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Remove commented-out code

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This commit is contained in:
Ray Speth 2014-05-27 02:52:21 +00:00
parent 4dcdc01fb8
commit 789574ac80
101 changed files with 33 additions and 1225 deletions
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3
src/apps/cti2ctml.cpp
View file

@ -62,9 +62,6 @@ int main(int argc, char** argv)
XML_Node* xc = new XML_Node();
std::string path = findInputFile(infile);
ctml::get_CTML_Tree(xc, path, 0);
//XML_Node *xd = new XML_Node();
//xc->copy(xd);
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;
}

1
src/base/application.cpp
View file

@ -167,7 +167,6 @@ Application::Application() :
// install a default logwriter that writes to standard
// output / standard error
// logwriter = new Logger();
setDefaultDirectories();
#if defined(THREAD_SAFE_CANTERA)
Unit::units() ;

1
src/base/global.cpp
View file

@ -104,7 +104,6 @@ void thread_complete()
XML_Node* get_XML_File(const std::string& file, int debug)
{
XML_Node* xtmp = app()->get_XML_File(file, debug) ;
//writelog("get_XML_File: returned from app:get_XML_FILE " + int2str(xtmp) + "\n");
return xtmp;
}

1
src/base/stringUtils.cpp
View file

@ -132,7 +132,6 @@ compositionMap parseCompString(const std::string& ss,
s = s.substr(ibegin,s.size());
size_t icolon = s.find(':');
size_t iend = s.find_first_of(", ;\n\t");
//icomma = s.find(',');
if (icolon != std::string::npos) {
std::string name = stripws(s.substr(0, icolon));
if (iend != std::string::npos) {

10
src/base/xml.cpp
View file

@ -1119,12 +1119,10 @@ XML_Node* findXMLPhase(XML_Node* root,
}
for (size_t n = 0; n < root->nChildren(); n++) {
sc = vsc[n];
//if (sc->name() != "phase") {
scResult = findXMLPhase(sc, idtarget);
if (scResult) {
return scResult;
}
//}
scResult = findXMLPhase(sc, idtarget);
if (scResult) {
return scResult;
}
}
return scResult;
}

2
src/clib/ct.cpp
View file

@ -1394,7 +1394,6 @@ extern "C" {
try {
string s;
writelog("function readlog is deprecated!");
//getlog(s);
int nlog = static_cast<int>(s.size());
if (n < 0) {
return nlog;
@ -1403,7 +1402,6 @@ extern "C" {
copy(s.begin(), s.begin() + nn,
buf);
buf[min(nlog, n-1)] = '\0';
//clearlog();
return 0;
} catch (...) {
return handleAllExceptions(-1, ERR);

15
src/equil/ChemEquil.cpp
View file

@ -249,14 +249,6 @@ int ChemEquil::setInitialMoles(thermo_t& s, vector_fp& elMoleGoal,
int ChemEquil::estimateElementPotentials(thermo_t& s, vector_fp& lambda_RT,
vector_fp& elMolesGoal, int loglevel)
{
//for (k = 0; k < m_kk; k++) {
// if (m_molefractions[k] > 0.0) {
// m_molefractions[k] = fmaxx(m_molefractions[k], 0.05);
// }
//}
//s.setState_PX(s.pressure(), m_molefractions.begin());
vector_fp b(m_mm, -999.0);
vector_fp mu_RT(m_kk, 0.0);
vector_fp xMF_est(m_kk, 0.0);
@ -646,12 +638,6 @@ int ChemEquil::equilibrate(thermo_t& s, const char* XYstr,
int info = estimateEP_Brinkley(s, x, elMolesGoal);
if (info == 0) {
setToEquilState(s, x, s.temperature());
// Tempting -> However, nonideal is a problem. Turn on if not worried
// about nonideality and you are having problems with the main
// algorithm.
//if (XY == TP) {
// return 0;
//}
}
/*
@ -1554,7 +1540,6 @@ int ChemEquil::estimateEP_Brinkley(thermo_t& s, vector_fp& x,
"Jacobian is singular. \nTry adding more species, "
"changing the elemental composition slightly, \nor removing "
"unused elements.");
//return -3;
}
/*

14
src/equil/MultiPhase.cpp
View file

@ -218,7 +218,6 @@ void MultiPhase::init()
esum += m_atoms(m,k) * m_atomicNumber[m];
}
}
//m_atoms(m_eloc, k) += esum;
}
}
@ -615,10 +614,6 @@ doublereal MultiPhase::equilibrate(int XY, doublereal err,
// if 'strt' is false, the current composition will be used as
// the starting estimate; otherwise it will be estimated
// if (e) {
// cout << "e should be zero, but it is not!" << endl;
// delete e;
// }
e = new MultiPhaseEquil(this, strt);
// start with a loose error tolerance, but tighten it as we get
// close to the final temperature
@ -654,19 +649,17 @@ doublereal MultiPhase::equilibrate(int XY, doublereal err,
} else {
tnew = sqrt(Tlow*Thigh);
dt = tnew - m_temp;
//cpb = cp();
}
herr = fabs((h0 - hnow)/h0);
if (herr < err) { // || dta < 1.0e-4) {
if (herr < err) {
goto done;
}
tnew = m_temp + dt;
if (tnew < 0.0) {
tnew = 0.5*m_temp;
}
//dta = fabs(tnew - m_temp);
setTemperature(tnew);
// if the size of Delta T is not too large, use
@ -696,8 +689,8 @@ doublereal MultiPhase::equilibrate(int XY, doublereal err,
"No convergence for T");
} else if (XY == SP) {
s0 = entropy();
Tlow = 1.0; // m_Tmin; // lower bound on T
Thigh = 1.0e6; // m_Tmax; // upper bound on T
Tlow = 1.0; // lower bound on T
Thigh = 1.0e6; // upper bound on T
for (n = 0; n < maxiter; n++) {
delete e;
e = new MultiPhaseEquil(this, strt);
@ -749,7 +742,6 @@ doublereal MultiPhase::equilibrate(int XY, doublereal err,
throw CanteraError("MultiPhase::equilibrate",
"No convergence for T");
} else if (XY == TV) {
// doublereal dt = 1.0e3;
doublereal v0 = volume();
doublereal dVdP;
int n;

28
src/equil/MultiPhaseEquil.cpp
View file

@ -16,9 +16,6 @@ namespace Cantera
MultiPhaseEquil::MultiPhaseEquil(MultiPhase* mix, bool start, int loglevel) : m_mix(mix)
{
// the multi-phase mixture
// m_mix = mix;
// store some mixture parameters locally
m_nel_mix = mix->nElements();
m_nsp_mix = mix->nSpecies();
@ -524,7 +521,7 @@ doublereal MultiPhaseEquil::stepComposition(int loglevel)
if (m_work[k] < 0.0 && m_moles[k] > 0.0) {
omax = -m_moles[k]/m_work[k];
if (omax < omegamax) {
omegamax = omax; //*1.000001;
omegamax = omax;
if (omegamax < 1.0e-5) {
m_force = true;
}
@ -622,8 +619,7 @@ doublereal MultiPhaseEquil::computeReactionSteps(vector_fp& dxi)
for (k = 0; k < m_nsp; k++) {
kc = m_species[k];
if (m_mix->speciesPhaseIndex(kc) == ip) {
// bug fixed 7/12/06 DGG
stoich = nu[k]; // nu[kc];
stoich = nu[k];
psum += stoich * stoich;
}
}
@ -758,7 +754,6 @@ void MultiPhaseEquil::reportCSV(const std::string& reportFile)
VolPM.resize(nSpecies, 0.0);
tref.getMoleFractions(&mf[istart]);
tref.getPartialMolarVolumes(DATA_PTR(VolPM));
//vcs_VolPhase *volP = m_vprob->VPhaseList[iphase];
double TMolesPhase = phaseMoles(iphase);
double VolPhaseVolumes = 0.0;
@ -773,8 +768,6 @@ void MultiPhaseEquil::reportCSV(const std::string& reportFile)
fprintf(FP,"Temperature = %11.5g kelvin\n", Temp);
fprintf(FP,"Pressure = %11.5g Pascal\n", pres);
fprintf(FP,"Total Volume = %11.5g m**3\n", vol);
// fprintf(FP,"Number Basis optimizations = %d\n", m_vprob->m_NumBasisOptimizations);
// fprintf(FP,"Number VCS iterations = %d\n", m_vprob->m_Iterations);
for (size_t iphase = 0; iphase < nphase; iphase++) {
istart = m_mix->speciesIndex(0, iphase);
@ -783,9 +776,7 @@ void MultiPhaseEquil::reportCSV(const std::string& reportFile)
ThermoPhase* tp = &tref;
tp->getMoleFractions(&mf[istart]);
string phaseName = tref.name();
// vcs_VolPhase *volP = m_vprob->VPhaseList[iphase];
double TMolesPhase = phaseMoles(iphase);
//AssertTrace(TMolesPhase == m_mix->phaseMoles(iphase));
nSpecies = tref.nSpecies();
activity.resize(nSpecies, 0.0);
ac.resize(nSpecies, 0.0);
@ -859,21 +850,6 @@ void MultiPhaseEquil::reportCSV(const std::string& reportFile)
VolPM[k], VolPhaseVolumes);
}
}
#ifdef DEBUG_MODE
/*
* Check consistency: These should be equal
*/
tp->getChemPotentials(&(fe[istart]));
for (k = 0; k < nSpecies; k++) {
//if (!vcs_doubleEqual(fe[istart+k], mu[k])) {
// fprintf(FP,"ERROR: incompatibility!\n");
// fclose(FP);
// printf("ERROR: incompatibility!\n");
// exit(EXIT_FAILURE);
// }
}
#endif
}
fclose(FP);
}

8
src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -58,7 +58,6 @@ int vcs_MultiPhaseEquil::equilibrate_TV(int XY, doublereal xtarget,
int printLvl, doublereal err,
int maxsteps, int loglevel)
{
// doublereal dt = 1.0e3;
doublereal Vtarget = m_mix->volume();
if ((XY != TV) && (XY != HV) && (XY != UV) && (XY != SV)) {
throw CanteraError("vcs_MultiPhaseEquil::equilibrate_TV",
@ -546,7 +545,6 @@ int vcs_MultiPhaseEquil::equilibrate_TP(int estimateEquil,
for (size_t k = 0; k < tref.nSpecies(); k++, kGlob++) {
phaseMole += m_vprob.w[kGlob];
}
//phaseMole *= 1.0E-3;
m_mix->setPhaseMoles(ip, phaseMole);
}
@ -1409,13 +1407,7 @@ int vcs_MultiPhaseEquil::determine_PhaseStability(int iph, double& funcStab, int
* states.
*/
m_mix->uploadMoleFractionsFromPhases();
// for (int i = 0; i < m_vprob.nspecies; i++) {
// plogf("%d %15.3e\n", m_vprob.m_gibbsSpecies[i]);
//}
m_mix->getChemPotentials(DATA_PTR(m_vprob.m_gibbsSpecies));
//for (int i = 0; i < m_vprob.nspecies; i++) {
// plogf("%d %15.3e\n", m_vprob.m_gibbsSpecies[i]);
//}
double te = tickTock.secondsWC();
if (printLvl > 0) {

21
src/equil/vcs_TP.cpp
View file

@ -59,14 +59,6 @@ int VCS_SOLVE::vcs_TP(int ipr, int ip1, int maxit, double T_arg, double pres_arg
int VCS_SOLVE::vcs_evalSS_TP(int ipr, int ip1, double Temp, double pres)
{
// int i;
//double R;
/*
* At this level of the program, we are still using values
* for the free energies that have units.
*/
// R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
/*
* We need to special case VCS_UNITS_UNITLESS, here.
* cpc_ts_GStar_calc() returns units of Kelvin. Also, the temperature
@ -78,19 +70,6 @@ int VCS_SOLVE::vcs_evalSS_TP(int ipr, int ip1, double Temp, double pres)
* them back to unitless at the end of this routine.
*/
/*
* Loop over the species calculating the standard state Gibbs free
* energies. -> These are energies that only depend upon the Temperature
* and possibly on the pressure (i.e., ideal gas, etc).
*/
// HKM -> We can change this to looks over phases, calling the vcs_VolPhase
// object. Working to get rid of VCS_SPECIES_THERMO object
//for (i = 0; i < m_numSpeciesTot; ++i) {
// VCS_SPECIES_THERMO *spt = SpeciesThermo[i];
// ff[i] = R * spt->GStar_R_calc(i, Temp, pres);
//}
for (size_t iph = 0; iph < m_numPhases; iph++) {
vcs_VolPhase* vph = m_VolPhaseList[iph];
vph->setState_TP(m_temperature, m_pressurePA);

19
src/equil/vcs_VolPhase.cpp
View file

@ -148,7 +148,6 @@ vcs_VolPhase& vcs_VolPhase::operator=(const vcs_VolPhase& b)
* Do a shallow copy because we haven' figured this out.
*/
IndSpecies = b.IndSpecies;
//IndSpeciesContig = b.IndSpeciesContig;
for (size_t k = 0; k < old_num; k++) {
if (ListSpeciesPtr[k]) {
@ -539,9 +538,6 @@ void vcs_VolPhase::setMolesFromVCS(const int stateCalc,
// This is where we will start to store a better approximation
// for the mole fractions, when the phase doesn't exist.
// This is currently unimplemented.
//for (int k = 0; k < m_numSpecies; k++) {
// Xmol_[k] = 1.0 / m_numSpecies;
//}
m_existence = VCS_PHASE_EXIST_NO;
}
/*
@ -815,21 +811,6 @@ void vcs_VolPhase::_updateLnActCoeffJac()
*/
_updateMoleFractionDependencies();
_updateActCoeff();
/*
* Calculate the column of the matrix
*/
double* const np_lnActCoeffCol = np_dLnActCoeffdMolNumber[j];
for (size_t k = 0; k < m_numSpecies; k++) {
double tmp;
tmp = (ActCoeff[k] - ActCoeff_Base[k]) /
((ActCoeff[k] + ActCoeff_Base[k]) * 0.5 * deltaMoles_j);
if (fabs(tmp - np_lnActCoeffCol[k]) > 1.0E-4 * fabs(tmp) + fabs(np_lnActCoeffCol[k])) {
// printf(" we have an error\n");
}
//tmp = lnActCoeffCol[k];
}
/*
* Revert to the base case Xmol_, v_totalMoles
*/

1
src/equil/vcs_equilibrate.cpp
View file

@ -158,7 +158,6 @@ int vcs_equilibrate_1(MultiPhase& s, int ixy,
}
} else {
throw CanteraError("equilibrate","unsupported option");
//return -1.0;
}
} else {
throw CanteraError("vcs_equilibrate_1", "unknown solver");

2
src/equil/vcs_inest.cpp
View file

@ -25,8 +25,6 @@ void VCS_SOLVE::vcs_inest(double* const aw, double* const sa, double* const sm,
size_t nspecies = m_numSpeciesTot;
size_t nrxn = m_numRxnTot;
// double *molNum = VCS_DATA_PTR(m_molNumSpecies_old);
/*
* CALL ROUTINE TO SOLVE MAX(CC*molNum) SUCH THAT AX*molNum = BB
* AND molNum(I) .GE. 0.0

3
src/equil/vcs_phaseStability.cpp
View file

@ -90,7 +90,6 @@ bool VCS_SOLVE::vcs_popPhasePossible(const size_t iphasePop) const
* We loop through the regular reaction looking for a reaction that can pop the
* component.
*/
//printf("WE are here at new logic - CHECK\n");
for (size_t jrxn = 0; jrxn < m_numRxnRdc; jrxn++) {
bool foundJrxn = false;
// First, if the component is a product of the reaction
@ -105,7 +104,6 @@ bool VCS_SOLVE::vcs_popPhasePossible(const size_t iphasePop) const
}
}
if (foundJrxn) {
//printf("We have found a component phase pop! CHECK1 \n");
return true;
}
}
@ -126,7 +124,6 @@ bool VCS_SOLVE::vcs_popPhasePossible(const size_t iphasePop) const
}
}
if (foundJrxn) {
//printf("We have found a component phase pop! CHECK2 \n");
return true;
}
}

3
src/equil/vcs_prob.cpp
View file

@ -261,7 +261,6 @@ void VCS_PROB::prob_report(int print_lvl)
plogf(" Target_kmol ElemType ElActive\n");
double fac = 1.0;
if (m_VCS_UnitsFormat == VCS_UNITS_MKS) {
//fac = 1.0E3;
fac = 1.0;
}
for (size_t i = 0; i < ne; ++i) {
@ -406,7 +405,6 @@ void VCS_PROB::reportCSV(const std::string& reportFile)
for (size_t iphase = 0; iphase < NPhase; iphase++) {
size_t istart = iK;
vcs_VolPhase* volP = VPhaseList[iphase];
//const Cantera::ThermoPhase *tptr = volP->ptrThermoPhase();
size_t nSpeciesPhase = volP->nSpecies();
volPM.resize(nSpeciesPhase, 0.0);
volP->sendToVCS_VolPM(VCS_DATA_PTR(volPM));
@ -439,7 +437,6 @@ void VCS_PROB::reportCSV(const std::string& reportFile)
size_t nSpeciesPhase = volP->nSpecies();
volP->sendToVCS_VolPM(VCS_DATA_PTR(volPM));
double TMolesPhase = volP->totalMoles();
//AssertTrace(TMolesPhase == m_mix->phaseMoles(iphase));
activity.resize(nSpeciesPhase, 0.0);
ac.resize(nSpeciesPhase, 0.0);

6
src/equil/vcs_rxnadj.cpp
View file

@ -707,9 +707,6 @@ double VCS_SOLVE::vcs_line_search(const size_t irxn, const double dx_orig)
if (dx_orig > 0.0) {
dx = 0.0;
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
//plogf(" --- %s :Warning possible error dx>0 dg > 0\n", SpName[kspec]);
}
sprintf(ANOTE, "Rxn reduced to zero step size in line search: dx>0 dg > 0");
#endif
return dx;
@ -718,9 +715,6 @@ double VCS_SOLVE::vcs_line_search(const size_t irxn, const double dx_orig)
if (dx_orig < 0.0) {
dx = 0.0;
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
//plogf(" --- %s :Warning possible error dx<0 dg < 0\n", SpName[kspec]);
}
sprintf(ANOTE, "Rxn reduced to zero step size in line search: dx<0 dg < 0");
#endif
return dx;

4
src/equil/vcs_setMolesLinProg.cpp
View file

@ -187,10 +187,6 @@ int VCS_SOLVE::vcs_setMolesLinProg()
}
}
// set the moles of the phase objects to match
// updateMixMoles();
// Update the phase objects with the contents of the m_molNumSpecies_old vector
// vcs_updateVP(0);
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);

1
src/equil/vcs_solve.cpp
View file

@ -91,7 +91,6 @@ void VCS_SOLVE::vcs_initSizes(const size_t nspecies0, const size_t nelements,
" Number of species is nonpositive\n");
}
//vcs_priv_init(this);
m_VCS_UnitsFormat = VCS_UNITS_UNITLESS;
/*

