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vcs_VolPhase updates to enable a more efficient StateCalc capability:

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incremental update that passes test suite.

task id# 1992186
This commit is contained in:
Harry Moffat 2008-06-12 20:45:20 +00:00
parent 53fa07bbdc
commit 045b4110e8
7 changed files with 161 additions and 109 deletions
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152
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -467,6 +467,53 @@ namespace VCSnonideal {
}
/***********************************************************************/
// Set the mole fractions from a conventional mole fraction vector
/*
*
* @param xmol Value of the mole fractions for the species
* in the phase. These are contiguous.
*/
void vcs_VolPhase::setMoleFractions(const double * const xmol) {
double sum = -1.0;
for (int k = 0; k < NVolSpecies; k++) {
Xmol[k] = xmol[k];
sum+= xmol[k];
}
if (std::fabs(sum) > 1.0E-13) {
for (int k = 0; k < NVolSpecies; k++) {
Xmol[k] /= sum;
}
}
_updateMoleFractionDependencies();
m_UpToDate = false;
m_vcsStateStatus = VCS_STATECALC_TMP;
}
/***********************************************************************/
// Updates the mole fractions in subobjects
/*
* Whenever the mole fractions change, this routine
* should be called.
*/
void vcs_VolPhase::_updateMoleFractionDependencies() {
if (m_useCanteraCalls) {
if (TP_ptr) {
TP_ptr->setState_PX(Pres, VCS_DATA_PTR(Xmol));
}
}
if (!m_isIdealSoln) {
m_UpToDate_AC = false;
m_UpToDate_VolPM = false;
}
}
/************************************************************************/
// Return a const reference to the mole fraction vector in the phase
const std::vector<double> & vcs_VolPhase::moleFractions() const {
return Xmol;
}
/***********************************************************************/
// Set the moles within the phase
/*
* This function takes as input the mole numbers in vcs format, and
@ -575,52 +622,6 @@ namespace VCSnonideal {
}
/***********************************************************************/
// Set the mole fractions from a conventional mole fraction vector
/*
*
* @param xmol Value of the mole fractions for the species
* in the phase. These are contiguous.
*/
void vcs_VolPhase::setMoleFractions(const double * const xmol) {
double sum = -1.0;
for (int k = 0; k < NVolSpecies; k++) {
Xmol[k] = xmol[k];
sum+= xmol[k];
}
if (std::fabs(sum) > 1.0E-13) {
for (int k = 0; k < NVolSpecies; k++) {
Xmol[k] /= sum;
}
}
_updateMoleFractionDependencies();
m_UpToDate = false;
m_vcsStateStatus = VCS_STATECALC_TMP;
}
/***********************************************************************/
// Updates the mole fractions in subobjects
/*
* Whenever the mole fractions change, this routine
* should be called.
*/
void vcs_VolPhase::_updateMoleFractionDependencies() {
if (m_useCanteraCalls) {
if (TP_ptr) {
TP_ptr->setState_PX(Pres, VCS_DATA_PTR(Xmol));
}
}
if (!m_isIdealSoln) {
m_UpToDate_AC = false;
m_UpToDate_VolPM = false;
}
}
// Return a const reference to the mole fraction vector in the phase
