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Put in a scale factor for mole number within the nondimensionalization

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routines. Now, the code can solve equilibrium problems for virtually
any range of total mole numbers.
This commit is contained in:
Harry Moffat 2008-07-29 16:23:29 +00:00
parent e91bdbe60d
commit a441bbf272
5 changed files with 150 additions and 56 deletions
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112
Cantera/src/equil/vcs_nondim.cpp
View file

@ -16,6 +16,8 @@
#include "vcs_solve.h"
#include "vcs_internal.h"
#include "vcs_VolPhase.h"
#include "stringUtils.h"
namespace VCSnonideal {
@ -82,7 +84,7 @@ namespace VCSnonideal {
default:
plogf("vcs_nondimMult_TP error: unknown units: %d\n", mu_units);
plogendl();
exit(-1);
std::exit(-1);
}
return rt;
}
@ -122,17 +124,73 @@ namespace VCSnonideal {
}
m_Faraday_dim = vcs_nondim_Farad(m_VCS_UnitsFormat, m_temperature);
if (m_VCS_UnitsFormat == VCS_UNITS_MKS) {
for (i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
//m_molNumSpecies_old[i] *= 1.0E3;
m_molNumSpecies_old[i] *= 1.0;
/*
* Scale the total moles if necessary:
* First find out the total moles
*/
double tmole_orig = vcs_tmoles();
/*
* Then add in the total moles of elements that are goals. Either one
* or the other is specified here.
*/
double esum = 0.0;
for (i = 0; i < m_numElemConstraints; ++i) {
if (m_elType[i] == VCS_ELEM_TYPE_ABSPOS) {
esum += fabs(m_elemAbundancesGoal[i]);
}
}
tmole_orig += esum;
/*
* Ok now test out the bounds on the total moles that this program can
* handle. These are a bit arbitrary. However, it would seem that any
* reasonable input would be between these two numbers below.
*/
if (tmole_orig < 1.0E-200 || tmole_orig > 1.0E200) {
plogf(" VCS_SOLVE::vcs_nondim_TP ERROR: Total input moles , %g, is outside the range handled by vcs. exit",
tmole_orig);
plogendl();
throw vcsError("VCS_SOLVE::vcs_nondim_TP", " Total input moles ," + Cantera::fp2str(tmole_orig) +
"is outside the range handled by vcs.\n");
}
// Determine the scale of the problem
if (tmole_orig > 1.0E4) {
m_totalMoleScale = tmole_orig / 1.0E4;
} else if (tmole_orig < 1.0E-4) {
m_totalMoleScale = tmole_orig / 1.0E-4;
} else {
m_totalMoleScale = 1.0;
}
if (m_totalMoleScale != 1.0) {
if (m_VCS_UnitsFormat == VCS_UNITS_MKS) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- vcs_nondim_TP() called: USING A MOLE SCALE OF %g until further notice", m_totalMoleScale);
plogendl();
}
#endif
for (i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
m_molNumSpecies_old[i] *= (1.0 / m_totalMoleScale);
}
}
for (i = 0; i < m_numElemConstraints; ++i) {
m_elemAbundancesGoal[i] *= (1.0 / m_totalMoleScale);
}
for (int iph = 0; iph < m_numPhases; iph++) {
TPhInertMoles[iph] *= (1.0 / m_totalMoleScale);
if (TPhInertMoles[iph] != 0.0) {
vcs_VolPhase *vphase = m_VolPhaseList[iph];
vphase->setTotalMolesInert(TPhInertMoles[iph]);
}
}
}
for (i = 0; i < m_numElemConstraints; ++i) {
//m_elemAbundancesGoal[i] *= 1.0E3;
m_elemAbundancesGoal[i] *= 1.0;
}
vcs_tmoles();
}
}
}
@ -166,19 +224,33 @@ namespace VCSnonideal {
}
m_Faraday_dim *= tf;
}
if (m_VCS_UnitsFormat == VCS_UNITS_MKS) {
for (i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
//m_molNumSpecies_old[i] /= 1.0E3;
m_molNumSpecies_old[i] /= 1.0;
if (m_totalMoleScale != 1.0) {
if (m_VCS_UnitsFormat == VCS_UNITS_MKS) {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- vcs_redim_TP() called: getting rid of mole scale of %g", m_totalMoleScale);
plogendl();
}
}
for (i = 0; i < m_numElemConstraints; ++i) {
//m_elemAbundancesGoal[i] /= 1.0E3;
m_elemAbundancesGoal[i] /= 1.0;
#endif
for (i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
m_molNumSpecies_old[i] *= m_totalMoleScale;
}
}
for (i = 0; i < m_numElemConstraints; ++i) {
m_elemAbundancesGoal[i] *= m_totalMoleScale;
}
for (int iph = 0; iph < m_numPhases; iph++) {
TPhInertMoles[iph] *= m_totalMoleScale;
if (TPhInertMoles[iph] != 0.0) {
vcs_VolPhase *vphase = m_VolPhaseList[iph];
vphase->setTotalMolesInert(TPhInertMoles[iph]);
}
}
vcs_tmoles();
}
}
}
// Computes the current elemental abundances vector