32
src/equil/vcs_solve_TP.cpp
View file

@ -602,7 +602,6 @@ L_MAINLOOP_ALL_SPECIES:
if (resurrect) {
bool phaseResurrected = false;
if (Vphase->exists() == VCS_PHASE_EXIST_NO) {
//Vphase->setExistence(1);
phaseResurrected = true;
}
@ -1913,18 +1912,6 @@ L_RETURN_BLOCK_B:
* with this information.
*/
vcs_updateVP(VCS_STATECALC_OLD);
/*
* Store the final Delta G values for each non-component species
* in the species slot rather than the reaction slot
*/
// kspec = m_numSpeciesTot;
// i = m_numRxnTot;
//for (irxn = 0; irxn < m_numRxnTot; ++irxn) {
// --kspec;
// --i;
// m_deltaGRxn_new[kspec] = m_deltaGRxn_new[i];
//}
// vcs_dzero(VCS_DATA_PTR(m_deltaGRxn_new), m_numComponents);
/*
* Evaluate the final mole fractions
* storing them in wt[]
@ -2015,7 +2002,6 @@ double VCS_SOLVE::vcs_minor_alt_calc(size_t kspec, size_t irxn, bool* do_delete
* get the diagonal of the activity coefficient jacobian
*/
s = m_np_dLnActCoeffdMolNum[kspec][kspec] / (m_tPhaseMoles_old[iph]);
// s *= (m_tPhaseMoles_old[iph]);
/*
* We fit it to a power law approximation of the activity coefficient
*
@ -2043,7 +2029,6 @@ double VCS_SOLVE::vcs_minor_alt_calc(size_t kspec, size_t irxn, bool* do_delete
tmp = 200.;
}
wTrial = w_kspec * exp(tmp);
// wTrial = w_kspec * exp(-dg_irxn);
molNum_kspec_new = wTrial;
@ -2260,7 +2245,6 @@ int VCS_SOLVE::vcs_delete_species(const size_t kspec)
void VCS_SOLVE::vcs_reinsert_deleted(size_t kspec)
{
// int irxn = kspec - m_numComponents;
size_t iph = m_phaseID[kspec];
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
@ -3321,7 +3305,6 @@ L_END_LOOP:
for (size_t j = 0; j < ncTrial; j++) {
plogf(" %10.10s", m_speciesName[j].c_str());
}
//plogf("| m_scSize");
plogf("\n");
for (size_t i = 0; i < m_numRxnTot; i++) {
plogf(" --- %3d ", m_indexRxnToSpecies[i]);
@ -3334,7 +3317,6 @@ L_END_LOOP:
for (size_t j = 0; j < ncTrial; j++) {
plogf(" %+7.3f", m_stoichCoeffRxnMatrix[i][j]);
}
//plogf(" | %6.2f", m_scSize[i]);
plogf("\n");
}
@ -4162,8 +4144,6 @@ double VCS_SOLVE::vcs_tmoles()
for (size_t i = 0; i < m_numPhases; i++) {
sum += m_tPhaseMoles_old[i];
vcs_VolPhase* Vphase = m_VolPhaseList[i];
// Took out because we aren't updating mole fractions in Vphase
// Vphase->TMoles = m_tPhaseMoles_old[i];
if (m_tPhaseMoles_old[i] == 0.0) {
Vphase->setTotalMoles(0.0);
} else {
@ -4469,7 +4449,6 @@ void VCS_SOLVE::vcs_deltag(const int l, const bool doDeleted,
* This can probably be solved by successive iteration.
* This should be implemented.
*/
//alterZeroedPhases = false;
if (alterZeroedPhases && false) {
for (size_t iph = 0; iph < m_numPhases; iph++) {
bool lneed = false;
@ -4560,7 +4539,6 @@ void VCS_SOLVE::vcs_printDeltaG(const int stateCalc)
for (size_t j = 0; j < m_numComponents; j++) {
plogf("%-10.10s", m_speciesName[j].c_str());
}
//plogf("| m_scSize");
plogf("\n");
for (size_t i = 0; i < m_numRxnTot; i++) {
plogf(" --- %3d ", m_indexRxnToSpecies[i]);
@ -4573,7 +4551,6 @@ void VCS_SOLVE::vcs_printDeltaG(const int stateCalc)
for (size_t j = 0; j < m_numComponents; j++) {
plogf(" %6.2f", m_stoichCoeffRxnMatrix[i][j]);
}
//plogf(" | %6.2f", m_scSize[i]);
plogf("\n");
}
plogf(" ");
@ -4843,8 +4820,6 @@ void VCS_SOLVE::vcs_switch_pos(const bool ifunc, const size_t k1, const size_t k
#endif
pv1->setSpGlobalIndexVCS(kp1, k2);
pv2->setSpGlobalIndexVCS(kp2, k1);
//pv1->IndSpecies[kp1] = k2;
//pv2->IndSpecies[kp2] = k1;
std::swap(m_speciesName[k1], m_speciesName[k2]);
std::swap(m_molNumSpecies_old[k1], m_molNumSpecies_old[k2]);
std::swap(m_speciesUnknownType[k1], m_speciesUnknownType[k2]);
@ -4904,13 +4879,6 @@ void VCS_SOLVE::vcs_switch_pos(const bool ifunc, const size_t k1, const size_t k
std::swap(m_deltaGRxn_new[i1], m_deltaGRxn_new[i2]);
std::swap(m_deltaGRxn_old[i1], m_deltaGRxn_old[i2]);
std::swap(m_deltaGRxn_tmp[i1], m_deltaGRxn_tmp[i2]);
/*
* We don't want to swap ir[], because the values of ir should
* stay the same after the swap
*
* vcs_isw(ir, i1, i2);
*/
}
}

18
src/equil/vcs_solve_phaseStability.cpp
View file

@ -134,21 +134,6 @@ int VCS_SOLVE::vcs_PS(VCS_PROB* vprob, int iphase, int printLvl, double& feStabl
*/
vcs_redim_TP();
/*
vcs_VolPhase *Vphase = m_VolPhaseList[iphase];
std::vector<double> mfPop = Vphase->moleFractions();
int nsp = Vphase->nSpecies();
vcs_VolPhase *VPphase = vprob->VPhaseList[iphase];
int kstart = Vphase->spGlobalIndexVCS(0);
for (int k = 0; k < nsp; k++) {
vprob->mf[kstart + k] = mfPop[k];
}
VPphase->setMoleFractionsState(Vphase->totalMoles(),
VCS_DATA_PTR(Vphase->moleFractions()),
VCS_STATECALC_TMP);
*/
vcs_prob_update(vprob);
/*
* Return the convergence success flag.
@ -162,7 +147,6 @@ int VCS_SOLVE::vcs_solve_phaseStability(const int iph, const int ifunc,
{
double test = -1.0E-10;
bool usedZeroedSpecies;
// std::vector<size_t> phasePopPhaseIDs(0);
int iStab = 0;
std::vector<double> sm(m_numElemConstraints*m_numElemConstraints, 0.0);
@ -187,8 +171,6 @@ int VCS_SOLVE::vcs_solve_phaseStability(const int iph, const int ifunc,
vcs_printDeltaG(VCS_STATECALC_OLD);
}
vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_Deficient), VCS_DATA_PTR(m_deltaGRxn_old), m_numRxnRdc);
// phasePopPhaseIDs.clear();
// vcs_popPhaseID(phasePopPhaseIDs);
funcVal = vcs_phaseStabilityTest(iph);
if (funcVal > 0.0) {
iStab = 1;

1
src/fortran/fctxml.cpp
View file

@ -310,7 +310,6 @@ extern "C" {
for (int i = 0; i < nv; i++) {
data[i] = v[i];
}
//n = nv;
} catch (...) {
return handleAllExceptions(-1, ERR);
}

1
src/kinetics/AqueousKinetics.cpp
View file

@ -140,7 +140,6 @@ void AqueousKinetics::updateKc()
// compute Delta G^0 for all reversible reactions
m_rxnstoich.getRevReactionDelta(m_ii, &m_grt[0], &m_rkcn[0]);
//doublereal logStandConc = m_kdata->m_logStandConc;
doublereal rrt = 1.0/(GasConstant * thermo().temperature());
for (size_t i = 0; i < m_nrev; i++) {
size_t irxn = m_revindex[i];

40
src/kinetics/InterfaceKinetics.cpp
View file

@ -232,7 +232,6 @@ void InterfaceKinetics::updateKc()
{
fill(m_rkcn.begin(), m_rkcn.end(), 0.0);
//static vector_fp mu(nTotalSpecies());
if (m_nrev > 0) {
/*
* Get the vector of standard state electrochemical potentials for species in the Interfacial
@ -278,15 +277,12 @@ void InterfaceKinetics::checkPartialEquil()
doublereal rt = GasConstant*thermo(0).temperature();
cout << "T = " << thermo(0).temperature() << " " << rt << endl;
size_t nsp, ik=0;
//doublereal rt = GasConstant*thermo(0).temperature();
// doublereal rrt = 1.0/rt;
doublereal delta;
for (size_t n = 0; n < nPhases(); n++) {
thermo(n).getChemPotentials(DATA_PTR(dmu) + m_start[n]);
nsp = thermo(n).nSpecies();
for (size_t k = 0; k < nsp; k++) {
delta = Faraday * m_phi[n] * thermo(n).charge(k);
//cout << thermo(n).speciesName(k) << " " << (delta+dmu[ik])/rt << " " << dmu[ik]/rt << endl;
dmu[ik] += delta;
ik++;
}
@ -431,7 +427,6 @@ void InterfaceKinetics::applyButlerVolmerCorrection(doublereal* const kf)
for (size_t i = 0; i < m_beta.size(); i++) {
size_t irxn = m_ctrxn[i];
eamod = m_beta[i]*m_rwork[irxn];
// if (eamod != 0.0 && m_E[irxn] != 0.0) {
if (eamod != 0.0) {
#ifdef DEBUG_KIN_MODE
ea = GasConstant * m_E[irxn];
@ -529,16 +524,11 @@ void InterfaceKinetics::updateROP()
// multiply ropf by concentration products
m_rxnstoich.multiplyReactants(DATA_PTR(m_conc), DATA_PTR(m_ropf));
//m_reactantStoich.multiply(m_conc.begin(), ropf.begin());
// for reversible reactions, multiply ropr by concentration
// products
m_rxnstoich.multiplyRevProducts(DATA_PTR(m_conc),
DATA_PTR(m_ropr));
//m_revProductStoich.multiply(m_conc.begin(), ropr.begin());
// do global reactions
//m_globalReactantStoich.power(m_conc.begin(), ropf.begin());
for (size_t j = 0; j != m_ii; ++j) {
m_ropnet[j] = m_ropf[j] - m_ropr[j];
@ -617,9 +607,6 @@ void InterfaceKinetics::getDeltaGibbs(doublereal* deltaG)
for (size_t n = 0; n < nPhases(); n++) {
thermo(n).getChemPotentials(DATA_PTR(m_grt) + m_start[n]);
}
//for (n = 0; n < m_grt.size(); n++) {
// cout << n << "G_RT = " << m_grt[n] << endl;
//}
/*
* Use the stoichiometric manager to find deltaG for each
@ -843,33 +830,6 @@ void InterfaceKinetics::setIOFlag(int ioFlag)
}
}
// void InterfaceKinetics::
// addGlobalReaction(const ReactionData& r) {
// int iloc;
// // install rate coeff calculator
// vector_fp rp = r.rateCoeffParameters;
// int ncov = r.cov.size();
// for (int m = 0; m < ncov; m++) rp.push_back(r.cov[m]);
// iloc = m_rates.install( reactionNumber(),
// r.rateCoeffType, rp.size(),
// rp.begin() );
// // store activation energy
// m_E.push_back(r.rateCoeffParameters[2]);
// // add constant term to rate coeff value vector
// m_rfn.push_back(r.rateCoeffParameters[0]);
// int nr = r.order.size();
// vector_fp ordr(nr);
// for (int n = 0; n < nr; n++) {
// ordr[n] = r.order[n] - r.rstoich[n];
// }
// m_globalReactantStoich.add( reactionNumber(),
// r.reactants, ordr);
// registerReaction( reactionNumber(), GLOBAL_RXN, iloc);
// }
void InterfaceKinetics::installReagents(const ReactionData& r)
{

49
src/kinetics/ReactionPath.cpp
View file

@ -148,12 +148,6 @@ vector_int ReactionPathDiagram::reactions()
void ReactionPathDiagram::add(ReactionPathDiagram& d)
{
// doublereal f1, f2;
// int nnodes = nNodes();
// if (nnodes != d.nNodes()) {
// throw CanteraError("ReactionPathDiagram::add",
// "number of nodes must be the same");
// }
size_t np = nPaths();
size_t n, k1, k2;
Path* p = 0;
@ -210,10 +204,8 @@ void ReactionPathDiagram::writeData(ostream& s)
k2 = m_speciesNumber[i2];
f1 = flow(k1, k2);
f2 = flow(k2, k1);
//if (f1 > 0.001 || f2 > 0.001) {
s << m_nodes[k1]->name << " " << m_nodes[k2]->name
<< " " << f1 << " " << -f2 << endl;
//}
}
}
}
@ -221,7 +213,6 @@ void ReactionPathDiagram::writeData(ostream& s)
void ReactionPathDiagram::exportToDot(ostream& s)
{
doublereal flxratio, flmax = 0.0, lwidth;
//s.flags(std::ios_base::showpoint+std::ios_base::fixed);
s.precision(3);
// a directed graph
@ -238,7 +229,6 @@ void ReactionPathDiagram::exportToDot(ostream& s)
<< endl;
}
//s << "color = white;" << endl;
if (dot_options != "") {
s << dot_options << endl;
}
@ -380,17 +370,16 @@ void ReactionPathDiagram::exportToDot(ostream& s)
lwidth = 1.0 - 4.0 * log10(flxratio/threshold)/log10(threshold)
+ 1.0;
s << "[fontname=\""+m_font+"\", style=\"setlinewidth("
//<< 1.0 - arrow_width*flxratio
<< lwidth
<< ")\"";
s << ", arrowsize="
<< std::min(6.0, 0.5*lwidth); // 1 - arrow_width*flxratio;
<< std::min(6.0, 0.5*lwidth);
} else {
s << ", style=\"setlinewidth("
<< arrow_width << ")\"";
s << ", arrowsize=" << flxratio + 1;
}
doublereal hue = 0.7; //2.0/(1.0 + pow(log10(flxratio),2)) ;
doublereal hue = 0.7;
doublereal bright = 0.9;
s << ", color=" << "\"" << hue << ", " << flxratio + 0.5
<< ", " << bright << "\"" << endl;
@ -412,12 +401,11 @@ void ReactionPathDiagram::exportToDot(ostream& s)
for (; b != m_nodes.end(); ++b) {
if (b->second->visible) {
s << "s" << b->first << " [ fontname=\""+m_font+"\", label=\"" << b->second->name
//<< " \\n " << b->second->value
<< "\"];" << endl;
}
}
s << " label = " << "\"" << "Scale = "
<< flmax << "\\l " << title << "\";" << endl; //created with Cantera (www.cantera.org)\\l\";"
<< flmax << "\\l " << title << "\";" << endl;
s << " fontname = \""+m_font+"\";" << endl << "}" << endl;
}
@ -675,24 +663,14 @@ void ReactionPathBuilder::findElements(Kinetics& kin)
int ReactionPathBuilder::init(ostream& logfile, Kinetics& kin)
{
//m_warn.clear();
m_transfer.clear();
//const Kinetics::thermo_t& ph = kin.thermo();
m_elementSymbols.clear();
findElements(kin);
//m_nel = ph.nElements();
m_ns = kin.nTotalSpecies(); //ph.nSpecies();
m_ns = kin.nTotalSpecies();
m_nr = kin.nReactions();
//for (m = 0; m < m_nel; m++) {
// m_elementSymbols.push_back(ph.elementName(m));
//}
// all reactants / products, even ones appearing on both sides
// of the reaction
// mod 8/18/01 dgg
vector<vector<size_t> > allProducts;
vector<vector<size_t> > allReactants;
for (size_t i = 0; i < m_nr; i++) {
@ -749,7 +727,6 @@ int ReactionPathBuilder::init(ostream& logfile, Kinetics& kin)
}
size_t nrnet = m_reac[i].size();
// int npnet = m_prod[i].size();
// compute number of atoms of each element in each reaction,
// excluding molecules that appear on both sides of the
@ -759,7 +736,7 @@ int ReactionPathBuilder::init(ostream& logfile, Kinetics& kin)
for (n = 0; n < nrnet; n++) {
k = m_reac[i][n];
for (size_t m = 0; m < m_nel; m++) {
m_elatoms(m,i) += m_atoms(k,m); //ph.nAtoms(k,m);
m_elatoms(m,i) += m_atoms(k,m);
}
}
}
@ -769,7 +746,7 @@ int ReactionPathBuilder::init(ostream& logfile, Kinetics& kin)
m_sgroup.resize(m_ns);
for (size_t j = 0; j < m_ns; j++) {
for (size_t m = 0; m < m_nel; m++) {
comp[m] = int(m_atoms(j,m)); //ph.nAtoms(j,m));
comp[m] = int(m_atoms(j,m));
}
m_sgroup[j] = Group(comp);
}
@ -792,7 +769,6 @@ int ReactionPathBuilder::init(ostream& logfile, Kinetics& kin)
nar = 0;
nap = 0;
for (size_t j = 0; j < nr; j++) {
// if (ph.nAtoms(m_reac[i][j],m) > 0) nar++;
if (m_atoms(m_reac[i][j],m) > 0) {
nar++;
}
@ -816,8 +792,6 @@ int ReactionPathBuilder::init(ostream& logfile, Kinetics& kin)
string reactionLabel(size_t i, size_t kr, size_t nr,
const std::vector<size_t>& slist, const Kinetics& s)
{
//int np = s.nPhases();
string label = "";
for (size_t l = 0; l < nr; l++) {
if (l != kr) {
@ -842,8 +816,7 @@ int ReactionPathBuilder::build(Kinetics& s, const string& element,
doublereal threshold = 0.0;
bool fwd_incl, rev_incl, force_incl;
// const Kinetics::thermo_t& ph = s.thermo();
size_t m = m_enamemap[element]-1; //ph.elementIndex(element);
size_t m = m_enamemap[element]-1;
r.element = element;
if (m == npos) {
@ -853,14 +826,6 @@ int ReactionPathBuilder::build(Kinetics& s, const string& element,
s.getFwdRatesOfProgress(DATA_PTR(m_ropf));
s.getRevRatesOfProgress(DATA_PTR(m_ropr));
//ph.getMoleFractions(m_x.begin());
//doublereal sum = 0.0;
//for (k = 0; k < kk; k++) {
// sum += m_x[k] * ph.nAtoms(k,m);
//}
//sum *= ph.molarDensity();
// species explicitly included or excluded
vector<string>& in_nodes = r.included();
vector<string>& out_nodes = r.excluded();

14
src/kinetics/importKinetics.cpp
View file

@ -91,7 +91,6 @@ void checkRxnElementBalance(Kinetics& kin,
bal.clear();
balp.clear();
balr.clear();
//cout << "checking " << rdata.equation << endl;
size_t np = rdata.products.size();
// iterate over the products
@ -104,22 +103,17 @@ void checkRxnElementBalance(Kinetics& kin,
for (size_t m = 0; m < ph.nElements(); m++) {
bal[ph.elementName(m)] += kstoich*ph.nAtoms(klocal,m);
balp[ph.elementName(m)] += kstoich*ph.nAtoms(klocal,m);
//cout << "product species " << ph.speciesName(klocal) << " has " << ph.nAtoms(klocal,m)
// << " atoms of " << ph.elementName(m) << " and kstoich = " << kstoich << endl;
}
}
for (size_t index = 0; index < rdata.reactants.size(); index++) {
size_t kr = rdata.reactants[index];
size_t n = kin.speciesPhaseIndex(kr);
//klocal = kr - kin.start(n);
size_t klocal = kr - kin.kineticsSpeciesIndex(0,n);
kstoich = rdata.rstoich[index];
const ThermoPhase& ph = kin.speciesPhase(kr);
for (size_t m = 0; m < ph.nElements(); m++) {
bal[ph.elementName(m)] -= kstoich*ph.nAtoms(klocal,m);
balr[ph.elementName(m)] += kstoich*ph.nAtoms(klocal,m);
//cout << "reactant species " << ph.speciesName(klocal) << " has " << ph.nAtoms(klocal,m)
// << " atoms of " << ph.elementName(m) << " and kstoich = " << kstoich << endl;
}
}
@ -211,7 +205,6 @@ bool getReagents(const XML_Node& rxn, Kinetics& kin, int rp,
stoich.push_back(stch);
ord = doublereal(stch);
order.push_back(ord);
//cout << key[n] << " " << isp << " " << stch << endl;
/*
* Needed to process reaction orders below.
@ -452,11 +445,11 @@ static void getEfficiencies(const XML_Node& eff, Kinetics& kin,
getPairs(eff, key, val);
string nm;
string phse = kin.thermo(0).id();
for (size_t n = 0; n < key.size(); n++) { // ; bb != ee; ++bb) {
nm = key[n];// bb->first;
for (size_t n = 0; n < key.size(); n++) {
nm = key[n];
size_t k = kin.kineticsSpeciesIndex(nm, phse);
if (k != npos) {
rdata.thirdBodyEfficiencies[k] = fpValue(val[n]); // bb->second;
rdata.thirdBodyEfficiencies[k] = fpValue(val[n]);
} else if (!rules.skipUndeclaredThirdBodies) {
throw CanteraError("getEfficiencies", "Encountered third-body "
"efficiency for undefined species \"" + nm + "\"\n"
@ -1018,7 +1011,6 @@ bool buildSolutionFromXML(XML_Node& root, const std::string& id,
{
XML_Node* x;
x = get_XML_NameID(nm, string("#")+id, &root);
// x = get_XML_Node(string("#")+id, &root);
if (!x) {
return false;
}