const std::vector<double> & vcs_VolPhase::moleFractions() const {
return Xmol;
}
/***********************************************************************/
// Set the moles within the phase
/*
* This function takes as input the mole numbers in vcs format, and
@ -635,8 +636,7 @@ namespace VCSnonideal {
*/
void vcs_VolPhase::setMolesFromVCSCheck(const int stateCalc,
const double * molesSpeciesVCS,
const double * const TPhMoles,
int iphase) {
const double * const TPhMoles) {
setMolesFromVCS(stateCalc, molesSpeciesVCS);
/*
* Check for consistency with TPhMoles[]
@ -655,6 +655,29 @@ namespace VCSnonideal {
}
/***********************************************************************/
// Update the moles within the phase, if necessary
/*
* This function takes as input the stateCalc value, which
* determines where within VCS_SOLVE to fetch the mole numbers.
* It then updates this object with their values. This is essentially
* a gather routine.
*
* @param stateCalc State calc value either VCS_STATECALC_OLD
* or VCS_STATECALC_NEW. With any other value
* nothing is done.
*
*/
void vcs_VolPhase::updateFromVCS_MoleNumbers(const int stateCalc) {
if (!m_UpToDate || (stateCalc != m_vcsStateStatus)) {
if (stateCalc == VCS_STATECALC_OLD || stateCalc == VCS_STATECALC_NEW) {
if (m_owningSolverObject) {
setMolesFromVCS(stateCalc);
}
}
}
}
/***********************************************************************/
// Fill in an activity coefficients vector within a VCS_SOLVE object
/*
* This routine will calculate the activity coefficients for the
@ -799,28 +822,6 @@ namespace VCSnonideal {
}
/***********************************************************************/
// Update the moles within the phase, if necessary
/*
* This function takes as input the stateCalc value, which
* determines where within VCS_SOLVE to fetch the mole numbers.
* It then updates this object with their values. This is essentially
* a gather routine.
*
* @param stateCalc State calc value either VCS_STATECALC_OLD
* or VCS_STATECALC_NEW. With any other value
* nothing is done.
*
*/
void vcs_VolPhase::updateFromVCS_MoleNumbers(const int stateCalc) {
if (!m_UpToDate || (stateCalc != m_vcsStateStatus)) {
if (stateCalc == VCS_STATECALC_OLD || stateCalc == VCS_STATECALC_NEW) {
if (m_owningSolverObject) {
setMolesFromVCS(stateCalc);
}
}
}
}
/***********************************************************************/
// Molar volume calculation for standard state of one species
/*
@ -971,7 +972,16 @@ namespace VCSnonideal {
* j = id of the species mole number
* k = id of the species activity coefficient
*/
void vcs_VolPhase::sendToVCS_LnActCoeffJac(double * const * const LnACJac_VCS) const {
void vcs_VolPhase::sendToVCS_LnActCoeffJac(double * const * const LnACJac_VCS) {
/*
* update the Ln Act Coeff jacobian entries with respect to the
* mole number of species in the phase -> we always assume that
* they are out of date.
*/
updateLnActCoeffJac();
/*
* Now copy over the values
*/
int j, k, jglob, kglob;
for (j = 0; j < NVolSpecies; j++) {
jglob = IndSpecies[j];