71
Cantera/src/equil/vcs_report.cpp
View file

@ -32,21 +32,18 @@ namespace VCSnonideal {
}
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
int VCS_SOLVE::vcs_report(int iconv)
/**************************************************************************
*
* vcs_report:
*
* Print out a report on the state of the equilibrium problem to
* standard output.
* This prints out the current contents of the VCS_SOLVE class, V.
* The "old" solution vector is printed out.
***************************************************************************/
{
/**************************************************************************
*
* vcs_report:
*
* Print out a report on the state of the equilibrium problem to
* standard output.
* This prints out the current contents of the VCS_SOLVE class, V.
* The "old" solution vector is printed out.
***************************************************************************/
int VCS_SOLVE::vcs_report(int iconv) {
bool printActualMoles = true;
int i, j, l, k, inertYes = FALSE, kspec;
int nspecies = m_numSpeciesTot;
double g;
@ -86,6 +83,11 @@ namespace VCSnonideal {
if (m_unitsState == VCS_DIMENSIONAL_G) {
vcs_nondim_TP();
}
double molScale = 1.0;
if (printActualMoles) {
molScale = m_totalMoleScale;
}
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesTot);
/* ******************************************************** */
@ -110,9 +112,13 @@ namespace VCSnonideal {
m_totalVol = vcs_VolTotal(m_temperature, m_pressurePA,
VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_PMVolumeSpecies));
plogf("\t\tTemperature = %15.2g Kelvin\n", m_temperature);
plogf("\t\tPressure = %15.5g Pa \n", m_pressurePA);
plogf("\t\tVolume = %15.5g m**3\n", m_totalVol);
plogf("\t\tTemperature = %15.2g Kelvin\n", m_temperature);
plogf("\t\tPressure = %15.5g Pa \n", m_pressurePA);
plogf("\t\ttotal Volume = %15.5g m**3\n", m_totalVol * molScale);
if (!printActualMoles) {
plogf("\t\tMole Scale = %15.5g kmol (all mole numbers and volumes are scaled by this value)\n",
molScale);
}
/*
* -------- TABLE OF SPECIES IN DECREASING MOLE NUMBERS --------------
@ -125,8 +131,8 @@ namespace VCSnonideal {
for (i = 0; i < m_numComponents; ++i) {
plogf(" %-12.12s", m_speciesName[i].c_str());
print_space(13);
plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[i],
m_molNumSpecies_new[i], m_feSpecies_old[i]);
plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[i] * molScale,
m_molNumSpecies_new[i] * molScale, m_feSpecies_old[i]);
plogf(" %3d", m_speciesUnknownType[i]);
plogf("\n");
}
@ -136,15 +142,15 @@ namespace VCSnonideal {
print_space(13);
if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_MOLNUM) {
plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[l],
m_molNumSpecies_new[l], m_feSpecies_old[l]);
plogf("%14.7E %14.7E %12.4E", m_molNumSpecies_old[l] * molScale,
m_molNumSpecies_new[l] * molScale, m_feSpecies_old[l]);
plogf(" KMolNum ");
} else if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
plogf(" NA %14.7E %12.4E", 1.0, m_feSpecies_old[l]);
plogf(" Voltage = %14.7E", m_molNumSpecies_old[l]);
plogf(" Voltage = %14.7E", m_molNumSpecies_old[l] * molScale);
} else {
plogf("we have a problem\n");
exit(-1);
std::exit(-1);
}
plogf("\n");
}
@ -157,7 +163,7 @@ namespace VCSnonideal {
plogf(" Inert Species in phase %16s ",
(m_VolPhaseList[i])->PhaseName.c_str());
}
plogf("%14.7E %14.7E %12.4E\n", TPhInertMoles[i],
plogf("%14.7E %14.7E %12.4E\n", TPhInertMoles[i] * molScale,
TPhInertMoles[i] / m_tPhaseMoles_old[i], 0.0);
}
}
@ -167,7 +173,8 @@ namespace VCSnonideal {
plogf(" %-12.12s", m_speciesName[kspec].c_str());
// Note m_deltaGRxn_new[] stores in kspec slot not irxn slot, after solve
plogf(" %14.7E %14.7E %12.4E",
m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec], m_deltaGRxn_new[kspec]);
m_molNumSpecies_old[kspec]*molScale,
m_molNumSpecies_new[kspec]*molScale, m_deltaGRxn_new[kspec]);
if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) {
plogf(" KMol_Num");
} else if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
@ -199,7 +206,7 @@ namespace VCSnonideal {
plogf(" | |\n");
plogf(" NonComponent | Moles |");
for (j = 0; j < m_numComponents; j++) {
plogf(" %10.3g", m_molNumSpecies_old[j]);
plogf(" %10.3g", m_molNumSpecies_old[j] * molScale);
}
plogf(" | DG/RT Rxn |\n");
print_line("-", m_numComponents*10 + 45);
@ -207,7 +214,7 @@ namespace VCSnonideal {
int kspec = m_indexRxnToSpecies[irxn];
plogf(" %3d ", kspec);
plogf("%-10.10s", m_speciesName[kspec].c_str());
plogf("|%10.3g |", m_molNumSpecies_old[kspec]);
plogf("|%10.3g |", m_molNumSpecies_old[kspec]*molScale);
for (j = 0; j < m_numComponents; j++) {
plogf(" %6.2f", m_stoichCoeffRxnMatrix[irxn][j]);
}
@ -248,7 +255,7 @@ namespace VCSnonideal {
plogf(" %3d ", iphase);
vcs_VolPhase *VPhase = m_VolPhaseList[iphase];
plogf("%-12.12s |",VPhase->PhaseName.c_str());
plogf("%10.3e |", m_tPhaseMoles_old[iphase]);
plogf("%10.3e |", m_tPhaseMoles_old[iphase]*molScale);
totalMoles += m_tPhaseMoles_old[iphase];
if (m_tPhaseMoles_old[iphase] != VPhase->TotalMoles()) {
if (! vcs_doubleEqual(m_tPhaseMoles_old[iphase], VPhase->TotalMoles())) {
@ -296,7 +303,7 @@ namespace VCSnonideal {
plogf(" Actual Target Type ElActive\n");
for (i = 0; i < m_numElemConstraints; ++i) {
print_space(26); plogf("%-2.2s", (m_elementName[i]).c_str());
plogf("%20.12E %20.12E", m_elemAbundances[i], m_elemAbundancesGoal[i]);
plogf("%20.12E %20.12E", m_elemAbundances[i]*molScale, m_elemAbundancesGoal[i]*molScale);
plogf(" %3d %3d\n", m_elType[i], m_elementActive[i]);
}
plogf("\n");
@ -322,7 +329,7 @@ namespace VCSnonideal {
l = sortindex[i];
int pid = m_phaseID[l];
plogf(" %-12.12s", m_speciesName[l].c_str());
plogf(" %14.7E ", m_molNumSpecies_old[l]);
plogf(" %14.7E ", m_molNumSpecies_old[l]*molScale);
plogf("%14.7E ", m_SSfeSpecies[l]);
plogf("%14.7E ", log(m_actCoeffSpecies_old[l]));
double tpmoles = m_tPhaseMoles_old[pid];
@ -356,7 +363,7 @@ namespace VCSnonideal {
}
#ifdef DEBUG_MODE
plogf("| %20.13E |", m_feSpecies_old[l] * m_molNumSpecies_old[l]);
plogf("| %20.13E |", m_feSpecies_old[l] * m_molNumSpecies_old[l] * molScale);
#endif
plogf("\n");
}