6
src/kinetics/solveSP.cpp
View file

@ -185,10 +185,6 @@ int solveSP::solveSurfProb(int ifunc, doublereal time_scale, doublereal TKelvin,
// Calculate the largest species in each phase
evalSurfLarge(DATA_PTR(m_CSolnSP));
/*
* Get the net production rate of all species in the kinetics manager.
*/
// m_kin->getNetProductionRates(DATA_PTR(m_netProductionRatesSave));
if (m_ioflag) {
print_header(m_ioflag, ifunc, time_scale, true, reltol, abstol,
@ -531,8 +527,6 @@ void solveSP::fun_eval(doublereal* resid, const doublereal* CSoln,
kindexSP = m_numTotSurfSpecies;
for (isp = 0; isp < m_numBulkPhasesSS; isp++) {
doublereal* XBlk = DATA_PTR(m_numEqn1);
//ThermoPhase *THptr = m_bulkPhasePtrs[isp];
//THptr->getMoleFractions(XBlk);
nsp = m_nSpeciesSurfPhase[isp];
size_t surfPhaseIndex = m_indexKinObjSurfPhase[isp];
InterfaceKinetics* m_kin = m_objects[isp];

2
src/matlab/ctmethods.cpp
View file

@ -89,8 +89,6 @@ extern "C" {
void mexFunction(int nlhs, mxArray* plhs[],
int nrhs, const mxArray* prhs[])
{
// mexPrintf("Number of lhs = %d\n", nlhs);
// mexPrintf("number of rhs = %d\n", nrhs);
// create a log writer for error messages if this is the
// first MATLAB function call
initLogger();

2
src/matlab/flowdevicemethods.cpp
View file

@ -2,8 +2,6 @@
#include "clib/ctreactor.h"
#include "clib/ct.h"
//const double Undef = -999.123;
void flowdevicemethods(int nlhs, mxArray* plhs[],
int nrhs, const mxArray* prhs[])
{

2
src/matlab/reactornetmethods.cpp
View file

@ -6,8 +6,6 @@
#include "clib/ct.h"
#include "ctmatutils.h"
//const double Undef = -999.123;
void reactornetmethods(int nlhs, mxArray* plhs[],
int nrhs, const mxArray* prhs[])
{

2
src/matlab/wallmethods.cpp
View file

@ -6,8 +6,6 @@
#include "clib/ct.h"
#include "ctmatutils.h"
//const double Undef = -999.123;
void wallmethods(int nlhs, mxArray* plhs[],
int nrhs, const mxArray* prhs[])
{

35
src/numerics/BEulerInt.cpp
View file

@ -261,12 +261,6 @@ void BEulerInt::setSolnWeights()
{
int i;
if (m_itol == 1) {
/*
* Adjust the atol vector if we are using vector
* atol conditions.
*/
// m_func->adjustAtol(m_abstol);
for (i = 0; i < m_neq; i++) {
m_ewt[i] = m_abstol[i] + m_reltol * 0.5 *
(fabs(m_y_n[i]) + fabs(m_y_pred_n[i]));
@ -532,10 +526,6 @@ void BEulerInt::beuler_jac(GeneralMatrix& J, double* const f,
* Call the function to get a jacobian.
*/
m_func->evalJacobian(time_curr, delta_t_n, CJ, y, ydot, J, f);
#ifdef DEBUG_HKM
//double dddd = J(89, 89);
//checkFinite(dddd);
#endif
m_nJacEval++;
m_nfe++;
} else {
@ -595,7 +585,6 @@ void BEulerInt::beuler_jac(GeneralMatrix& J, double* const f,
col_j = (double*) J.ptrColumn(j);
ysave = y[j];
dy = dyVector[j];
//dy = fmaxx(1.0E-6 * m_ewt[j], fabs(ysave)*1.0E-7);
y[j] = ysave + dy;
dy = y[j] - ysave;
@ -613,7 +602,6 @@ void BEulerInt::beuler_jac(GeneralMatrix& J, double* const f,
for (i = 0; i < m_neq; i++) {
diff = subtractRD(m_wksp[i], f[i]);
col_j[i] = diff / dy;
//col_j[i] = (m_wksp[i] - f[i])/dy;
}
y[j] = ysave;
@ -1665,11 +1653,6 @@ int BEulerInt::dampStep(double time_curr, const double* y0,
*/
for (j = 0; j < m_neq; j++) {
y1[j] = y0[j] + ff*step0[j];
// HKM setting intermediate y's to zero was a tossup.
// slightly different, equivalent results
//#ifdef DEBUG_HKM
// y1[j] = MAX(0.0, y1[j]);
//#endif
}
calc_ydot(m_order, y1, ydot1);
@ -1866,24 +1849,6 @@ int BEulerInt::solve_nonlinear_problem(double* const y_comm,
}
}
// If we are converged, then let's use the best solution possible
// for an end result. We did a resolve in dampStep(). Let's update
// the solution to reflect that.
// HKM 5/16 -> Took this out, since if the last step was a
// damped step, then adding stp1[j] is undamped, and
// may lead to oscillations. It kind of defeats the
// purpose of dampStep() anyway.
// if (m == 1) {
// for (int j = 0; j < m_neq; j++) {
// y_new[j] += stp1[j];
// HKM setting intermediate y's to zero was a tossup.
// slightly different, equivalent results
// #ifdef DEBUG_HKM
// y_new[j] = MAX(0.0, y_new[j]);
// #endif
// }
// }
bool m_filterIntermediate = false;
if (m_filterIntermediate) {
if (m == 0) {

1
src/numerics/BandMatrix.cpp
View file

@ -338,7 +338,6 @@ doublereal BandMatrix::rcond(doublereal a1norm)
throw CanteraError("BandMatrix::rcond()", "matrix isn't factored correctly");
}
// doublereal anorm = oneNorm();
size_t ldab = (2 *m_kl + m_ku + 1);
int rinfo = 0;
rcond = ct_dgbcon('1', m_n, m_kl, m_ku, DATA_PTR(ludata), ldab, DATA_PTR(m_ipiv), a1norm, DATA_PTR(work_),

2
src/numerics/CVodeInt.cpp
View file

@ -255,8 +255,6 @@ void CVodeInt::reinitialize(double t0, FuncEval& func)
m_iopt[MAXORD] = m_maxord;
m_ropt[HMAX] = m_hmax;
//if (m_cvode_mem) CVodeFree(m_cvode_mem);
// pass a pointer to func in m_data
m_data = (void*)&func;
int result;

13
src/numerics/CVodesIntegrator.cpp
View file

@ -111,9 +111,6 @@ CVodesIntegrator::CVodesIntegrator() :
m_mupper(0), m_mlower(0),
m_sens_ok(false)
{
//m_ropt.resize(OPT_SIZE,0.0);
//m_iopt = new long[OPT_SIZE];
//fill(m_iopt, m_iopt+OPT_SIZE,0);
}
CVodesIntegrator::~CVodesIntegrator()
@ -131,8 +128,6 @@ CVodesIntegrator::~CVodesIntegrator()
N_VDestroy_Serial(m_abstol);
}
delete m_fdata;
//delete[] m_iopt;
}
double& CVodesIntegrator::solution(size_t k)
@ -327,7 +322,6 @@ void CVodesIntegrator::initialize(double t0, FuncEval& func)
delete m_fdata;
m_fdata = new FuncData(&func, func.nparams());
//m_data = (void*)&func;
flag = CVodeSetUserData(m_cvode_mem, (void*)m_fdata);
if (flag != CV_SUCCESS) {
throw CVodesErr("CVodeSetUserData failed.");
@ -345,13 +339,7 @@ void CVodesIntegrator::reinitialize(double t0, FuncEval& func)
{
m_t0 = t0;
m_time = t0;
//try {
func.getInitialConditions(m_t0, m_neq, NV_DATA_S(m_y));
//}
//catch (CanteraError) {
//showErrors();
//error("Teminating execution");
//}
int result;
@ -432,7 +420,6 @@ int CVodesIntegrator::nEvals() const
long int ne;
CVodeGetNumRhsEvals(m_cvode_mem, &ne);
return ne;
//return m_iopt[NFE];
}
double CVodesIntegrator::sensitivity(size_t k, size_t p)

2
src/numerics/DenseMatrix.cpp
View file

@ -94,7 +94,7 @@ void DenseMatrix::mult(const double* b, double* prod) const
{
ct_dgemv(ctlapack::ColMajor, ctlapack::NoTranspose,
static_cast<int>(nRows()),
static_cast<int>(nRows()), 1.0, ptrColumn(0), //begin(),
static_cast<int>(nRows()), 1.0, ptrColumn(0),
static_cast<int>(nRows()), b, 1, 0.0, prod, 1);
}

8
src/numerics/Func1.cpp
View file

@ -239,20 +239,17 @@ string Pow1::write(const std::string& arg) const
string Const1::write(const std::string& arg) const
{
//cout << "Const1" << endl;
return fp2str(m_c);
}
string Ratio1::write(const std::string& arg) const
{
//cout << "Ratio1" << endl;
return "\\frac{" + m_f1->write(arg) + "}{"
+ m_f2->write(arg) + "}";
}
string Product1::write(const std::string& arg) const
{
//cout << "Product1" << endl;
string s = m_f1->write(arg);
if (m_f1->order() < order()) {
s = "\\left(" + s + "\\right)";
@ -266,7 +263,6 @@ string Product1::write(const std::string& arg) const
string Sum1::write(const std::string& arg) const
{
//cout << "Sum1" << endl;
string s1 = m_f1->write(arg);
string s2 = m_f2->write(arg);
if (s2[0] == '-') {
@ -278,7 +274,6 @@ string Sum1::write(const std::string& arg) const
string Diff1::write(const std::string& arg) const
{
//cout << "Diff1" << endl;
string s1 = m_f1->write(arg);
string s2 = m_f2->write(arg);
if (s2[0] == '-') {
@ -290,14 +285,12 @@ string Diff1::write(const std::string& arg) const
string Composite1::write(const std::string& arg) const
{
//cout << "Composite1" << endl;
string g = m_f2->write(arg);
return m_f1->write(g);
}
string TimesConstant1::write(const std::string& arg) const
{
//cout << "TimesConstant1" << endl;
string s = m_f1->write(arg);
if (m_f1->order() < order()) {
s = "\\left(" + s + "\\right)";
@ -317,7 +310,6 @@ string TimesConstant1::write(const std::string& arg) const
string PlusConstant1::write(const std::string& arg) const
{
//cout << "PlusConstant1" << endl;
if (m_c == 0.0) {
return m_f1->write(arg);
}

1
src/numerics/IDA_Solver.cpp
View file

@ -109,7 +109,6 @@ extern "C" {
doublereal* const* colPts = Jac->cols;
Cantera::IDA_Solver* s = d->m_solver;
double delta_t = s->getCurrentStepFromIDA();
// printf(" delta_t = %g 1/cj = %g\n", delta_t, 1.0/c_j);
f->evalJacobianDP(t, delta_t, c_j, ydata, ydotdata, colPts, rdata);
return 0;
}

30
src/numerics/NonlinearSolver.cpp
View file

@ -188,8 +188,6 @@ NonlinearSolver::NonlinearSolver(ResidJacEval* func) :
m_ewt[i] = atolk_[i];
}
// jacCopyPtr_->resize(neq_, 0.0);
deltaX_CP_.resize(neq_, 0.0);
Jd_.resize(neq_, 0.0);
deltaX_trust_.resize(neq_, 1.0);
@ -1133,7 +1131,6 @@ int NonlinearSolver::doAffineNewtonSolve(const doublereal* const y_curr, const
return info;
}
// doublereal *JTF = delta_y;
vector_fp delyH(neq_);
// First recalculate the scaled residual. It got wiped out doing the newton solve
if (m_rowScaling) {
@ -1329,9 +1326,6 @@ doublereal NonlinearSolver::doCauchyPointSolve(GeneralMatrix& jac)
RJd_norm_ += m_resid[i] * Jd_[i] / m_residWts[i];
JdJd_norm_ += Jd_[i] * Jd_[i];
}
//if (RJd_norm_ > -1.0E-300) {
// printf("we are here: zero residual\n");
//}
if (fabs(JdJd_norm_) < 1.0E-290) {
if (fabs(RJd_norm_) < 1.0E-300) {
lambdaStar_ = 0.0;
@ -1529,16 +1523,6 @@ void NonlinearSolver::setupDoubleDogleg()
* ---------------------------------------------
* (grad f)T H (grad f) (grad f)T H-1 (grad f)
*/
// doublereal sumG = 0.0;
// doublereal sumH = 0.0;
// for (int i = 0; i < neq_; i++) {
// sumG = deltax_cp_[i] * deltax_cp_[i];
// sumH = deltax_cp_[i] * newtDir[i];
// }
// double fac1 = sumG / lambdaStar_;
// double fac2 = sumH / lambdaStar_;
// double gamma = fac1 / fac2;
// doublereal gamma = m_normDeltaSoln_CP / m_normDeltaSoln_Newton;
/*
* This hasn't worked. so will do it heuristically. One issue is that the newton
* direction is not the inverse of the Hessian times the gradient. The Hession
@ -1944,8 +1928,6 @@ void NonlinearSolver::readjustTrustVector()
doublereal deltaXSizeOld = trustNorm;
doublereal trustNormGoal = trustNorm * trustDelta_;
// This is the size of each component.
// doublereal trustDeltaEach = trustDelta_ * trustNorm / neq_;
doublereal oldVal;
doublereal fabsy;
// we use the old value of the trust region as an indicator
@ -1954,7 +1936,6 @@ void NonlinearSolver::readjustTrustVector()
fabsy = fabs(m_y_n_curr[i]);
// First off make sure that each trust region vector is 1/2 the size of each variable or smaller
// unless overridden by the deltaStepMininum value.
// doublereal newValue = trustDeltaEach * m_ewt[i] / wtSum;
doublereal newValue = trustNormGoal * m_ewt[i];
if (newValue > 0.5 * fabsy) {
if (fabsy * 0.5 > m_deltaStepMinimum[i]) {
@ -2598,14 +2579,7 @@ int NonlinearSolver::decideStep(const doublereal time_curr, int leg, doublereal
*
* If we had to bounds delta the update, decrease the trust region
*/
if (m_dampBound < 1.0) {
// trustDelta_ *= 0.5;
// NextTrustFactor_ *= 0.5;
// ll = trustRegionLength();
// if (m_print_flag >= 5) {
// printf("\t\tdecideStep(): Trust region decreased from %g to %g due to bounds constraint\n", ll*2, ll);
//}
} else {
if (m_dampBound >= 1.0) {
retn = 0;
/*
* Calculate the expected residual from the quadratic model
@ -3086,7 +3060,6 @@ int NonlinearSolver::solve_nonlinear_problem(int SolnType, doublereal* const y_c
}
if (m_print_flag == 2 || m_print_flag == 3) {
// printf("\t Iter Resid NewJac | Fbound | ResidBound | Fdamp DampIts | DeltaSolnNewton ResidFinal \n");
if (ResidWtsReevaluated_) {
printf("\t*");
} else {
@ -3426,7 +3399,6 @@ int NonlinearSolver::beuler_jac(GeneralMatrix& J, doublereal* const f,
col_j = (doublereal*) J.ptrColumn(j);
ysave = y[j];
dy = dyVector[j];
//dy = fmaxx(1.0E-6 * m_ewt[j], fabs(ysave)*1.0E-7);
y[j] = ysave + dy;
dy = y[j] - ysave;

3
src/numerics/SquareMatrix.cpp
View file

@ -246,9 +246,6 @@ doublereal SquareMatrix::rcond(doublereal anorm)
throw CELapackError("SquareMatrix::rcond()", "matrix isn't factored correctly");
}
// doublereal anorm = ct_dlange('1', m_nrows, m_nrows, &(*(begin())), m_nrows, DATA_PTR(work));
int rinfo = 0;
rcond = ct_dgecon('1', m_nrows, &(*(begin())), m_nrows, anorm, DATA_PTR(work),
DATA_PTR(iwork_), rinfo);

13
src/numerics/solveProb.cpp
View file

@ -156,14 +156,6 @@ int solveProb::solve(int ifunc, doublereal time_scale,
*/
std::copy(m_CSolnSP.begin(), m_CSolnSP.end(), m_CSolnSPOld.begin());
/*
* Evaluate the largest surface species for each surface phase every
* 5 iterations.
*/
// if (iter%5 == 4) {
// evalSurfLarge(DATA_PTR(m_CSolnSP));
// }
/*
* Calculate the value of the time step
* - heuristics to stop large oscillations in deltaT
@ -468,10 +460,6 @@ doublereal solveProb::calc_damping(doublereal x[], doublereal dxneg[], size_t di
damp = APPROACH * (x[i] - xbot) / dxneg[i];
*label = i;
}
// else if (fabs(xnew) > 2.0*MAX(fabs(x[i]), 1.0E-10)) {
// damp = 0.5 * MAX(fabs(x[i]), 1.0E-9)/ fabs(xnew);
// *label = i;
// }
double denom = fabs(x[i]) + 1.0E5 * m_atol[i];
if ((fabs(delta_x) / denom) > 0.3) {
double newdamp = 0.3 * denom / fabs(delta_x);
@ -772,7 +760,6 @@ void solveProb::printIteration(int ioflag, doublereal damp, size_t label_d,
for (int isp = 0; isp < m_numSurfPhases; isp++) {
int nsp = m_nSpeciesSurfPhase[isp];
InterfaceKinetics* m_kin = m_objects[isp];
//int surfPhaseIndex = m_kinObjPhaseIDSurfPhase[isp];
m_kin->getNetProductionRates(DATA_PTR(m_numEqn1));
for (int k = 0; k < nsp; k++, kindexSP++) {
int kspIndex = m_kinSpecIndex[kindexSP];

1
src/oneD/Domain1D.cpp
View file

@ -169,7 +169,6 @@ void Domain1D::showSolution(const doublereal* x)
{
size_t nn = m_nv/5;
size_t i, j, n;
//char* buf = new char[100];
char buf[100];
doublereal v;
for (i = 0; i < nn; i++) {

2
src/oneD/MultiNewton.cpp
View file

@ -184,7 +184,7 @@ void MultiNewton::resize(size_t sz)
doublereal MultiNewton::norm2(const doublereal* x,
const doublereal* step, OneDim& r) const
{
doublereal f, sum = 0.0;//, fmx = 0.0;
doublereal f, sum = 0.0;
size_t nd = r.nDomains();
for (size_t n = 0; n < nd; n++) {
f = norm_square(x + r.start(n), step + r.start(n),

1
src/oneD/OneDim.cpp
View file

@ -338,7 +338,6 @@ doublereal OneDim::timeStep(int nsteps, doublereal dt, doublereal* x,
if (m == 100) {
dt *= 1.5;
}
// else dt /= 1.5;
if (dt > m_tmax) {
dt = m_tmax;
}