40
Cantera/src/equil/vcs_VolPhase.h
View file

@ -175,7 +175,8 @@ namespace VCSnonideal {
* to gather the species into the local contiguous vector
* format.
*/
void setMolesFromVCS(const int stateCalc, const double * const molesSpeciesVCS = 0);
void setMolesFromVCS(const int stateCalc,
const double * const molesSpeciesVCS = 0);
//! Set the moles within the phase
/*!
@ -199,8 +200,21 @@ namespace VCSnonideal {
*/
void setMolesFromVCSCheck(const int stateCalc,
const double * molesSpeciesVCS,
const double * const TPhMoles,
int iphase = -1);
const double * const TPhMoles);
//! Update the moles within the phase, if necessary
/*!
* This function takes as input the stateCalc value, which
* determines where within VCS_SOLVE to fetch the mole numbers.
* It then updates this object with their values. This is essentially
* a gather routine.
*
* @param stateCalc State calc value either VCS_STATECALC_OLD
* or VCS_STATECALC_NEW. With any other value
* nothing is done.
*
*/
void updateFromVCS_MoleNumbers(const int stateCalc);
//! Fill in an activity coefficients vector within a VCS_SOLVE object
/*!
@ -271,20 +285,7 @@ namespace VCSnonideal {
*/
double G0_calc_one(int kspec, double TKelvin);
//! Update the moles within the phase, if necessary
/*!
* This function takes as input the stateCalc value, which
* determines where within VCS_SOLVE to fetch the mole numbers.
* It then updates this object with their values. This is essentially
* a gather routine.
*
* @param stateCalc State calc value either VCS_STATECALC_OLD
* or VCS_STATECALC_NEW. With any other value
* nothing is done.
*
*/
void updateFromVCS_MoleNumbers(const int stateCalc);
private:
//! Molar volume calculation for standard states
/*!
@ -361,6 +362,7 @@ namespace VCSnonideal {
*/
void setState_TP(double temperature_Kelvin, double pressure_PA);
private:
//! Evaluation of Activity Coefficient Jacobians
/*!
* This is the derivative of the ln of the activity coefficient
@ -376,6 +378,7 @@ namespace VCSnonideal {
*/
void updateLnActCoeffJac();
public:
// Downloads the ln ActCoeff jacobian into the VCS version of the
// ln ActCoeff jacobian.
/*
@ -389,7 +392,7 @@ namespace VCSnonideal {
* j = id of the species mole number
* k = id of the species activity coefficient
*/
void sendToVCS_LnActCoeffJac(double * const * const LnACJac_VCS) const;
void sendToVCS_LnActCoeffJac(double * const * const LnACJac_VCS);
//! Set the pointer for Cantera's ThermoPhase parameter
/*!
@ -736,7 +739,6 @@ namespace VCSnonideal {
*/
mutable std::vector<double> ActCoeff;
//! Vector of the derivatives of the ln activity coefficient wrt to the
//! current mole number
/*!

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

@ -325,6 +325,7 @@ namespace VCSnonideal {
/* ******************************************* */
/* **** CONVERGENCE FORCING SECTION ********** */
/* ******************************************* */
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, nspecies);
for (kspec = 0, s = 0.0; kspec < nspecies; ++kspec) {
s += m_deltaMolNumSpecies[kspec] * m_feSpecies_old[kspec];

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

@ -86,6 +86,7 @@ namespace VCSnonideal {
if (m_unitsState == VCS_DIMENSIONAL_G) {
vcs_nondim_TP();
}
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesTot);
/* ******************************************************** */
/* *** PRINT OUT RESULTS ********************************** */

6
Cantera/src/equil/vcs_rxnadj.cpp
View file

@ -324,16 +324,10 @@ namespace VCSnonideal {
* We don't need to call single species phases;
*/
if (!Vphase->SingleSpecies && !Vphase->isIdealSoln()) {
/*
* update the mole numbers
*/
Vphase->setMolesFromVCS(VCS_STATECALC_OLD, moleSpeciesVCS);
/*
* update the Ln Act Coeff jacobian entries with respect to the
* mole number of species in the phase
*/
Vphase->updateLnActCoeffJac();
/*
* Download the resulting calculation into the full vector
* -> This scatter calculation is carried out in the

7
Cantera/src/equil/vcs_solve.h
View file

@ -1323,7 +1323,12 @@ private:
void vcs_TCounters_report(int timing_print_lvl = 1);
void vcs_setMoleNumVolPhases(bool upToDate, int stateCalc);
void vcs_setFlagsVolPhases(const bool upToDate, const int stateCalc);
void vcs_setFlagsVolPhase(const int iph, const bool upToDate, const int stateCalc);
void vcs_forceMolUpdateVolPhase(const int stateCalc);
public:
//! value of the number of species used to malloc data structures

