endif
/*!
* Returns the vector of nondimensional
* Gibbs free energies of the reference state at the current temperature