11
src/oneD/Sim1D.cpp
View file

@ -22,7 +22,6 @@ static void sim1D_drawline()
Sim1D::Sim1D() :
OneDim()
{
//writelog("Sim1D default constructor\n");
}
Sim1D::Sim1D(vector<Domain1D*>& domains) :
@ -39,7 +38,6 @@ Sim1D::Sim1D(vector<Domain1D*>& domains) :
// set some defaults
m_tstep = 1.0e-5;
//m_maxtimestep = 10.0;
m_steps.push_back(1);
m_steps.push_back(2);
m_steps.push_back(5);
@ -387,7 +385,6 @@ int Sim1D::refine(int loglevel)
zmid = 0.5*(d.grid(m) + d.grid(m+1));
znew.push_back(zmid);
np++;
//writelog(string("refine: adding point at ")+fp2str(zmid)+"\n");
// for each component, linearly interpolate
// the solution to this point
@ -411,8 +408,7 @@ int Sim1D::refine(int loglevel)
size_t gridstart = 0, gridsize;
for (size_t n = 0; n < m_nd; n++) {
Domain1D& d = domain(n);
// Refiner& r = d.refiner();
gridsize = dsize[n]; // d.nPoints() + r.nNewPoints();
gridsize = dsize[n];
d.setupGrid(gridsize, DATA_PTR(znew) + gridstart);
gridstart += gridsize;
}
@ -424,8 +420,6 @@ int Sim1D::refine(int loglevel)
// resize the work array
m_xnew.resize(xnew.size());
// copy(xnew.begin(), xnew.end(), m_xnew.begin());
resize();
finalize();
return np;
@ -512,8 +506,7 @@ int Sim1D::setFixedTemperature(doublereal t)
size_t gridstart = 0, gridsize;
for (n = 0; n < m_nd; n++) {
Domain1D& d = domain(n);
// Refiner& r = d.refiner();
gridsize = dsize[n]; // d.nPoints() + r.nNewPoints();
gridsize = dsize[n];
d.setupGrid(gridsize, DATA_PTR(znew) + gridstart);
gridstart += gridsize;
}

2
src/oneD/StFlow.cpp
View file

@ -456,7 +456,6 @@ void StFlow::showSolution(const doublereal* x)
{
size_t nn = m_nv/5;
size_t i, j, n;
//char* buf = new char[100];
char buf[100];
// The mean molecular weight is needed to convert
@ -600,7 +599,6 @@ void StFlow::restore(const XML_Node& dom, doublereal* soln, int loglevel)
writelog(nd["title"]+": "+nd.value()+"\n");
}
//map<string, double> params;
double pp = -1.0;
pp = getFloat(dom, "pressure", "pressure");
setPressure(pp);

18
src/oneD/boundaries1D.cpp
View file

@ -443,9 +443,7 @@ void Outlet1D::eval(size_t jg, doublereal* xg, doublereal* rg, integer* diagg,
rb[0] = xb[3];
rb[2] = xb[2] - xb[2 + nc];
for (k = 4; k < nc; k++) {
//if (m_flow_right->doSpecies(k-4)) {
rb[k] = xb[k] - xb[k + nc];
//}
}
}
@ -456,11 +454,8 @@ void Outlet1D::eval(size_t jg, doublereal* xg, doublereal* rg, integer* diagg,
db = diag - nc;
// zero Lambda
if (!m_flow_left->fixed_mdot()) {
; // rb[0] = xb[0] - xb[0-nc]; //zero U gradient
} else {
rb[0] = xb[3]; // zero Lambda
if (m_flow_left->fixed_mdot()) {
rb[0] = xb[3];
}
rb[2] = xb[2] - xb[2 - nc]; // zero T gradient
@ -596,7 +591,7 @@ void OutletRes1D::eval(size_t jg, doublereal* xg, doublereal* rg,
} else {
rb[0] = xb[3]; // zero Lambda
}
rb[2] = xb[2] - m_temp; //xb[2] - xb[2 - nc]; // zero dT/dz
rb[2] = xb[2] - m_temp; // zero dT/dz
for (k = 5; k < nc; k++) {
rb[k] = xb[k] - m_yres[k-4]; // fixed Y
db[k] = 0;
@ -695,7 +690,6 @@ void Surf1D::eval(size_t jg, doublereal* xg, doublereal* rg,
XML_Node& Surf1D::save(XML_Node& o, const doublereal* const soln)
{
const doublereal* s = soln + loc();
//XML_Node& inlt = o.addChild("inlet");
XML_Node& inlt = Domain1D::save(o, soln);
inlt.addAttribute("type","surface");
for (size_t k = 0; k < nComponents(); k++) {
@ -768,8 +762,6 @@ void ReactingSurf1D::eval(size_t jg, doublereal* xg, doublereal* rg,
}
m_sphase->setTemperature(x[0]);
m_sphase->setCoverages(DATA_PTR(m_work));
//m_kin->advanceCoverages(1.0);
//m_sphase->getCoverages(m_fixed_cov.begin());
// set the left gas state to the adjacent point
@ -789,10 +781,6 @@ void ReactingSurf1D::eval(size_t jg, doublereal* xg, doublereal* rg,
m_kin->getNetProductionRates(DATA_PTR(m_work));
doublereal rs0 = 1.0/m_sphase->siteDensity();
//scale(m_work.begin(), m_work.end(), m_work.begin(), m_mult[0]);
// bool enabled = true;
size_t ioffset = m_kin->kineticsSpeciesIndex(0, m_surfindex);
if (m_enabled) {

2
src/thermo/Elements.cpp
View file

@ -545,9 +545,7 @@ void Elements::addElementsFromXML(const XML_Node& phase)
for (i = 0; i < nel; i++) {
e = 0;
if (local_db) {
//writelog("looking in local database.");
e = local_db->findByAttr("name",enames[i]);
//if (!e) writelog(enames[i]+" not found.");
}
if (!e) {
e = dbe->findByAttr("name",enames[i]);

4
src/thermo/GeneralSpeciesThermo.cpp
View file

@ -112,7 +112,6 @@ void GeneralSpeciesThermo::install(const std::string& name,
m_kk = index+1;
}
//int nfreq = 3;
/*
* Create the necessary object
*/
@ -224,9 +223,6 @@ void GeneralSpeciesThermo::update(doublereal t, doublereal* cp_R,
if (sp_ptr) {
sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
}
// else {
// writelog("General::update: sp_ptr is NULL!\n");
//}
}
}

3
src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -121,9 +121,6 @@ void GibbsExcessVPSSTP::setPressure(doublereal p)
void GibbsExcessVPSSTP::calcDensity()
{
vector_fp vbar = getPartialMolarVolumesVector();
// double *vbar = &m_pp[0];
// getPartialMolarVolumes(&vbar[0]);
doublereal vtotal = 0.0;
for (size_t i = 0; i < m_kk; i++) {
vtotal += vbar[i] * moleFractions_[i];

85
src/thermo/HMWSoln.cpp
View file

@ -692,7 +692,6 @@ void HMWSoln::calcDensity()
double HMWSoln::density() const
{
// calcDensity();
return Phase::density();
}
@ -814,10 +813,6 @@ void HMWSoln::getActivities(doublereal* ac) const
double xmolSolvent = moleFraction(m_indexSolvent);
ac[m_indexSolvent] =
exp(m_lnActCoeffMolal_Scaled[m_indexSolvent]) * xmolSolvent;
/*
* Apply the pH scale
*/
//applyphScale(ac);
}
void HMWSoln::getUnscaledMolalityActivityCoefficients(doublereal* acMolality) const
@ -1044,7 +1039,6 @@ double HMWSoln::dA_DebyedT_TP(double tempArg, double presArg) const
break;
case A_DEBYE_WATER:
dAdT = m_waterProps->ADebye(T, P, 1);
//dAdT = WaterProps::ADebye(T, P, 1);
break;
default:
printf("shouldn't be here\n");
@ -1418,11 +1412,6 @@ void HMWSoln::calcMolalitiesCropped() const
for (size_t j = (i+1); j < m_kk; j++) {
double charge_j = charge(j);
double abs_charge_j = fabs(charge_j);
/*
* Find the counterIJ for the symmetric binary interaction
*/
// n = m_kk*i + j;
// counterIJ = m_CounterIJ[n];
/*
* Only loop over oppositely charge species
*/
@ -1721,18 +1710,6 @@ void HMWSoln::s_updatePitzer_CoeffWRTemp(int doDerivs) const
+ Theta_coeff[3]*twoinvT3
- Theta_coeff[4]*invT2;
}
#ifdef DEBUG_HKM
/*
* Turn terms off for debugging
*/
//m_Beta0MX_ij_L[counterIJ] = 0;
//m_Beta0MX_ij_LL[counterIJ] = 0;
//m_Beta1MX_ij_L[counterIJ] = 0;
//m_Beta1MX_ij_LL[counterIJ] = 0;
//m_CphiMX_ij_L[counterIJ] = 0;
//m_CphiMX_ij_LL[counterIJ] = 0;
#endif
break;
}
}
@ -2240,10 +2217,6 @@ void HMWSoln::s_updatePitzer_lnMolalityActCoeff() const
printf(" Step 7: \n");
}
#endif
// A_Debye_Huckel = 0.5092; (units = sqrt(kg/gmol))
// A_Debye_Huckel = 0.5107; <- This value is used to match GWB data
// ( A * ln(10) = 1.17593)
// Aphi = A_Debye_Huckel * 2.30258509 / 3.0;
Aphi = A_Debye_TP() / 3.0;
F = -Aphi * (sqrt(Is) / (1.0 + 1.2*sqrt(Is))
+ (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
@ -2907,10 +2880,6 @@ void HMWSoln::s_update_dlnMolalityActCoeff_dT() const
*/
s_updatePitzer_dlnMolalityActCoeff_dT();
//double xmolSolvent = moleFraction(m_indexSolvent);
//double xx = MAX(m_xmolSolventMIN, xmolSolvent);
// double lnxs = log(xx);
for (size_t k = 1; k < m_kk; k++) {
if (CROP_speciesCropped_[k] == 2) {
m_dlnActCoeffMolaldT_Unscaled[k] = 0.0;
@ -3280,19 +3249,8 @@ void HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT() const
printf(" Step 7: \n");
}
#endif
// A_Debye_Huckel = 0.5092; (units = sqrt(kg/gmol))
// A_Debye_Huckel = 0.5107; <- This value is used to match GWB data
// ( A * ln(10) = 1.17593)
// Aphi = A_Debye_Huckel * 2.30258509 / 3.0;
double dA_DebyedT = dA_DebyedT_TP();
double dAphidT = dA_DebyedT /3.0;
#ifdef DEBUG_HKM
//dAphidT = 0.0;
#endif
//F = -Aphi * ( sqrt(Is) / (1.0 + 1.2*sqrt(Is))
// + (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
//dAphidT = Al / (4.0 * GasConstant * T * T);
dFdT = -dAphidT * (sqrt(Is) / (1.0 + 1.2*sqrt(Is))
+ (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
#ifdef DEBUG_MODE
@ -3734,7 +3692,6 @@ void HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT() const
* We have just computed act_0. However, this routine returns
* ln(actcoeff[]). Therefore, we must calculate ln(actcoeff_0).
*/
//double xmolSolvent = moleFraction(m_indexSolvent);
m_dlnActCoeffMolaldT_Unscaled[0] = d_lnwateract_dT;
#ifdef DEBUG_MODE
if (m_debugCalc) {
@ -3762,10 +3719,6 @@ void HMWSoln::s_update_d2lnMolalityActCoeff_dT2() const
*/
s_updatePitzer_d2lnMolalityActCoeff_dT2();
//double xmolSolvent = moleFraction(m_indexSolvent);
//double xx = MAX(m_xmolSolventMIN, xmolSolvent);
//double lnxs = log(xx);
for (size_t k = 1; k < m_kk; k++) {
if (CROP_speciesCropped_[k] == 2) {
m_d2lnActCoeffMolaldT2_Unscaled[k] = 0.0;
@ -4098,13 +4051,8 @@ void HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2() const
if (charge(i)*charge(j) > 0) {
z1 = (int) fabs(charge(i));
z2 = (int) fabs(charge(j));
//Phi[counterIJ] = thetaij[counterIJ] + etheta[z1][z2];
//Phi_L[counterIJ] = thetaij_L[counterIJ];
Phi_LL[counterIJ] = thetaij_LL[counterIJ];
//Phiprime[counterIJ] = etheta_prime[z1][z2];
Phiprime[counterIJ] = 0.0;
//Phiphi[counterIJ] = Phi[counterIJ] + Is * Phiprime[counterIJ];
//Phiphi_L[counterIJ] = Phi_L[counterIJ] + Is * Phiprime[counterIJ];
Phiphi_LL[counterIJ] = Phi_LL[counterIJ];
} else {
Phi_LL[counterIJ] = 0.0;
@ -4115,9 +4063,6 @@ void HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2() const
if (m_debugCalc) {
sni = speciesName(i);
snj = speciesName(j);
//printf(" %-16s %-16s %10.6f %10.6f %10.6f \n",
// sni.c_str(), snj.c_str(),
// Phi_L[counterIJ], Phiprime[counterIJ], Phiphi_L[counterIJ] );
printf(" %-16s %-16s %10.6f %10.6f %10.6f \n",
sni.c_str(), snj.c_str(),
Phi_LL[counterIJ], Phiprime[counterIJ], Phiphi_LL[counterIJ]);
@ -4134,23 +4079,7 @@ void HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2() const
printf(" Step 7: \n");
}
#endif
// A_Debye_Huckel = 0.5092; (units = sqrt(kg/gmol))
// A_Debye_Huckel = 0.5107; <- This value is used to match GWB data
// ( A * ln(10) = 1.17593)
// Aphi = A_Debye_Huckel * 2.30258509 / 3.0;
// Aphi = m_A_Debye / 3.0;
//double dA_DebyedT = dA_DebyedT_TP();
//double dAphidT = dA_DebyedT /3.0;
double d2AphidT2 = d2A_DebyedT2_TP() / 3.0;
#ifdef DEBUG_HKM
//d2AphidT2 = 0.0;
#endif
//F = -Aphi * ( sqrt(Is) / (1.0 + 1.2*sqrt(Is))
// + (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
//dAphidT = Al / (4.0 * GasConstant * T * T);
//dFdT = -dAphidT * ( sqrt(Is) / (1.0 + 1.2*sqrt(Is))
// + (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
d2FdT2 = -d2AphidT2 * (sqrt(Is) / (1.0 + 1.2*sqrt(Is))
+ (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
#ifdef DEBUG_MODE
@ -4947,9 +4876,7 @@ void HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP() const
if (charge(i)*charge(j) > 0) {
z1 = (int) fabs(charge(i));
z2 = (int) fabs(charge(j));
//Phi[counterIJ] = thetaij_L[counterIJ] + etheta[z1][z2];
Phi_P[counterIJ] = thetaij_P[counterIJ];
//Phiprime[counterIJ] = etheta_prime[z1][z2];
Phiprime[counterIJ] = 0.0;
Phiphi_P[counterIJ] = Phi_P[counterIJ] + Is * Phiprime[counterIJ];
} else {
@ -4977,19 +4904,8 @@ void HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP() const
printf(" Step 7: \n");
}
#endif
// A_Debye_Huckel = 0.5092; (units = sqrt(kg/gmol))
// A_Debye_Huckel = 0.5107; <- This value is used to match GWB data
// ( A * ln(10) = 1.17593)
// Aphi = A_Debye_Huckel * 2.30258509 / 3.0;
double dA_DebyedP = dA_DebyedP_TP(currTemp, currPres);
double dAphidP = dA_DebyedP /3.0;
#ifdef DEBUG_MODE
//dAphidT = 0.0;
#endif
//F = -Aphi * ( sqrt(Is) / (1.0 + 1.2*sqrt(Is))
// + (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
//dAphidT = Al / (4.0 * GasConstant * T * T);
dFdP = -dAphidP * (sqrt(Is) / (1.0 + 1.2*sqrt(Is))
+ (2.0/1.2) * log(1.0+1.2*(sqrtIs)));
#ifdef DEBUG_MODE
@ -5436,7 +5352,6 @@ void HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP() const
* We have just computed act_0. However, this routine returns
* ln(actcoeff[]). Therefore, we must calculate ln(actcoeff_0).
*/
//double xmolSolvent = moleFraction(m_indexSolvent);
m_dlnActCoeffMolaldP_Unscaled[0] = d_lnwateract_dP;
#ifdef DEBUG_MODE
if (m_debugCalc) {

20
src/thermo/HMWSoln_input.cpp
View file

@ -1337,9 +1337,6 @@ void HMWSoln::initThermoXML(XML_Node& phaseNode, const std::string& id_)
m_speciesSize[k] << endl;
#endif
} else {
// throw CanteraError("HMWSoln::initThermoXML",
// "Solvent SS Model \"" + modelStringa +
// "\" is not allowed, name = " + sss[0]);
m_waterSS = providePDSS(0);
m_waterSS->setState_TP(300., OneAtm);
double dens = m_waterSS->density();
@ -1467,10 +1464,6 @@ void HMWSoln::initThermoXML(XML_Node& phaseNode, const std::string& id_)
if (jmap != npos) {
const XML_Node& sp = *xspecies[jmap];
getOptionalFloat(sp, "stoichIsMods", m_speciesCharge_Stoich[k]);
// if (sp.hasChild("stoichIsMods")) {
// double val = getFloat(sp, "stoichIsMods");
//m_speciesCharge_Stoich[k] = val;
//}
}
}
@ -1672,19 +1665,6 @@ void HMWSoln::initThermoXML(XML_Node& phaseNode, const std::string& id_)
notDone = false;
}
} while (notDone);
// if (phaseNode.hasChild("state")) {
// XML_Node& stateNode = phaseNode.child("state");
// setStateFromXML(stateNode);
//}
}
void HMWSoln::calcIMSCutoffParams_()

2
src/thermo/IdealGasPhase.cpp
View file

@ -168,10 +168,8 @@ void IdealGasPhase::getStandardChemPotentials(doublereal* muStar) const
void IdealGasPhase::getChemPotentials(doublereal* mu) const
{
getStandardChemPotentials(mu);
//doublereal logp = log(pressure()/m_spthermo->refPressure());
doublereal xx;
doublereal rt = temperature() * GasConstant;
//const vector_fp& g_RT = gibbs_RT_ref();
for (size_t k = 0; k < m_kk; k++) {
xx = std::max(SmallNumber, moleFraction(k));
mu[k] += rt * (log(xx));

1
src/thermo/IdealMolalSoln.cpp
View file

@ -226,7 +226,6 @@ void IdealMolalSoln::setState_TP(doublereal temp, doublereal pres)
Phase::setTemperature(temp);
m_Pcurrent = pres;
updateStandardStateThermo();
//m_densWaterSS = m_waterSS->density();
calcDensity();
}