1
Cantera/src/equil/vcs_solve.cpp
View file

@ -50,6 +50,7 @@ namespace VCSnonideal {
m_tolmaj2(0.0),
m_tolmin2(0.0),
m_unitsState(VCS_DIMENSIONAL_G),
m_totalMoleScale(1.0),
m_useActCoeffJac(0),
m_totalVol(0.0),
m_Faraday_dim(1.602e-19 * 6.022136736e26),

11
Cantera/src/equil/vcs_solve.h
View file

@ -506,7 +506,7 @@ public:
* the variable m_totalMolNum.
* Reconciles Phase existence flags with total moles in each phase.
*/
void vcs_tmoles();
double vcs_tmoles();
//! This subroutine calculates reaction free energy changes for
@ -1758,6 +1758,15 @@ public:
*. The default is to have this unitless
*/
char m_unitsState;
//! Multiplier for the mole numbers within the nondimensionless formulation
/*!
* All numbers within the main routine are on an absolute basis. This
* presents some problems wrt very large and very small mole numbers.
* We get around this by using a multiplier coming into and coming
* out of the equilibrium routines
*/
double m_totalMoleScale;
//! specifies the activity convention of the phase containing the species
/*!

11
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -1157,10 +1157,14 @@ namespace VCSnonideal {
plogf(" "); vcs_print_line("-", 103);
plogf(" --- Summary of the Update ");
if (iti == 0) {
plogf(" (all species):\n");
plogf(" (all species):");
} else {
plogf(" (only major species):\n");
plogf(" (only major species):");
}
if (m_totalMoleScale != 1.0) {
plogf(" (Total Mole Scale = %g)", m_totalMoleScale);
}
plogf("\n");
plogf(" --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT");
plogf(" Mu/RT Init_Del_G/RT Delta_G/RT\n");
for (i = 0; i < m_numComponents; ++i) {
@ -4936,7 +4940,7 @@ namespace VCSnonideal {
* Calculates the total number of moles in all phases.
* Reconciles Phase existence flags with total moles in each phase.
*/
void VCS_SOLVE::vcs_tmoles() {
double VCS_SOLVE::vcs_tmoles() {
int i;
double sum;
vcs_VolPhase *Vphase;
@ -4961,6 +4965,7 @@ namespace VCSnonideal {
}
}
m_totalMolNum = sum;
return m_totalMolNum;
}
/*****************************************************************************/