32
src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -68,10 +68,6 @@ IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(const std::string& inputFile,
}
constructPhaseFile(inputFile, id_);
geThermo = dynamic_cast<GibbsExcessVPSSTP*>(neutralMoleculePhase_);
//y.resize(numNeutralMoleculeSpecies_,0.0);
//size_t numNeutMolSpec = geThermo->nSpecies();
//dlnActCoeff_NeutralMolecule.resize(numNeutMolSpec);
//dX_NeutralMolecule.resize(numNeutMolSpec);
}
IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(XML_Node& phaseRoot,
@ -213,7 +209,6 @@ void IonsFromNeutralVPSSTP::constructPhaseFile(std::string inputFile, std::strin
* The phase object automatically constructs an XML object.
* Use this object to store information.
*/
//XML_Node& phaseNode_XML = xml();
XML_Node* fxml = new XML_Node();
fxml->build(fin);
XML_Node* fxml_phase = findXMLPhase(fxml, id_);
@ -223,7 +218,6 @@ void IonsFromNeutralVPSSTP::constructPhaseFile(std::string inputFile, std::strin
id_ + " in file named " + inputFile);
}
setXMLdata(*fxml_phase);
//fxml_phase->copy(&phaseNode_XML);
constructPhaseXML(*fxml_phase, id_);
delete fxml;
}
@ -338,8 +332,6 @@ doublereal IonsFromNeutralVPSSTP::cv_mole() const
// Need to revisit this, as it is wrong
getPartialMolarCp(DATA_PTR(m_pp));
return mean_X(DATA_PTR(m_pp));
//err("not implemented");
//return 0.0;
}
/*
@ -356,12 +348,6 @@ void IonsFromNeutralVPSSTP::getDissociationCoeffs(vector_fp& coeffs,
void IonsFromNeutralVPSSTP::getActivityCoefficients(doublereal* ac) const
{
// This stuff has moved to the setState routines
// calcNeutralMoleculeMoleFractions();
// neutralMoleculePhase_->setState_TPX(temperature(), pressure(), DATA_PTR(NeutralMolecMoleFractions_));
// neutralMoleculePhase_->getStandardChemPotentials(DATA_PTR(muNeutralMolecule_));
/*
* Update the activity coefficients
*/
@ -383,13 +369,6 @@ void IonsFromNeutralVPSSTP::getChemPotentials(doublereal* mu) const
{
size_t icat, jNeut;
doublereal xx, fact2;
/*
* Transfer the mole fractions to the slave neutral molecule
* phase
* Note we may move this in the future.
*/
//calcNeutralMoleculeMoleFractions();
//neutralMoleculePhase_->setState_TPX(temperature(), pressure(), DATA_PTR(NeutralMolecMoleFractions_));
/*
* Get the standard chemical potentials of netural molecules
@ -403,7 +382,6 @@ void IonsFromNeutralVPSSTP::getChemPotentials(doublereal* mu) const
neutralMoleculePhase_->getChemPotentials(mu);
break;
case cIonSolnType_SINGLEANION:
// neutralMoleculePhase_->getActivityCoefficients(DATA_PTR(gammaNeutralMolecule_));
neutralMoleculePhase_->getLnActivityCoefficients(DATA_PTR(lnActCoeff_NeutralMolecule_));
fact2 = 2.0 * RT_ * log(2.0);
@ -553,8 +531,6 @@ void IonsFromNeutralVPSSTP::setState_TP(doublereal t, doublereal p)
/*
* Calculate the partial molar volumes, and then the density of the fluid
*/
//calcDensity();
double dd = neutralMoleculePhase_->density();
Phase::setDensity(dd);
}
@ -617,8 +593,6 @@ void IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions() const
}
#endif
// bool fmSimple = true;
switch (ionSolnType_) {
case cIonSolnType_PASSTHROUGH:
@ -718,9 +692,6 @@ void IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(const doublereal* const
dy[k] = 0.0;
}
// bool fmSimple = true;
switch (ionSolnType_) {
case cIonSolnType_PASSTHROUGH:
@ -1031,9 +1002,6 @@ void IonsFromNeutralVPSSTP::initThermoXML(XML_Node& phaseNode, const std::string
for (size_t k = 0; k < m_kk; k++) {
fm_invert_ionForNeutral[k] = npos;
}
/* for (int jNeut = 0; jNeut < numNeutralMoleculeSpecies_; jNeut++) {
fm_invert_ionForNeutral[jNeut] = -1;
}*/
for (size_t jNeut = 0; jNeut < numNeutralMoleculeSpecies_; jNeut++) {
for (size_t m = 0; m < nElementsN; m++) {
elemVectorN[m] = neutralMoleculePhase_->nAtoms(jNeut, m);

11
src/thermo/LatticePhase.cpp
View file

@ -96,17 +96,6 @@ doublereal LatticePhase::calcDensity()
setMolarDensity(m_site_density);
doublereal mw = meanMolecularWeight();
doublereal dens = mw * m_site_density;
/*
* Calculate the molarVolume of the solution (m**3 kmol-1)
*/
// const doublereal * const dtmp = moleFractdivMMW();
// doublereal invDens = dot(m_speciesMolarVolume.begin(), m_speciesMolarVolume.end(), dtmp);
/*
* Set the density in the parent State object directly,
* by calling the Phase::setDensity() function.
*/
// doublereal dens = 1.0/invDens;
// Phase::setDensity(dens);
return dens;
}

4
src/thermo/LatticeSolidPhase.cpp
View file

@ -441,10 +441,6 @@ void LatticeSolidPhase::initLengths()
void LatticeSolidPhase::_updateThermo() const
{
doublereal tnow = temperature();
// if (fabs(molarDensity() - m_molar_density)/m_molar_density > 0.0001) {
// throw CanteraError("_updateThermo","molar density changed from "
// +fp2str(m_molar_density)+" to "+fp2str(molarDensity()));
//}
if (m_tlast != tnow) {
getMoleFractions(DATA_PTR(m_x));
size_t strt = 0;

40
src/thermo/MargulesVPSSTP.cpp
View file

@ -342,7 +342,6 @@ void MargulesVPSSTP::getPartialMolarVolumes(doublereal* vbar) const
for (size_t iK = 0; iK < m_kk; iK++) {
vbar[iK] += all;
// vbar[iK] += XA*XB*temp1+((delAK-XA)*XB+XA*(delBK-XB))*temp1+XB*XA*(delBK-XB)*g1;
}
vbar[iA] += XB * temp1;
vbar[iB] += XA * temp1 + XA*XB*g1;
@ -483,7 +482,6 @@ void MargulesVPSSTP::s_update_dlnActCoeff_dT() const
const doublereal mult = 2.0 * invT;
const doublereal dT2all = mult * all;
for (iK = 0; iK < m_kk; iK++) {
// double temp = (delAK * XB + XA * delBK - XA * XB) * (g0 + g1 * XB) + XA * XB * (delBK - XB) * g1;
dlnActCoeffdT_Scaled_[iK] += all;
d2lnActCoeffdT2_Scaled_[iK] -= dT2all;
}
@ -517,8 +515,6 @@ void MargulesVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal*
double XA, XB, g0 , g1, dXA, dXB;
double T = temperature();
double RT = GasConstant*T;
//fvo_zero_dbl_1(dlnActCoeff, m_kk);
s_update_dlnActCoeff_dT();
for (iK = 0; iK < m_kk; iK++) {
@ -538,8 +534,6 @@ void MargulesVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal*
const doublereal g2XAdXB = 2*g1*XA*dXB;
const doublereal all = (-XB * dXA - XA *dXB) * g02g1XB - XB *g2XAdXB;
for (iK = 0; iK < m_kk; iK++) {
// dlnActCoeffds[iK] += ((delBK-XB)*dXA + (delAK-XA)*dXB)*(g0+2*g1*XB) + (delBK-XB)*2*g1*XA*dXB
// + dlnActCoeffdT_Scaled_[iK]*dTds;
dlnActCoeffds[iK] += all + dlnActCoeffdT_Scaled_[iK]*dTds;
}
dlnActCoeffds[iA] += dXB * g02g1XB;
@ -581,24 +575,8 @@ void MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag() const
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
dlnActCoeffdlnN_diag_[iK] += 2*(delBK-XB)*(g0*(delAK-XA)+g1*(2*(delAK-XA)*XB+XA*(delBK-XB)));
// double gfac = g0 + g1 * XB;
// double gggg = (delBK - XB) * g1;
// dlnActCoeffdlnN_diag_[iK] += gfac * delAK * ( - XB + delBK);
// dlnActCoeffdlnN_diag_[iK] += gfac * delBK * ( - XA + delAK);
// dlnActCoeffdlnN_diag_[iK] += gfac * (2.0 * XA * XB - delAK * XB - XA * delBK);
// dlnActCoeffdlnN_diag_[iK] += (delAK * XB + XA * delBK - XA * XB) * g1 * (-XB + delBK);
// dlnActCoeffdlnN_diag_[iK] += gggg * ( - 2.0 * XA * XB + delAK * XB + XA * delBK);
// dlnActCoeffdlnN_diag_[iK] += - g1 * XA * XB * (- XB + delBK);
}
dlnActCoeffdlnN_diag_[iK] = XK*dlnActCoeffdlnN_diag_[iK];//-XK;
dlnActCoeffdlnN_diag_[iK] = XK*dlnActCoeffdlnN_diag_[iK];
}
}
@ -648,22 +626,6 @@ void MargulesVPSSTP::s_update_dlnActCoeff_dlnN() const
dlnActCoeffdlnN_(iK,iM) += g0*((delAM-XA)*(delBK-XB)+(delAK-XA)*(delBM-XB));
dlnActCoeffdlnN_(iK,iM) += 2*g1*((delAM-XA)*(delBK-XB)*XB+(delAK-XA)*(delBM-XB)*XB+(delBM-XB)*(delBK-XB)*XA);
// double gfac = g0 + g1 * XB;
// double gggg = (delBK - XB) * g1;
// dlnActCoeffdlnN_(iK, iM) += gfac * delAK * ( - XB + delBM);
// dlnActCoeffdlnN_(iK, iM) += gfac * delBK * ( - XA + delAM);
// dlnActCoeffdlnN_(iK, iM) += gfac * (2.0 * XA * XB - delAM * XB - XA * delBM);
// dlnActCoeffdlnN_(iK, iM) += (delAK * XB + XA * delBK - XA * XB) * g1 * (-XB + delBM);
// dlnActCoeffdlnN_(iK, iM) += gggg * ( - 2.0 * XA * XB + delAM * XB + XA * delBM);
// dlnActCoeffdlnN_(iK, iM) += - g1 * XA * XB * (- XB + delBM);
}
dlnActCoeffdlnN_(iK,iM) = XM*dlnActCoeffdlnN_(iK,iM);
}

6
src/thermo/MineralEQ3.cpp
View file

@ -345,12 +345,6 @@ void MineralEQ3::convertDGFormation()
totalSum += na * ge;
}
}
// Add in the charge
// if (m_charge_j != 0.0) {
// ename = "H";
// ge = LookupGe(ename);
// totalSum -= m_charge_j * ge;
//}
// Ok, now do the calculation. Convert to joules kmol-1
doublereal dg = m_deltaG_formation_pr_tr * 4.184 * 1.0E3;
//! Store the result into an internal variable.

36
src/thermo/MixedSolventElectrolyte.cpp
View file

@ -516,9 +516,7 @@ void MixedSolventElectrolyte::getdlnActCoeffds(const doublereal dTds, const dou
double XA, XB, g0, g1, dXA, dXB;
double T = temperature();
double RT = GasConstant*T;
//fvo_zero_dbl_1(dlnActCoeff, m_kk);
s_update_dlnActCoeff_dT();
s_update_dlnActCoeff_dT();
for (size_t iK = 0; iK < m_kk; iK++) {
dlnActCoeffds[iK] = 0.0;
@ -585,22 +583,6 @@ void MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag() const
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
dlnActCoeffdlnN_diag_[iK] += 2*(delBK-XB)*(g0*(delAK-XA)+g1*(2*(delAK-XA)*XB+XA*(delBK-XB)));
// double gfac = g0 + g1 * XB;
// double gggg = (delBK - XB) * g1;
// dlnActCoeffdlnN_diag_[iK] += gfac * delAK * ( - XB + delBK);
// dlnActCoeffdlnN_diag_[iK] += gfac * delBK * ( - XA + delAK);
// dlnActCoeffdlnN_diag_[iK] += gfac * (2.0 * XA * XB - delAK * XB - XA * delBK);
// dlnActCoeffdlnN_diag_[iK] += (delAK * XB + XA * delBK - XA * XB) * g1 * (-XB + delBK);
// dlnActCoeffdlnN_diag_[iK] += gggg * ( - 2.0 * XA * XB + delAK * XB + XA * delBK);
// dlnActCoeffdlnN_diag_[iK] += - g1 * XA * XB * (- XB + delBK);
}
dlnActCoeffdlnN_diag_[iK] = XK*dlnActCoeffdlnN_diag_[iK];//-XK;
}
@ -650,22 +632,6 @@ void MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN() const
dlnActCoeffdlnN_(iK,iM) += g0*((delAM-XA)*(delBK-XB)+(delAK-XA)*(delBM-XB));
dlnActCoeffdlnN_(iK,iM) += 2*g1*((delAM-XA)*(delBK-XB)*XB+(delAK-XA)*(delBM-XB)*XB+(delBM-XB)*(delBK-XB)*XA);
// double gfac = g0 + g1 * XB;
// double gggg = (delBK - XB) * g1;
// dlnActCoeffdlnN_(iK, iM) += gfac * delAK * ( - XB + delBM);
// dlnActCoeffdlnN_(iK, iM) += gfac * delBK * ( - XA + delAM);
// dlnActCoeffdlnN_(iK, iM) += gfac * (2.0 * XA * XB - delAM * XB - XA * delBM);
// dlnActCoeffdlnN_(iK, iM) += (delAK * XB + XA * delBK - XA * XB) * g1 * (-XB + delBM);
// dlnActCoeffdlnN_(iK, iM) += gggg * ( - 2.0 * XA * XB + delAM * XB + XA * delBM);
// dlnActCoeffdlnN_(iK, iM) += - g1 * XA * XB * (- XB + delBM);
}
dlnActCoeffdlnN_(iK,iM) = XM*dlnActCoeffdlnN_(iK,iM);
}

32
src/thermo/MixtureFugacityTP.cpp
View file

@ -311,13 +311,7 @@ void MixtureFugacityTP::setTemperature(const doublereal temp)
void MixtureFugacityTP::setPressure(doublereal p)
{
setState_TP(temperature(), p);
// double chemPot[5], mf[5];
// getMoleFractions(mf);
// getChemPotentials(chemPot);
// for (int i = 0; i < m_kk; i++) {
// printf(" MixFug:setPres: mu(%d = %g) = %18.8g\n", i, mf[i], chemPot[i]);
// }
}
}
void MixtureFugacityTP::setMassFractions(const doublereal* const y)
{
@ -380,9 +374,7 @@ void MixtureFugacityTP::setState_TP(doublereal t, doublereal pres)
_updateReferenceStateThermo();
// Depends on the mole fractions and the temperature
updateMixingExpressions();
// setPressure(pres);
m_Pcurrent = pres;
// double mmw = meanMolecularWeight();
if (forcedState_ == FLUID_UNDEFINED) {
double rhoNow = Phase::density();
@ -444,12 +436,6 @@ void MixtureFugacityTP::setState_TP(doublereal t, doublereal pres)
}
}
//setTemperature(t);
//setPressure(pres);
//calcDensity();
}
void MixtureFugacityTP::setState_TR(doublereal T, doublereal rho)
@ -464,8 +450,6 @@ void MixtureFugacityTP::setState_TR(doublereal T, doublereal rho)
m_Pcurrent = pressureCalc(T, mv);
iState_ = phaseState(true);
// printf("setState_TR: state at T = %g, rho = %g, mv = %g, P = %20.13g, iState = %d\n", T, rho, mv, m_Pcurrent, iState_);
}
void MixtureFugacityTP::setState_TPX(doublereal t, doublereal p, const doublereal* x)
@ -477,10 +461,6 @@ void MixtureFugacityTP::setState_TPX(doublereal t, doublereal p, const doublerea
void MixtureFugacityTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
MixtureFugacityTP::initLengths();
//m_VPSS_ptr->initThermo();
// m_VPSS_ptr->initThermoXML(phaseNode, id);
ThermoPhase::initThermoXML(phaseNode, id_);
}
@ -529,8 +509,6 @@ doublereal MixtureFugacityTP::densityCalc(doublereal TKelvin, doublereal presPa,
{
double tcrit = critTemperature();
doublereal mmw = meanMolecularWeight();
// double pcrit = critPressure();
// doublereal deltaGuess = 0.0;
if (rhoguess == -1.0) {
if (phase != -1) {
if (TKelvin > tcrit) {
@ -639,7 +617,6 @@ doublereal MixtureFugacityTP::densityCalc(doublereal TKelvin, doublereal presPa,
if (n < 10) {
dpdV = dpdVBase * 1.5;
}
// if (dpdV > -0.001) dpdV = -0.001;
/*
* Formulate the update to the molar volume by
@ -734,9 +711,6 @@ int MixtureFugacityTP::corr0(doublereal TKelvin, doublereal pres, doublereal& de
int retn = 0;
doublereal densLiq = densityCalc(TKelvin, pres, FLUID_LIQUID_0, densLiqGuess);
if (densLiq <= 0.0) {
// throw Cantera::CanteraError("MixtureFugacityTP::corr0",
// "Error occurred trying to find liquid density at (T,P) = "
// + Cantera::fp2str(TKelvin) + " " + Cantera::fp2str(pres));
retn = -1;
} else {
densLiqGuess = densLiq;
@ -746,9 +720,6 @@ int MixtureFugacityTP::corr0(doublereal TKelvin, doublereal pres, doublereal& de
doublereal densGas = densityCalc(TKelvin, pres, FLUID_GAS, densGasGuess);
if (densGas <= 0.0) {
//throw Cantera::CanteraError("MixtureFugacityTP::corr0",
// "Error occurred trying to find gas density at (T,P) = "
// + Cantera::fp2str(TKelvin) + " " + Cantera::fp2str(pres));
if (retn == -1) {
throw Cantera::CanteraError("MixtureFugacityTP::corr0",
"Error occurred trying to find gas density at (T,P) = "
@ -760,7 +731,6 @@ int MixtureFugacityTP::corr0(doublereal TKelvin, doublereal pres, doublereal& de
setState_TR(TKelvin, densGas);
gasGRT = gibbs_mole() / _RT();
}
// delGRT = gibbsLiqRT - gibbsGasRT;
return retn;
}

2
src/thermo/Nasa9Poly1.cpp
View file

@ -80,8 +80,6 @@ void Nasa9Poly1::updateProperties(const doublereal* tt,
cp_R[m_index] = cpdivR;
h_RT[m_index] = hdivRT;
s_R[m_index] = sdivR;
//writelog("NASA9poly1: for species "+int2str(m_index)+", h_RT = "+
// fp2str(h)+"\n");
}
void Nasa9Poly1::updatePropertiesTemp(const doublereal temp,

1
src/thermo/PDSS_ConstVol.cpp
View file

@ -97,7 +97,6 @@ void PDSS_ConstVol::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
m_constMolarVolume = ctml::getFloat(*ss, "molarVolume", "toSI");
std::string id = "";
// initThermoXML(phaseNode, id);
}
void PDSS_ConstVol::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,

9
src/thermo/PDSS_HKFT.cpp
View file

@ -608,24 +608,18 @@ void PDSS_HKFT::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
doublereal val = getFloat(*hh, "DG0_f_Pr_Tr");
m_deltaG_formation_tr_pr = val;
hasDGO = 1;
} else {
// throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DG0_f_Pr_Tr field");
}
if (hh->hasChild("DH0_f_Pr_Tr")) {
doublereal val = getFloat(*hh, "DH0_f_Pr_Tr");
m_deltaH_formation_tr_pr = val;
hasDHO = 1;
} else {
// throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DH0_f_Pr_Tr field");
}
if (hh->hasChild("S0_Pr_Tr")) {
doublereal val = getFloat(*hh, "S0_Pr_Tr");
m_Entrop_tr_pr= val;
hasSO = 1;
} else {
// throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing S0_Pr_Tr field");
}
const XML_Node* ss = speciesNode.findByName("standardState");
@ -822,8 +816,6 @@ doublereal PDSS_HKFT::deltaH() const
doublereal PDSS_HKFT::deltaG() const
{
doublereal pbar = m_pres * 1.0E-5;
//doublereal m_presR_bar = OneAtm * 1.0E-5;
doublereal sterm = - m_Entrop_tr_pr * (m_temp - 298.15);
doublereal c1term = -m_c1 * (m_temp * log(m_temp/298.15) - (m_temp - 298.15));
@ -1074,7 +1066,6 @@ doublereal PDSS_HKFT::gstar(const doublereal temp, const doublereal pres, const
if (fabs(fvalT - fval) > 1.0E-9) {
printf("we are here\n");
}
// return gvalT - fvalT;
}
#endif
return res;

2
src/thermo/PDSS_IdealGas.cpp
View file

@ -74,8 +74,6 @@ PDSS* PDSS_IdealGas::duplMyselfAsPDSS() const
void PDSS_IdealGas::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
const XML_Node& phaseNode, const std::string& id)
{
//initThermo();
//initThermoXML(phaseNode, id);
}
void PDSS_IdealGas::constructPDSSFile(VPStandardStateTP* tp, size_t spindex,

6
src/thermo/PDSS_Water.cpp
View file

@ -202,14 +202,12 @@ void PDSS_Water::constructSet()
}
s = entropy_mole();
s -= GasConstant * log(oneBar/presLow);
//printf("s = %g\n", s);
doublereal h = enthalpy_mole();
if (h != -241.826E6) {
EW_Offset = -241.826E6 - h;
}
h = enthalpy_mole();
//printf("h = %g\n", h);
/*
* Set the initial state of the system to 298.15 K and
@ -322,10 +320,6 @@ void PDSS_Water::setPressure(doublereal p)
waterState = WATER_SUPERCRIT;
}
#ifdef DEBUG_HKM
//printf("waterPDSS: set pres = %g t = %g, waterState = %d\n",
// p, T, waterState);
#endif
doublereal dd = m_sub.density(T, p, waterState, dens);
if (dd <= 0.0) {
std::string stateString = "T = " +

4
src/thermo/Phase.cpp
View file

@ -349,7 +349,6 @@ void Phase::setMoleFractions(const doublereal* const x)
* Set m_ym_ to the normalized mole fractions divided by the normalized mean molecular weight:
* m_ym_k = X_k / (sum_k X_k M_k)
*/
// transform(m_y.begin(), m_y.end(), m_ym.begin(), timesConstant<double>(1.0/sum));
const doublereal invSum = 1.0/sum;
for (size_t k=0; k < m_kk; k++) {
m_ym[k] = m_y[k]*invSum;
@ -358,7 +357,6 @@ void Phase::setMoleFractions(const doublereal* const x)
* Now set m_y to the normalized mass fractions
* m_y = X_k M_k / (sum_k X_k M_k)
*/
// transform(m_ym.begin(), m_ym.begin() + m_kk, m_molwts.begin(), m_y.begin(), multiplies<double>());
for (size_t k=0; k < m_kk; k++) {
m_y[k] = m_ym[k] * m_molwts[k];
}
@ -799,9 +797,7 @@ void Phase::addElementsFromXML(const XML_Node& phase)
for (size_t i = 0; i < enames.size(); i++) {
XML_Node* e = 0;
if (local_db) {
//writelog("looking in local database.");
e = local_db->findByAttr("name",enames[i]);
//if (!e) writelog(enames[i]+" not found.");
}
if (!e) {
e = dbe->findByAttr("name",enames[i]);

7
src/thermo/PhaseCombo_Interaction.cpp
View file

@ -202,9 +202,7 @@ void PhaseCombo_Interaction::getChemPotentials(doublereal* mu) const
* Update the activity coefficients
*/
s_update_lnActCoeff();
/*
*
*/
doublereal RT = GasConstant * temperature();
for (size_t k = 0; k < m_kk; k++) {
xx = std::max(moleFractions_[k], SmallNumber);
@ -541,8 +539,6 @@ void PhaseCombo_Interaction::getdlnActCoeffds(const doublereal dTds, const doub
doublereal T = temperature();
doublereal RT = GasConstant*T;
doublereal xx;
//fvo_zero_dbl_1(dlnActCoeff, m_kk);
s_update_dlnActCoeff_dT();
for (size_t iK = 0; iK < m_kk; iK++) {
@ -605,7 +601,6 @@ void PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag() const
/*
* First wipe out the ideal solution mixing term
*/
// lnActCoeff_Scaled_[iK] = - log(xx);
if (xx > SmallNumber) {
dlnActCoeffdlnN_diag_[iK] = - 1.0 + xx;
}

1
src/thermo/PureFluidPhase.cpp
View file

@ -248,7 +248,6 @@ void PureFluidPhase::getEnthalpy_RT_ref(doublereal* hrt) const
{
double psave = pressure();
double t = temperature();
//double pref = m_spthermo->refPressure();
double plow = 1.0E-8;
Set(tpx::PropertyPair::TP, t, plow);
getEnthalpy_RT(hrt);

9
src/thermo/RedlichKisterVPSSTP.cpp
View file

@ -203,9 +203,7 @@ void RedlichKisterVPSSTP::getChemPotentials(doublereal* mu) const
* Update the activity coefficients
*/
s_update_lnActCoeff();
/*
*
*/
doublereal RT = GasConstant * temperature();
for (size_t k = 0; k < m_kk; k++) {
xx = std::max(moleFractions_[k], SmallNumber);
@ -480,9 +478,6 @@ void RedlichKisterVPSSTP::s_update_lnActCoeff() const
polyk *= fac;
}
// This gives the same result as above
// printf("RT lnActCoeff_Scaled_[iA] = %15.8E , lnA = %15.8E\n", lnActCoeff_Scaled_[iA], lnA);
// printf("RT lnActCoeff_Scaled_[iB] = %15.8E , lnB = %15.8E\n", lnActCoeff_Scaled_[iB], lnB);
#endif
}
@ -492,8 +487,6 @@ void RedlichKisterVPSSTP::s_update_lnActCoeff() const
void RedlichKisterVPSSTP::s_update_dlnActCoeff_dT() const
{
doublereal XA, XB;
// doublereal T = temperature();
dlnActCoeffdT_Scaled_.assign(m_kk, 0.0);
d2lnActCoeffdT2_Scaled_.assign(m_kk, 0.0);

21
src/thermo/RedlichKwongMFTP.cpp
View file

@ -599,9 +599,6 @@ void RedlichKwongMFTP::getPartialMolarCp(doublereal* cpbar) const
void RedlichKwongMFTP::getPartialMolarVolumes(doublereal* vbar) const
{
// getStandardVolumes(vbar);
for (size_t k = 0; k < m_kk; k++) {
m_pp[k] = 0.0;
for (size_t i = 0; i < m_kk; i++) {
@ -1041,9 +1038,6 @@ doublereal RedlichKwongMFTP::liquidVolEst(doublereal TKelvin, doublereal& presGu
int nsol = NicholsSolve(TKelvin, pres, atmp, btmp, Vroot);
// printf("nsol = %d\n", nsol);
// printf("liquidVolEst start: T = %g , p = %g, a = %g, b = %g\n", TKelvin, pres, m_a_current, m_b_current);
if (nsol == 1 || nsol == 2) {
double pc = critPressure();
if (pres > pc) {
@ -1062,7 +1056,6 @@ doublereal RedlichKwongMFTP::liquidVolEst(doublereal TKelvin, doublereal& presGu
} else {
v = -1.0;
}
//printf (" RedlichKwongMFTP::liquidVolEst %g %g converged in %d its\n", TKelvin, pres, i);
return v;
}
@ -1117,8 +1110,6 @@ doublereal RedlichKwongMFTP::densityCalc(doublereal TKelvin, doublereal presPa,
if (phaseRequested == FLUID_GAS || phaseRequested == FLUID_SUPERCRIT || phaseRequested == FLUID_UNDEFINED) {
molarVolLast = Vroot_[0];
} else {
//molarVolLast = Vroot_[0];
//printf("DensityCalc(): Possible problem encountered\n");
return -2.0;
}
} else if (NSolns_ == -1) {
@ -1127,13 +1118,10 @@ doublereal RedlichKwongMFTP::densityCalc(doublereal TKelvin, doublereal presPa,
} else if (TKelvin > tcrit) {
molarVolLast = Vroot_[0];
} else {
// molarVolLast = Vroot_[0];
// printf("DensityCalc(): Possible problem encountered\n");
return -2.0;
}
} else {
molarVolLast = Vroot_[0];
//printf("DensityCalc(): Possible problem encountered\n");
return -1.0;
}
return mmw / molarVolLast;
@ -1412,13 +1400,6 @@ int RedlichKwongMFTP::NicholsSolve(double TKelvin, double pres, doublereal a, do
} else if (desc == 0.0) {
nSolnValues = 2;
// We are here as p goes to zero.
// double hleft = 3.0 * an * cn / (bn * bn);
//double ynleft = 9.0 * an * cn / (2.0 * bn * bn) - 27.0 * an * an * dn / (2.0 * bn * bn * bn);
//printf("hleft = %g , ynleft = %g\n", -3. / 2. * hleft, -ynleft);
//double h2left = - 3 * hleft + 3 * hleft * hleft - hleft * hleft * hleft;
//double y2left = - 2.0 * ynleft + ynleft * ynleft;
//printf("h2left = %g , yn2left = %g\n", h2left, y2left);
} else if (desc > 0.0) {
nSolnValues = 1;
}
@ -1562,8 +1543,6 @@ int RedlichKwongMFTP::NicholsSolve(double TKelvin, double pres, doublereal a, do
}
}
}
// writelog("RedlichKwongMFTP::NicholsSolve(T = " + fp2str(TKelvin) + ", p = " + fp2str(pres) + "): finished");
// writelogendl();
return nSolnValues;
}

14
src/thermo/SemiconductorPhase.cpp
View file

@ -18,20 +18,6 @@ static doublereal JoyceDixon(doublereal r)
SemiconductorPhase::SemiconductorPhase(std::string infile,
std::string id_) {}
// doublereal SemiconductorPhase::ionizedDonorConcentration() {
// return 1.0/(1.0 + 2.0*exp( fermiLevel() - m_edonor));
//}
//doublereal SemiconductorPhase::ionizedAcceptorConcentration() {
// return 1.0/(1.0 + 2.0*exp( m_eacceptor - fermiLevel()));
//}
//doublereal SemiconductorPhase::_dn(doublereal efermi) {
// m_fermi_level = efermi;
// return electronConcentration() - holeConcentration() +
// ionizedAcceptorConcentration() - ionizedDonorConcentration();
//}
void SemiconductorPhase::getChemPotentials(doublereal* mu) const
{
getActivityConcentrations(DATA_PTR(m_work));

1
src/thermo/SingleSpeciesTP.cpp
View file

@ -100,7 +100,6 @@ doublereal SingleSpeciesTP::cp_mole() const
* function in ThermoPhase. However, the standard
* state heat capacity will do fine here for now.
*/
//getPartialMolarCp(&cpbar);
getCp_R(&cpbar);
cpbar *= GasConstant;
return cpbar;

3
src/thermo/SpeciesThermoFactory.cpp
View file

@ -90,8 +90,6 @@ static void getSpeciesThermoTypes(std::vector<XML_Node*> & spDataNodeList,
has_other = 1;
} else {
has_other = 1;
//throw UnknownSpeciesThermoModel("getSpeciesThermoTypes:",
// spNode->attrib("name"), "missing");
}
} else {
throw CanteraError("getSpeciesThermoTypes:",
@ -135,7 +133,6 @@ SpeciesThermo* SpeciesThermoFactory::newSpeciesThermo(std::vector<XML_Node*> & s
popError();
}
if (iother) {
//writelog("returning new GeneralSpeciesThermo");
return new GeneralSpeciesThermo();
}
return newSpeciesThermo(NASA*inasa

1
src/thermo/SpeciesThermoInterpType.cpp
View file

@ -140,7 +140,6 @@ void STITbyPDSS::updatePropertiesTemp(const doublereal temp,
doublereal* h_RT,
doublereal* s_R) const
{
//m_vpssmgr_ptr->setState_T(temp);
m_PDSS_ptr->setTemperature(temp);
AssertThrowMsg(m_index != npos, "STITbyPDSS::updatePropertiesTemp",
"object was probably not installed correctly");

2
src/thermo/StatMech.cpp
View file

@ -563,7 +563,6 @@ void StatMech::updateProperties(const doublereal* tt,
if (name_map.find(sp_name) != name_map.end()) {
s = name_map.find(sp_name)->second;
} else {
//std::cout << sp_name << std::endl;
throw CanteraError("StatMech.cpp",
"species properties not found!. \n\n");
}
@ -628,7 +627,6 @@ void StatMech::reportParameters(size_t& n, int& type,
if (name_map.find(sp_name) != name_map.end()) {
s = name_map.find(sp_name)->second;
} else {
//std::cout << sp_name << std::endl;
throw CanteraError("StatMech.cpp",
"species properties not found!. \n\n");
}

32
src/thermo/VPSSMgr.cpp
View file

@ -50,8 +50,6 @@ VPSSMgr::VPSSMgr(const VPSSMgr& right) :
m_kk(0),
m_vptp_ptr(0),
m_spthermo(0),
// m_Tnow(300.),
// m_Pnow(OneAtm),
m_tlast(-1.0),
m_plast(-1.0),
m_p0(-1.0),
@ -404,36 +402,6 @@ void VPSSMgr::initThermoXML(XML_Node& phaseNode, const std::string& id)
m_maxTemp = mint;
}
}
#ifdef DEBUG_MODE
// Add a check to see that all references pressures are the same
double m_p0_k;
if (m_spthermo) {
for (size_t k = 0; k < m_kk; k++) {
m_p0_k = m_spthermo->refPressure(k);
if (m_p0 != m_p0_k) {
//throw CanteraError("VPSSMgr::initThermoXML",
// "inconsistent ref pressures" + fp2str(m_p0) + " "
// + fp2str(m_p0_k));
// writelog("VPSSMgr::initThermoXML:"
// "inconsistent ref pressures: " + fp2str(m_p0) + " "
// + fp2str(m_p0_k) + " for SpeciesThermo k = " + int2str(k) + "\n");
}
}
}
for (size_t k = 0; k < m_kk; k++) {
const PDSS* kPDSS = m_vptp_ptr->providePDSS(k);
m_p0_k = kPDSS->refPressure();
if (m_p0 != m_p0_k) {
//throw CanteraError("VPSSMgr::initThermoXML",
// "inconsistent ref pressures" + fp2str(m_p0) + " "
// + fp2str(m_p0_k));
//writelog("VPSSMgr::initThermoXML"
// "inconsistent ref pressures: " + fp2str(m_p0) + " "
// + fp2str(m_p0_k) + " for PDSS k = " + int2str(k) + "\n");
}
}
#endif
}
void VPSSMgr::installSTSpecies(size_t k, const XML_Node& s,

1
src/thermo/VPSSMgr_ConstVol.cpp
View file

@ -131,7 +131,6 @@ PDSS*
VPSSMgr_ConstVol::createInstallPDSS(size_t k, const XML_Node& speciesNode,
const XML_Node* const phaseNode_ptr)
{
//VPSSMgr::installSpecies(k, speciesNode, phaseNode_ptr);
const XML_Node* ss = speciesNode.findByName("standardState");
if (!ss) {
throw CanteraError("VPSSMgr_ConstVol::installSpecies",

2
src/thermo/VPSSMgr_General.cpp
View file

@ -164,7 +164,6 @@ VPSSMgr_General::returnPDSS_ptr(size_t k, const XML_Node& speciesNode,
throw CanteraError("VPSSMgr_General::returnPDSS_ptr", "new PDSS_ConstVol failed");
}
} else if (model == "waterIAPWS" || model == "waterPDSS") {
// VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
kPDSS = new PDSS_Water(m_vptp_ptr, 0);
if (!genSpthermo) {
throw CanteraError("VPSSMgr_General::returnPDSS_ptr",
@ -213,7 +212,6 @@ VPSSMgr_General::createInstallPDSS(size_t k, const XML_Node& speciesNode,
{
bool doST;
PDSS* kPDSS = returnPDSS_ptr(k, speciesNode, phaseNode_ptr, doST);
// VPSSMgr::installSTSpecies(k, speciesNode, phaseNode_ptr);
if (m_PDSS_ptrs.size() < k+1) {
m_PDSS_ptrs.resize(k+1, 0);
}

1
src/thermo/VPSSMgr_IdealGas.cpp
View file

@ -92,7 +92,6 @@ PDSS*
VPSSMgr_IdealGas::createInstallPDSS(size_t k, const XML_Node& speciesNode,
const XML_Node* const phaseNode_ptr)
{
//VPSSMgr::installSpecies(k, speciesNode, phaseNode_ptr);
const XML_Node* ss = speciesNode.findByName("standardState");
if (ss) {
std::string model = (*ss)["model"];

1
src/thermo/VPStandardStateTP.cpp
View file

@ -356,7 +356,6 @@ void VPStandardStateTP::initThermoXML(XML_Node& phaseNode, const std::string& id
// routine.
VPStandardStateTP::initLengths();
//m_VPSS_ptr->initThermo();
for (size_t k = 0; k < m_kk; k++) {
PDSS* kPDSS = m_PDSS_storage[k];
AssertTrace(kPDSS != 0);

43
src/thermo/WaterProps.cpp
View file

@ -202,16 +202,11 @@ doublereal WaterProps::ADebye(doublereal T, doublereal P_input, int ifunc)
doublereal psat = satPressure(T);
doublereal P;
if (psat > P_input) {
//printf("ADebye WARNING: p_input < psat: %g %g\n",
// P_input, psat);
P = psat;
} else {
P = P_input;
}
doublereal epsRelWater = relEpsilon(T, P, 0);
//printf("releps calc = %g, compare to 78.38\n", epsRelWater);
//doublereal B_Debye = 3.28640E9;
doublereal epsilon = epsilon_0 * epsRelWater;
doublereal dw = density_IAPWS(T, P);
doublereal tmp = sqrt(2.0 * Avogadro * dw / 1000.);
@ -232,24 +227,13 @@ doublereal WaterProps::ADebye(doublereal T, doublereal P_input, int ifunc)
doublereal depsRelWaterdT = relEpsilon(T, P, 1);
dAdT -= A_Debye * (1.5 * depsRelWaterdT / epsRelWater);
//int methodD = 1;
//doublereal ddwdT = density_T_new(T, P, 1);
// doublereal contrib1 = A_Debye * (0.5 * ddwdT / dw);
/*
* calculate d(lnV)/dT _constantP, i.e., the cte
*/
doublereal cte = coeffThermalExp_IAPWS(T, P);
doublereal contrib2 = - A_Debye * (0.5 * cte);
//dAdT += A_Debye * (0.5 * ddwdT / dw);
dAdT += contrib2;
#ifdef DEBUG_HKM
//printf("dAdT = %g, contrib1 = %g, contrib2 = %g\n",
// dAdT, contrib1, contrib2);
#endif
if (ifunc == 1) {
return dAdT;
}
@ -264,13 +248,6 @@ doublereal WaterProps::ADebye(doublereal T, doublereal P_input, int ifunc)
doublereal d2epsRelWaterdT2 = relEpsilon(T, P, 2);
//doublereal dT = -0.01;
//doublereal TT = T + dT;
//doublereal depsRelWaterdTdel = relEpsilon(TT, P, 1);
//doublereal d2alt = (depsRelWaterdTdel- depsRelWaterdT ) / dT;
//printf("diff %g %g\n",d2epsRelWaterdT2, d2alt);
// HKM -> checks out, i.e., they are the same.
d2AdT2 += 1.5 * (- dAdT * depsRelWaterdT / epsRelWater
- A_Debye / epsRelWater *
(d2epsRelWaterdT2 - depsRelWaterdT * depsRelWaterdT / epsRelWater));
@ -279,10 +256,6 @@ doublereal WaterProps::ADebye(doublereal T, doublereal P_input, int ifunc)
doublereal Tdel = T + deltaT;
doublereal cte_del = coeffThermalExp_IAPWS(Tdel, P);
doublereal dctedT = (cte_del - cte) / Tdel;
//doublereal d2dwdT2 = density_T_new(T, P, 2);
doublereal contrib3 = 0.5 * (-(dAdT * cte) -(A_Debye * dctedT));
d2AdT2 += contrib3;
@ -309,8 +282,6 @@ doublereal WaterProps::ADebye(doublereal T, doublereal P_input, int ifunc)
dAdP -= A_Debye * (1.5 * depsRelWaterdP / epsRelWater);
doublereal kappa = isothermalCompressibility_IAPWS(T,P);
//doublereal ddwdP = density_T_new(T, P, 3);
dAdP += A_Debye * (0.5 * kappa);
return dAdP;
@ -375,25 +346,13 @@ doublereal WaterProps::viscosityWater() const
doublereal temp = m_waterIAPWS->temperature();
doublereal dens = m_waterIAPWS->density();
//WaterPropsIAPWS *waterP = new WaterPropsIAPWS();
//m_waterIAPWS->setState_TR(temp, dens);
//doublereal pressure = m_waterIAPWS->pressure();
//printf("pressure = %g\n", pressure);
//dens = 18.02 * pressure / (GasConstant * temp);
//printf ("mod dens = %g\n", dens);
doublereal rhobar = dens/rhoStar;
doublereal tbar = temp / TStar;
// doublereal pbar = pressure / presStar;
doublereal tbar2 = tbar * tbar;
doublereal tbar3 = tbar2 * tbar;
doublereal mu0bar = std::sqrt(tbar) / (H[0] + H[1]/tbar + H[2]/tbar2 + H[3]/tbar3);
//printf("mu0bar = %g\n", mu0bar);
//printf("mu0 = %g\n", mu0bar * muStar);
doublereal tfac1 = 1.0 / tbar - 1.0;
doublereal tfac2 = tfac1 * tfac1;
doublereal tfac3 = tfac2 * tfac1;
@ -464,8 +423,6 @@ doublereal WaterProps::thermalConductivityWater() const
doublereal tbar3 = tbar2 * tbar;
doublereal lambda0bar = sqrt(tbar) / (L[0] + L[1]/tbar + L[2]/tbar2 + L[3]/tbar3);
//doublereal lambdagas = lambda0bar * lambdastar * 1.0E3;
doublereal tfac1 = 1.0 / tbar - 1.0;
doublereal tfac2 = tfac1 * tfac1;
doublereal tfac3 = tfac2 * tfac1;

7
src/thermo/WaterPropsIAPWS.cpp
View file

@ -411,7 +411,6 @@ int WaterPropsIAPWS::phaseState(bool checkState) const
} else {
doublereal T = T_c / tau;
doublereal rho = delta * Rho_c;
//doublereal psatTable = psat_est(T);
doublereal rhoMidAtm = 0.5 * (OneAtm * M_water / (Rgas * 373.15) + 1.0E3);
doublereal rhoMid = Rho_c + (T - T_c) * (Rho_c - rhoMidAtm) / (T_c - 373.15);
int iStateGuess = WATER_LIQUID;
@ -424,8 +423,6 @@ int WaterPropsIAPWS::phaseState(bool checkState) const
} else {
// When we are here we are between the spinodal curves
doublereal rhoDel = rho * 1.000001;
//setState_TR(T, rhoDel);
doublereal deltaSave = delta;
doublereal deltaDel = rhoDel / Rho_c;
delta = deltaDel;
@ -438,7 +435,6 @@ int WaterPropsIAPWS::phaseState(bool checkState) const
} else {
iState = WATER_UNSTABLEGAS;
}
//setState_TR(T, rho);
delta = deltaSave;
m_phi->tdpolycalc(tau, delta);
@ -489,7 +485,6 @@ doublereal WaterPropsIAPWS::densSpinodalWater() const
slope = std::max(slope, dpdrho_new *5.0/ dens_new);
} else {
slope = -dpdrho_new;
//slope = MIN(slope, dpdrho_new *5.0 / dens_new);
// shouldn't be here for liquid spinodal
}
doublereal delta_rho = - dpdrho_new / slope;
@ -579,10 +574,8 @@ doublereal WaterPropsIAPWS::densSpinodalSteam() const
doublereal slope = (dpdrho_new - dpdrho_old)/(dens_new - dens_old);
if (slope >= 0.0) {
slope = dpdrho_new;
//slope = MAX(slope, dpdrho_new *5.0/ dens_new);
// shouldn't be here for gas spinodal
} else {
//slope = -dpdrho_new;
slope = std::min(slope, dpdrho_new *5.0 / dens_new);
}

1
src/thermo/WaterPropsIAPWSphi.cpp
View file

@ -1151,7 +1151,6 @@ doublereal WaterPropsIAPWSphi::cp_R() const
doublereal tau = TAUsave;
doublereal delta = DELTAsave;
doublereal cvR = cv_R();
//doublereal nd = phi0_d();
doublereal rd = phiR_d();
doublereal rdd = phiR_dd();
doublereal rdt = phiR_dt();

4
src/thermo/WaterSSTP.cpp
View file

@ -170,7 +170,6 @@ void WaterSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
}
s = entropy_mole();
s -= GasConstant * log(oneBar/presLow);
//printf("s = %g\n", s);
doublereal h = enthalpy_mole();
if (h != -241.826E6) {
@ -178,9 +177,6 @@ void WaterSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
}
h = enthalpy_mole();
//printf("h = %g\n", h);
/*
* Set the initial state of the system to 298.15 K and
* 1 bar.

3
src/tpx/CarbonDioxide.cpp
View file

@ -212,7 +212,6 @@ double CarbonDioxide::up()
double CarbonDioxide::sp()
{
//double Tinverse = 1.0/T;
double T2inverse = pow(T, -2);
double T3inverse = pow(T, -3);
double T4inverse = pow(T, -4);
@ -267,8 +266,6 @@ double CarbonDioxide::Psat()
log = ((Tc/T)-1)*sum;
P=exp(log)*Pc;
//cout << "Psat is returning " << P << " at T " << T << " and Pc " << Pc << " and Tp " << Tp << endl;
return P;
}

13
src/tpx/HFC134a.cpp
View file

@ -165,19 +165,6 @@ double HFC134a::Psat()
return Pc*exp(f/x1);
}
/*
double HFC134a::dPsatdT(){
if ((T < Tmn) || (T > Tc)) set_Err(TempError);
double x1 = T/Tc;
double x2 = 1.0 - x1;
double f = -7.686556*x2 + 2.311791*pow(x2,1.5)
- 2.039554*x2*x2 - 3.583758*pow(x2,4);
double fp = -7.686556 + 1.5*2.311791*pow(x2,0.5)
- 2.0*2.039554*x2 - 4.0*3.583758*pow(x2,3);
return -Pc*exp(f/x1)*(fp/T + f/(x1*T));
}
*/
double HFC134a::ldens()
{
if ((T < Tmn) || (T > Tc)) {

1
src/tpx/Hydrogen.cpp
View file

@ -206,7 +206,6 @@ double hydrogen::Pp()
{
double rt = 1.0/T;
double rt2 = rt*rt;
// double rt3 = rt*rt2;
double egrho = exp(-Gamma*Rho*Rho);
double P = Rho*R*T;

1
src/tpx/Oxygen.cpp
View file

@ -180,7 +180,6 @@ double oxygen::Pp()
{
double rt = 1.0/T;
double rt2 = rt*rt;
//double rt3 = rt*rt2;
double egrho = exp(-Gamma*Rho*Rho);
double P = Rho*R*T;

1
src/tpx/RedlichKwong.cpp
View file

@ -28,7 +28,6 @@ double RedlichKwong::sp()
{
const double Pref = 101325.0;
double rgas = 8314.3/m_mw;
//double ss = rgas*(log(Pref/(Rho*rgas*T)));
double sr = sresid();
double p = Pp();
return rgas*(log(Pref/p)) + sr + m_entropy_offset;

15
src/tpx/Water.cpp
View file

@ -168,21 +168,6 @@ double water::Psat()
return exp(log)*Pc;
}
/*
double water::dPsatdT(){
double log, sum1=0, sum2=0;
int i;
if ((T < Tmn) || (T > Tc))
set_Err(TempError); // Error("water::dPsatdT",TempError,T);
for (i=1;i<=8;i++)
sum1 += F[i-1]*pow(a*(T-Tp),double(i-1));
for (i=2;i<=8;i++)
sum2 += F[i-1]*a*(i-1)*pow(a*(T-Tp),double(i-2));
log = (Tc/T-1)*sum2 - Tc*sum1/(T*T);
return log*Psat();
}
*/
double water::ldens()
{
double sum=0;

28
src/transport/AqueousTransport.cpp
View file

@ -56,9 +56,6 @@ bool AqueousTransport::initLiquid(LiquidTransportParams& tr)
m_thermo->molecularWeights().end(), m_mw.begin());
// copy polynomials and parameters into local storage
//m_visccoeffs = tr.visccoeffs;
//m_condcoeffs = tr.condcoeffs;
//m_diffcoeffs = tr.diffcoeffs;
cout << "In AqueousTransport::initLiquid we need to replace" << endl
<< "LiquidTransportParams polynomial coefficients with" << endl
<< "those in LiquidTransportData as in SimpleTransport." << endl;
@ -336,15 +333,6 @@ void AqueousTransport::update_C()
{
doublereal pres = m_thermo->pressure();
// Check for changes in the mole fraction vector.
//int iStateNew = m_thermo->getIStateMF();
//if (iStateNew == m_iStateMF) {
// if (pres == m_press) {
// return;
// }
// } else {
// m_iStateMF = iStateNew;
//}
m_press = pres;
// signal that concentration-dependent quantities will need to
@ -463,16 +451,6 @@ void AqueousTransport::stefan_maxwell_solve()
// grab a local copy of the molecular weights
const vector_fp& M = m_thermo->molecularWeights();
// get the mean molecular weight of the mixture
//double M_mix = m_thermo->meanMolecularWeight();
// get the concentration of the mixture
//double rho = m_thermo->density();
//double c = rho/M_mix;
m_thermo->getMoleFractions(DATA_PTR(m_molefracs));
double T = m_thermo->temperature();
@ -534,9 +512,6 @@ void AqueousTransport::stefan_maxwell_solve()
}
}
//! invert and solve the system Ax = b. Answer is in m_B
//solve(m_A, m_B);
m_flux = m_B;
@ -563,9 +538,6 @@ void AqueousTransport::stefan_maxwell_solve()
}
}
//! invert and solve the system Ax = b. Answer is in m_B
//solve(m_A, m_B);
m_flux = m_B;

58
src/transport/LiquidTranInteraction.cpp
View file

@ -74,18 +74,6 @@ void LiquidTranInteraction::init(const XML_Node& compModelNode,
size_t nsp = thermo->nSpecies();
m_Dij.resize(nsp, nsp, 0.0);
m_Eij.resize(nsp, nsp, 0.0);
/*
m_Aij.resize(nsp);
m_Bij.resize(nsp);
m_Hij.resize(nsp);
m_Sij.resize(nsp);
for (int k = 0; k < nsp; k++ ){
(*m_Aij[k]).resize(nsp, nsp, 0.0);
(*m_Bij[k]).resize(nsp, nsp, 0.0);
(*m_Hij[k]).resize(nsp, nsp, 0.0);
(*m_Sij[k]).resize(nsp, nsp, 0.0);
}
*/
std::string speciesA;
std::string speciesB;
@ -110,10 +98,6 @@ void LiquidTranInteraction::init(const XML_Node& compModelNode,
throw CanteraError("TransportFactory::getLiquidInteractionsTransportData",
"Unknown species " + speciesB);
}
/* if (xmlChild.hasChild("Aij" ) ) {
m_Aij(iSpecies,jSpecies) = getFloat(xmlChild, "Aij", "toSI" );
m_Aij(jSpecies,iSpecies) = m_Aij(iSpecies,jSpecies) ;
}*/
if (xmlChild.hasChild("Eij")) {
m_Eij(iSpecies,jSpecies) = getFloat(xmlChild, "Eij", "actEnergy");
@ -123,9 +107,7 @@ void LiquidTranInteraction::init(const XML_Node& compModelNode,
if (xmlChild.hasChild("Aij")) {
vector_fp poly;
// poly0 = getFloat(poly, xmlChild, "Aij", "toSI" );
getFloatArray(xmlChild, poly, true, "toSI", "Aij");
// if (!poly.size() ) poly.push_back(poly0);
while (m_Aij.size()<poly.size()) {
DenseMatrix* aTemp = new DenseMatrix();
aTemp->resize(nsp, nsp, 0.0);
@ -133,14 +115,12 @@ void LiquidTranInteraction::init(const XML_Node& compModelNode,
}
for (int i = 0; i < (int)poly.size(); i++) {
(*m_Aij[i])(iSpecies,jSpecies) = poly[i];
//(*m_Aij[i])(jSpecies,iSpecies) = (*m_Aij[i])(iSpecies,jSpecies) ;
}
}
if (xmlChild.hasChild("Bij")) {
vector_fp poly;
getFloatArray(xmlChild, poly, true, "toSI", "Bij");
//if (!poly.size() ) poly.push_back(poly0);
while (m_Bij.size() < poly.size()) {
DenseMatrix* bTemp = new DenseMatrix();
bTemp->resize(nsp, nsp, 0.0);
@ -148,15 +128,12 @@ void LiquidTranInteraction::init(const XML_Node& compModelNode,
}
for (size_t i=0; i<poly.size(); i++) {
(*m_Bij[i])(iSpecies,jSpecies) = poly[i];
//(*m_Bij[i])(jSpecies,iSpecies) = (*m_Bij[i])(iSpecies,jSpecies) ;
}
}
if (xmlChild.hasChild("Hij")) {
vector_fp poly;
// poly0 = getFloat(poly, xmlChild, "Hij", "actEnergy" );
getFloatArray(xmlChild, poly, true, "actEnergy", "Hij");
// if (!poly.size() ) poly.push_back(poly0);
while (m_Hij.size()<poly.size()) {
DenseMatrix* hTemp = new DenseMatrix();
hTemp->resize(nsp, nsp, 0.0);
@ -165,15 +142,12 @@ void LiquidTranInteraction::init(const XML_Node& compModelNode,
for (size_t i=0; i<poly.size(); i++) {
(*m_Hij[i])(iSpecies,jSpecies) = poly[i];
(*m_Hij[i])(iSpecies,jSpecies) /= GasConstant;
//(*m_Hij[i])(jSpecies,iSpecies) = (*m_Hij[i])(iSpecies,jSpecies) ;
}
}
if (xmlChild.hasChild("Sij")) {
vector_fp poly;
// poly0 = getFloat(poly, xmlChild, "Sij", "actEnergy" );
getFloatArray(xmlChild, poly, true, "actEnergy", "Sij");
// if (!poly.size() ) poly.push_back(poly0);
while (m_Sij.size()<poly.size()) {
DenseMatrix* sTemp = new DenseMatrix();
sTemp->resize(nsp, nsp, 0.0);
@ -182,16 +156,9 @@ void LiquidTranInteraction::init(const XML_Node& compModelNode,
for (size_t i=0; i<poly.size(); i++) {
(*m_Sij[i])(iSpecies,jSpecies) = poly[i];
(*m_Sij[i])(iSpecies,jSpecies) /= GasConstant;
//(*m_Sij[i])(jSpecies,iSpecies) = (*m_Sij[i])(iSpecies,jSpecies) ;
}
}
/*0 if (xmlChild.hasChild("Sij" ) ) {
m_Sij(iSpecies,jSpecies) = getFloat(xmlChild, "Sij", "toSI" );
m_Sij(iSpecies,jSpecies) /= GasConstant;
//m_Sij(jSpecies,iSpecies) = m_Sij(iSpecies,jSpecies) ;
}*/
if (xmlChild.hasChild("Dij")) {
m_Dij(iSpecies,jSpecies) = getFloat(xmlChild, "Dij", "toSI");
m_Dij(jSpecies,iSpecies) = m_Dij(iSpecies,jSpecies) ;
@ -239,18 +206,10 @@ doublereal LTI_Solvent::getMixTransProp(doublereal* speciesValues, doublereal* s
//if weightings are specified, use those
if (speciesWeight) {
for (size_t k = 0; k < nsp; k++) {
//molefracs[k] = molefracs[k];
// should be: molefracs[k] = molefracs[k]*speciesWeight[k]; for consistency, but weight(solvent)=1?
}
} else {
throw CanteraError("LTI_Solvent::getMixTransProp","You should be specifying the speciesWeight");
/* //This does not follow directly a solvent model
//although if the solvent mole fraction is dominant
//and the other species values are given or zero,
//it should work.
for (int k = 0; k < nsp; k++) {
value += speciesValues[k] * molefracs[k];
}*/
}
for (size_t i = 0; i < nsp; i++) {
@ -284,7 +243,6 @@ doublereal LTI_Solvent::getMixTransProp(std::vector<LTPspecies*> LTPptrs)
doublereal value = 0.0;
for (size_t k = 0; k < nsp; k++) {
//molefracs[k] = molefracs[k];
// should be: molefracs[k] = molefracs[k]*LTPptrs[k]->getMixWeight(); for consistency, but weight(solvent)=1?
}
@ -455,11 +413,9 @@ doublereal LTI_Log_MoleFracs::getMixTransProp(doublereal* speciesValues, doubler
for (size_t j = 0; j < nsp; j++) {
for (size_t k = 0; k < m_Hij.size(); k++) {
value += molefracs[i]*molefracs[j]*(*m_Hij[k])(i,j)/temp*pow(molefracs[i], (int) k);
//cout << "value = " << value << ", m_Sij = " << (*m_Sij[k])(i,j) << ", m_Hij = " << (*m_Hij[k])(i,j) << endl;
}
for (size_t k = 0; k < m_Sij.size(); k++) {
value -= molefracs[i]*molefracs[j]*(*m_Sij[k])(i,j)*pow(molefracs[i], (int) k);
//cout << "value = " << value << ", m_Sij = " << (*m_Sij[k])(i,j) << ", m_Hij = " << (*m_Hij[k])(i,j) << endl;
}
}
}
@ -488,21 +444,14 @@ doublereal LTI_Log_MoleFracs::getMixTransProp(std::vector<LTPspecies*> LTPptrs)
for (size_t j = 0; j < nsp; j++) {
for (size_t k = 0; k < m_Hij.size(); k++) {
value += molefracs[i]*molefracs[j]*(*m_Hij[k])(i,j)/temp*pow(molefracs[i], (int) k);
//cout << "1 = " << molefracs[i]+molefracs[j] << endl;
//cout << "value = " << value << ", m_Sij = " << (*m_Sij[k])(i,j) << ", m_Hij = " << (*m_Hij[k])(i,j) << endl;
}
for (size_t k = 0; k < m_Sij.size(); k++) {
value -= molefracs[i]*molefracs[j]*(*m_Sij[k])(i,j)*pow(molefracs[i], (int) k);
//cout << "1 = " << molefracs[i]+molefracs[j] << endl;
//cout << "value = " << value << ", m_Sij = " << (*m_Sij[k])(i,j) << ", m_Hij = " << (*m_Hij[k])(i,j) << endl;
}
}
}
value = exp(value);
// cout << ", viscSpeciesA = " << LTPptrs[0]->getSpeciesTransProp() << endl;
//cout << ", viscSpeciesB = " << LTPptrs[1]->getSpeciesTransProp() << endl;
//cout << "value = " << value << " FINAL" << endl;
return value;
}
@ -568,11 +517,9 @@ void LTI_StefanMaxwell_PPN::setParameters(LiquidTransportParams& trParam)
{
size_t nsp = m_thermo->nSpecies();
size_t nsp2 = nsp*nsp;
//vector<std
m_ionCondMix = 0;
m_ionCondMixModel = trParam.ionConductivity;
//trParam.ionConductivity = 0;
m_ionCondSpecies.resize(nsp,0);
m_mobRatMix.resize(nsp,nsp,0.0);
m_mobRatMixModel.resize(nsp2);
@ -583,26 +530,21 @@ void LTI_StefanMaxwell_PPN::setParameters(LiquidTransportParams& trParam)
for (size_t k = 0; k < nsp2; k++) {
m_mobRatMixModel[k] = trParam.mobilityRatio[k];
//trParam.mobilityRatio[k] = 0;
m_mobRatSpecies[k].resize(nsp,0);
}
for (size_t k = 0; k < nsp; k++) {
m_selfDiffMixModel[k] = trParam.selfDiffusion[k];
//trParam.selfDiffusion[k] = 0;
m_selfDiffSpecies[k].resize(nsp,0);
}
for (size_t k = 0; k < nsp; k++) {
Cantera::LiquidTransportData& ltd = trParam.LTData[k];
m_ionCondSpecies[k] = ltd.ionConductivity;
//ltd.ionConductivity = 0;
for (size_t j = 0; j < nsp2; j++) {
m_mobRatSpecies[j][k] = ltd.mobilityRatio[j];
//ltd.mobilityRatio[j] = 0;
}
for (size_t j = 0; j < nsp; j++) {
m_selfDiffSpecies[j][k] = ltd.selfDiffusion[j];
//ltd.selfDiffusion[j] = 0;
}
}
}

53
src/transport/LiquidTransport.cpp
View file

@ -219,7 +219,6 @@ LiquidTransport::~LiquidTransport()
delete m_ionCondMixModel;
delete m_lambdaMixModel;
delete m_diffMixModel;
//if ( m_radiusMixModel ) delete m_radiusMixModel;
}
//=============================================================================================================================
bool LiquidTransport::initLiquid(LiquidTransportParams& tr)
@ -335,7 +334,6 @@ bool LiquidTransport::initLiquid(LiquidTransportParams& tr)
m_ionCondMixModel = tr.ionConductivity;
tr.ionConductivity = 0;
//m_mobRatMixModel = tr.mobilityRatio;
m_lambdaMixModel = tr.thermalCond;
tr.thermalCond = 0;
@ -440,17 +438,6 @@ doublereal LiquidTransport::ionConductivity()
m_ionCondmix = m_ionCondMixModel->getMixTransProp(m_ionCondTempDep_Ns);
return m_ionCondmix;
/*
// update m_ionCondSpecies[] if necessary
if (!m_ionCond_temp_ok) {
updateIonConductivity_T();
}
if (!m_ionCond_conc_ok) {
updateIonConductivity_C();
}
*/
}
void LiquidTransport::getSpeciesIonConductivity(doublereal* ionCond)
@ -570,9 +557,6 @@ void LiquidTransport::getBinaryDiffCoeffs(size_t ld, doublereal* d)
for (size_t i = 0; i < m_nsp; i++) {
for (size_t j = 0; j < m_nsp; j++) {
//if (!( ( m_bdiff(i,j) > 0.0 ) | ( m_bdiff(i,j) < 0.0 ))){
// throw CanteraError("LiquidTransport::getBinaryDiffCoeffs ",
// "m_bdiff has zero entry in non-diagonal.");}
d[ld*j + i] = 1.0 / m_bdiff(i,j);
}
@ -955,12 +939,6 @@ void LiquidTransport::updateHydrodynamicRadius_T()
void LiquidTransport::update_Grad_lnAC()
{
doublereal grad_T;
// static vector_fp grad_lnAC(m_nsp), grad_X(m_nsp);
// IonsFromNeutralVPSSTP * tempIons = dynamic_cast<IonsFromNeutralVPSSTP *> m_thermo;
//MargulesVPSSTP * tempMarg = dynamic_cast<MargulesVPSSTP *> (tempIons->neutralMoleculePhase_);
//m_thermo->getdlnActCoeffdlnX( DATA_PTR(grad_lnAC) );
for (size_t k = 0; k < m_nDim; k++) {
grad_T = m_Grad_T[k];
const int start = m_nsp*k;
@ -971,7 +949,6 @@ void LiquidTransport::update_Grad_lnAC()
} else {
m_Grad_lnAC[start+i] += m_Grad_X[start+i]/m_molefracs[i];
}
// std::cout << k << " m_Grad_lnAC = " << m_Grad_lnAC[k] << std::endl;
}
return;
@ -1001,7 +978,6 @@ void LiquidTransport::stefan_maxwell_solve()
update_Grad_lnAC() ;
//m_thermo->getStandardVolumes(DATA_PTR(m_volume_spec));
m_thermo->getActivityCoefficients(DATA_PTR(m_actCoeff));
/*
@ -1033,7 +1009,6 @@ void LiquidTransport::stefan_maxwell_solve()
for (size_t i = 0; i < m_nsp; i++) {
m_Grad_mu[a*m_nsp + i] =
m_chargeSpecies[i] * Faraday * m_Grad_V[a]
//+ (m_volume_spec[i] - M[i]/dens_) * m_Grad_P[a]
+ GasConstant * T * m_Grad_lnAC[a*m_nsp+i];
}
}
@ -1085,9 +1060,6 @@ void LiquidTransport::stefan_maxwell_solve()
m_A(i,i) = 0.0;
for (size_t j = 0; j < m_nsp; j++) {
if (j != i) {
//if ( !( m_bdiff(i,j) > 0.0 ) )
//throw CanteraError("LiquidTransport::stefan_maxwell_solve",
// "m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] * m_bdiff(i,j);
m_A(i,i) -= tmp;
m_A(i,j) = tmp;
@ -1098,29 +1070,10 @@ void LiquidTransport::stefan_maxwell_solve()
//! invert and solve the system Ax = b. Answer is in m_B
solve(m_A, m_B);
/*
condSum2 = m_chargeSpecies[1]*m_chargeSpecies[1]*m_molefracs_tran[1]*m_bdiff(2,3) +
m_chargeSpecies[2]*m_chargeSpecies[2]*m_molefracs_tran[2]*m_bdiff(1,3) +
m_chargeSpecies[3]*m_chargeSpecies[3]*m_molefracs_tran[3]*m_bdiff(1,2);
condSum1 = m_molefracs_tran[1]*m_bdiff(1,2)*m_bdiff(1,3) +
m_molefracs_tran[2]*m_bdiff(2,3)*m_bdiff(1,2) +
m_molefracs_tran[3]*m_bdiff(1,3)*m_bdiff(2,3);
condSum2 = condSum2/condSum1*Faraday*Faraday/GasConstant/T/vol;
*/
condSum1 = 0;
for (size_t i = 0; i < m_nsp; i++) {
condSum1 -= Faraday*m_chargeSpecies[i]*m_B(i,0)*m_molefracs_tran[i]/vol;
}
/*
Check Mobility Ratio of Cations
cout << "mobility ratio = " << m_chargeSpecies[1]*(m_B(1,0)-m_B(2,0))/m_chargeSpecies[0]/(m_B(0,0)-m_B(2,0)) << endl;
*/
// cout << condSum1 << " = " << condSum2 << endl;
break;
case 2: /* 2-D approximation */
m_B(0,0) = 0.0;
@ -1149,9 +1102,6 @@ void LiquidTransport::stefan_maxwell_solve()
m_A(i,i) = 0.0;
for (size_t j = 0; j < m_nsp; j++) {
if (j != i) {
//if ( !( m_bdiff(i,j) > 0.0 ) )
//throw CanteraError("LiquidTransport::stefan_maxwell_solve",
// "m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] * m_bdiff(i,j);
m_A(i,i) -= tmp;
m_A(i,j) = tmp;
@ -1194,9 +1144,6 @@ void LiquidTransport::stefan_maxwell_solve()
m_A(i,i) = 0.0;
for (size_t j = 0; j < m_nsp; j++) {
if (j != i) {
//if ( !( m_bdiff(i,j) > 0.0 ) )
//throw CanteraError("LiquidTransport::stefan_maxwell_solve",
// "m_bdiff has zero entry in non-diagonal.");
tmp = m_molefracs_tran[j] * m_bdiff(i,j);
m_A(i,i) -= tmp;
m_A(i,j) = tmp;

17
src/transport/MultiTransport.cpp
View file

@ -188,19 +188,11 @@ void MultiTransport::solveLMatrixEquation()
// in m_a should provide a good starting guess, so convergence
// should be fast.
//if (m_gmres) {
// gmres(m_mgmres, 3*m_nsp, m_Lmatrix, m_b.begin(),
// m_a.begin(), m_eps_gmres);
// m_lmatrix_soln_ok = true;
// m_l0000_ok = true; // L matrix not modified by GMRES
//}
//else {
copy(m_b.begin(), m_b.end(), m_a.begin());
try {
solve(m_Lmatrix, DATA_PTR(m_a));
} catch (CanteraError& err) {
err.save();
//if (info != 0) {
throw CanteraError("MultiTransport::solveLMatrixEquation",
"error in solving L matrix.");
}
@ -263,11 +255,6 @@ void MultiTransport::getSpeciesFluxes(size_t ndim, const doublereal* const grad_
for (size_t n = 0; n < ldx*ndim; n++) {
grx[n] = grad_X[n];
}
//for (n = 0; n < ndim; n++) {
// gsave[n] = grad_X[jmax + n*ldx]; // save the input mole frac gradient
//grad_X[jmax + n*ldx] = 0.0;
// grx[jmax + n*ldx] = 0.0;
// }
// copy grad_X to fluxes
const doublereal* gx;
@ -300,7 +287,6 @@ void MultiTransport::getSpeciesFluxes(size_t ndim, const doublereal* const grad_
for (size_t i = 0; i < m_nsp; i++) {
fluxes[i + offset] *= rho * y[i] / pp;
}
//grad_X[jmax + n*ldx] = gsave[n];
}
// thermal diffusion
@ -453,7 +439,6 @@ void MultiTransport::getMultiDiffCoeffs(const size_t ld, doublereal* const d)
m_l0000_ok = false; // matrix is overwritten by inverse
m_lmatrix_soln_ok = false;
//doublereal pres = m_thermo->pressure();
doublereal prefactor = 16.0 * m_temp
* m_thermo->meanMolecularWeight()/(25.0 * p);
doublereal c;
@ -563,7 +548,6 @@ void MultiTransport::updateThermal_T()
m_cinternal[k] = cp[k] - 2.5;
}
// m_thermo->update_T(m_update_thermal_T);
m_thermal_tlast = m_thermo->temperature();
}
@ -604,7 +588,6 @@ void MultiTransport::eval_L0010(const doublereal* const x)
doublereal sum, wj, xj;
for (size_t j = 0; j < m_nsp; j++) {
//constant = prefactor * x[j];
xj = x[j];
wj = m_mw[j];
sum = 0.0;

43
src/transport/PecosTransport.cpp
View file

@ -427,10 +427,6 @@ void PecosTransport::updateDiff_T()
void PecosTransport::updateSpeciesViscosities()
{
// blottner
// return 0.10*std::exp(_a*(logT*logT) + _b*logT + _c);
int k;
// iterate over species, update pure-species viscosity
for (k = 0; k < m_nsp; k++) {
@ -444,28 +440,6 @@ void PecosTransport::updateSpeciesViscosities()
void PecosTransport::read_blottner_transport_table()
{
// istringstream blot
// ("Air 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
// "CPAir 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
// "N 1.15572000000e-02 6.03167900000e-01 -1.24327495000e+01\n"
// "N2 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
// "CPN2 2.68142000000e-02 3.17783800000e-01 -1.13155513000e+01\n"
// "NO 4.36378000000e-02 -3.35511000000e-02 -9.57674300000e+00\n"
// "O 2.03144000000e-02 4.29440400000e-01 -1.16031403000e+01\n"
// "O2 4.49290000000e-02 -8.26158000000e-02 -9.20194750000e+00\n"
// "C -8.3285e-3 0.7703240 -12.7378000\n"
// "C2 -8.4311e-3 0.7876060 -13.0268000\n"
// "C3 -8.4312e-3 0.7876090 -12.8240000\n"
// "C2H -2.4241e-2 1.0946550 -14.5835500\n"
// "CN -8.3811e-3 0.7860330 -12.9406000\n"
// "CO -0.019527394 1.013295 -13.97873\n"
// "CO2 -0.019527387 1.047818 -14.32212\n"
// "HCN -2.4241e-2 1.0946550 -14.5835500\n"
// "H -8.3912e-3 0.7743270 -13.6653000\n"
// "H2 -8.3346e-3 0.7815380 -13.5351000\n"
// "e 0.00000000000e+00 0.00000000000e+00 -1.16031403000e+01\n");
//
// from: AIAA-1997-2474 and Sandia Report SC-RR-70-754
//
// # Air -- Identical to N2 fit
@ -544,23 +518,6 @@ void PecosTransport::read_blottner_transport_table()
} // done with for loop
}
// for (k = 0; k < m_nsp; k++)
// {
// string sss = m_thermo->speciesName(k);
// cout << sss << endl;
// cout << a[k] << endl;
// cout << b[k] << endl;
// cout << c[k] << endl;
// }
// simple sanity check
// if(i != m_nsp-1)
// {
// std::cout << "error\n" << i << std::endl;
// }
}
void PecosTransport::updateViscosity_T()

87
src/transport/SimpleTransport.cpp
View file

@ -192,39 +192,11 @@ bool SimpleTransport::initLiquid(LiquidTransportParams& tr)
m_coeffVisc_Ns.clear();
m_coeffVisc_Ns.resize(m_nsp);
//Cantera::LiquidTransportData &ltd0 = tr.LTData[0];
std::string spName = m_thermo->speciesName(0);
/*
LiquidTR_Model vm0 = ltd0.model_viscosity;
std::string spName0 = m_thermo->speciesName(0);
if (vm0 == LTR_MODEL_CONSTANT) {
tempDepType_ = 0;
} else if (vm0 == LTR_MODEL_ARRHENIUS) {
tempDepType_ = 1;
} else if (vm0 == LTR_MODEL_NOTSET) {
throw CanteraError("SimpleTransport::initLiquid",
"Viscosity Model is not set for species " + spName0 + " in the input file");
} else {
throw CanteraError("SimpleTransport::initLiquid",
"Viscosity Model for species " + spName0 + " is not handled by this object");
}
*/
for (size_t k = 0; k < m_nsp; k++) {
spName = m_thermo->speciesName(k);
Cantera::LiquidTransportData& ltd = tr.LTData[k];
//LiquidTR_Model vm = ltd.model_viscosity;
//vector_fp &kentry = m_coeffVisc_Ns[k];
/*
if (vm != vm0) {
if (compositionDepType_ != 0) {
throw CanteraError(" SimpleTransport::initLiquid",
"different viscosity models for species " + spName + " and " + spName0 );
} else {
kentry = m_coeffVisc_Ns[0];
}
}
*/
m_coeffVisc_Ns[k] = ltd.viscosity;
ltd.viscosity = 0;
}
@ -235,27 +207,10 @@ bool SimpleTransport::initLiquid(LiquidTransportParams& tr)
m_condSpecies.resize(m_nsp);
m_coeffLambda_Ns.clear();
m_coeffLambda_Ns.resize(m_nsp);
//LiquidTR_Model cm0 = ltd0.model_thermalCond;
//if (cm0 != vm0) {
// throw CanteraError("SimpleTransport::initLiquid",
// "Conductivity model is not the same as the viscosity model for species " + spName0);
// }
for (size_t k = 0; k < m_nsp; k++) {
spName = m_thermo->speciesName(k);
Cantera::LiquidTransportData& ltd = tr.LTData[k];
//LiquidTR_Model cm = ltd.model_thermalCond;
//vector_fp &kentry = m_coeffLambda_Ns[k];
/*
if (cm != cm0) {
if (compositionDepType_ != 0) {
throw CanteraError(" SimpleTransport::initLiquid",
"different thermal conductivity models for species " + spName + " and " + spName0);
} else {
kentry = m_coeffLambda_Ns[0];
}
}
*/
m_coeffLambda_Ns[k] = ltd.thermalCond;
ltd.thermalCond = 0;
}
@ -268,52 +223,10 @@ bool SimpleTransport::initLiquid(LiquidTransportParams& tr)
m_diffSpecies.resize(m_nsp);
m_coeffDiff_Ns.clear();
m_coeffDiff_Ns.resize(m_nsp);
//LiquidTR_Model dm0 = ltd0.model_speciesDiffusivity;
/*
if (dm0 != vm0) {
if (dm0 == LTR_MODEL_NOTSET) {
LiquidTR_Model rm0 = ltd0.model_hydroradius;
if (rm0 != vm0) {
throw CanteraError("SimpleTransport::initLiquid",
"hydroradius model is not the same as the viscosity model for species " + spName0);
} else {
useHydroRadius_ = true;
}
}
}
*/
for (size_t k = 0; k < m_nsp; k++) {
spName = m_thermo->speciesName(k);
Cantera::LiquidTransportData& ltd = tr.LTData[k];
/*
LiquidTR_Model dm = ltd.model_speciesDiffusivity;
if (dm == LTR_MODEL_NOTSET) {
LiquidTR_Model rm = ltd.model_hydroradius;
if (rm == LTR_MODEL_NOTSET) {
throw CanteraError("SimpleTransport::initLiquid",
"Neither diffusivity nor hydroradius is set for species " + spName);
}
if (rm != vm0) {
throw CanteraError("SimpleTransport::initLiquid",
"hydroradius model is not the same as the viscosity model for species " + spName);
}
if (rm != LTR_MODEL_CONSTANT) {
throw CanteraError("SimpleTransport::initLiquid",
"hydroradius model is not constant for species " + spName0);
}
vector_fp &kentry = m_coeffHydroRadius_Ns[k];
kentry = ltd.hydroradius;
} else {
if (dm != dm0) {
throw CanteraError(" SimpleTransport::initLiquid",
"different diffusivity models for species " + spName + " and " + spName0 );
}
vector_fp &kentry = m_coeffDiff_Ns[k];
kentry = ltd.speciesDiffusivity;
}
*/
m_coeffDiff_Ns[k] = ltd.speciesDiffusivity;
ltd.speciesDiffusivity = 0;

9
src/transport/SolidTransport.cpp
View file

@ -76,15 +76,6 @@ bool SolidTransport::initSolid(SolidTransportData& tr)
{
m_thermo = tr.thermo;
tr.thermo = 0;
//m_nsp = m_thermo->nSpecies();
//m_tmin = m_thermo->minTemp();
//m_tmax = m_thermo->maxTemp();
// make a local copy of the molecular weights
//m_mw.resize(m_nsp, 0.0);
//copy(m_thermo->molecularWeights().begin(),
// m_thermo->molecularWeights().end(), m_mw.begin());
m_ionConductivity = tr.ionConductivity;
tr.ionConductivity = 0;
m_electConductivity = tr.electConductivity;

18
src/transport/TransportFactory.cpp
View file

@ -178,7 +178,6 @@ TransportFactory::TransportFactory() :
m_models["User"] = cUserTransport;
m_models["Pecos"] = cPecosTransport;
m_models["None"] = None;
//m_models["Radiative"] = cRadiative;
for (map<string, int>::iterator iter = m_models.begin();
iter != m_models.end();
iter++) {
@ -314,8 +313,6 @@ LiquidTranInteraction* TransportFactory::newLTI(const XML_Node& trNode,
//
lti = new LiquidTranInteraction(tp_ind);
lti->init(trNode, thermo);
// throw CanteraError("TransportFactory::newLTI()",
// "unknown Liquid Transport Interaction submodel: " + model );
}
return lti;
}
@ -563,8 +560,6 @@ void TransportFactory::setupLiquidTransport(std::ostream& flog, thermo_t* thermo
// Need to identify a method to obtain interaction matrices.
// This will fill LiquidTransportParams members visc_Eij, visc_Sij
// trParam.visc_Eij.resize(nsp,nsp);
// trParam.visc_Sij.resize(nsp,nsp);
trParam.thermalCond_Aij.resize(nsp,nsp);
trParam.diff_Dij.resize(nsp,nsp);
trParam.radius_Aij.resize(nsp,nsp);
@ -602,15 +597,8 @@ void TransportFactory::setupSolidTransport(std::ostream& flog, thermo_t* thermo,
copy(trParam.thermo->molecularWeights().begin(),
trParam.thermo->molecularWeights().end(), trParam.mw.begin());
// Resize all other vectors in trParam
//trParam.LTData.resize(nsp);
XML_Node root, log;
// Note that getSolidSpeciesTransportData just populates the pure species transport data.
// const std::vector<const XML_Node*> & species_database = thermo->speciesData();
// getSolidSpeciesTransportData(species_database, log, trParam.thermo->speciesNames(), trParam);
// getSolidTransportData() populates the
// phase transport models like electronic conductivity
// thermal conductivity, interstitial diffusion
@ -1148,7 +1136,6 @@ void TransportFactory::getSolidTransportData(const XML_Node& transportNode,
ThermoPhase* temp_thermo = trParam.thermo;
//tranTypeNode contains the interaction model
// XML_Node &compDepNode = tranTypeNode.child("compositionDependence");
switch (m_tranPropMap[nodeName]) {
case TP_IONCONDUCTIVITY:
trParam.ionConductivity = newLTP(tranTypeNode, phaseName,
@ -1183,9 +1170,6 @@ void TransportFactory::getSolidTransportData(const XML_Node& transportNode,
} catch (CanteraError) {
showErrors(std::cout);
}
//catch(CanteraError) {
// ;
//}
return;
}
@ -1440,8 +1424,6 @@ void TransportFactory::fitProperties(GasTransportParams& tr,
// NOTE: THIS CORRECTION IS NOT APPLIED
doublereal fkj, fjk;
getBinDiffCorrection(t, tr, integrals, k, j, 1.0, 1.0, fkj, fjk);
//diffcoeff *= fkj;
if (mode == CK_Mode) {
diff[n] = log(diffcoeff);

1
src/zeroD/FlowReactor.cpp
View file

@ -50,7 +50,6 @@ void FlowReactor::updateState(doublereal* y)
m_dist = y[0];
m_speed = y[1];
doublereal* mss = y + 2;
// doublereal mass = accumulate(y+2, y+2+m_nsp, 0.0);
m_thermo->setMassFractions(mss);
doublereal rho = m_rho0 * m_speed0/m_speed;

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