63
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -284,6 +284,7 @@ namespace VCSnonideal {
/* ***************************************************************************** */
/* **** EVALUATE ALL CHEMICAL POTENTIALS AT THE OLD (CURRENT) MOLE NUMBERS ***** */
/* ***************************************************************************** */
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
/*
@ -382,6 +383,7 @@ namespace VCSnonideal {
}
#endif
vcs_elcorr(VCS_DATA_PTR(sm), VCS_DATA_PTR(wx));
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
}
#ifdef DEBUG_MODE
@ -419,6 +421,7 @@ namespace VCSnonideal {
* We have already evaluated the major non-components
*/
if (uptodate_minors == FALSE) {
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 1, 0, m_numSpeciesRdc);
vcs_deltag(1, false, VCS_STATECALC_NEW);
}
@ -608,7 +611,8 @@ namespace VCSnonideal {
double maxPermissible = m_elemAbundancesGoal[j] / atomComp;
if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) {
#ifdef DEBUG_MODE
sprintf(ANOTE, "Species stays zeroed even though dG neg, because of %s elemAbund",
sprintf(ANOTE, "Species stays zeroed even though dG "
"neg, because of %s elemAbund",
m_elementName[j].c_str());
#endif
resurrect = false;
@ -1099,7 +1103,7 @@ namespace VCSnonideal {
* solution values. We only calculate a subset of these, because
* we have only updated a subset of the W().
*/
vcs_setMoleNumVolPhases(false, VCS_STATECALC_NEW);
vcs_setFlagsVolPhases(false, VCS_STATECALC_NEW);
vcs_updateVP(VCS_STATECALC_NEW);
vcs_dfe(VCS_STATECALC_NEW, 0, 0, m_numSpeciesTot);
@ -1241,6 +1245,7 @@ namespace VCSnonideal {
* we have already done this inside the FORCED
* loop.
*/
vcs_forceMolUpdateVolPhase(VCS_STATECALC_NEW);
vcs_dcopy(VCS_DATA_PTR(m_tPhaseMoles_old), VCS_DATA_PTR(m_tPhaseMoles_new), m_numPhases);
vcs_dcopy(VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_molNumSpecies_new),
m_numSpeciesRdc);
@ -1249,7 +1254,8 @@ namespace VCSnonideal {
vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_old), VCS_DATA_PTR(m_deltaGRxn_new), m_numRxnRdc);
vcs_dcopy(VCS_DATA_PTR(m_feSpecies_old), VCS_DATA_PTR(m_feSpecies_new), m_numSpeciesRdc);
vcs_updateVP(VCS_STATECALC_OLD);
//vcs_updateVP(VCS_STATECALC_OLD);
vcs_setFlagsVolPhases(true, VCS_STATECALC_OLD);
/*
* Increment the iteration counters
*/
@ -1325,6 +1331,7 @@ namespace VCSnonideal {
VCS_DATA_PTR(sm), VCS_DATA_PTR(ss), test,
&usedZeroedSpecies);
if (retn != VCS_SUCCESS) return retn;
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
vcs_deltag(0, true, VCS_STATECALC_OLD);
uptodate_minors = TRUE;
@ -1358,6 +1365,7 @@ namespace VCSnonideal {
}
#endif
vcs_elcorr(VCS_DATA_PTR(sm), VCS_DATA_PTR(wx));
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
vcs_deltag(0, true, VCS_STATECALC_OLD);
uptodate_minors = TRUE;
@ -1507,7 +1515,8 @@ namespace VCSnonideal {
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", m_speciesName[j].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num",
m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]);
plogendl();
@ -1593,6 +1602,7 @@ namespace VCSnonideal {
* For this special case, we must reevaluate thermo functions
*/
if (iti != 0) {
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, kspec, kspec+1);
vcs_deltag(0, false, VCS_STATECALC_OLD);
}
@ -1674,6 +1684,7 @@ namespace VCSnonideal {
* for minor species, if needed.
*/
if (iti != 0) {
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 1, 0, m_numSpeciesRdc);
vcs_deltag(1, false, VCS_STATECALC_OLD);
uptodate_minors = TRUE;
@ -1784,6 +1795,7 @@ namespace VCSnonideal {
/*
* Go back to evaluate the total moles of gas and liquid.
*/
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
vcs_deltag(0, false, VCS_STATECALC_OLD);
/*
@ -1874,6 +1886,7 @@ namespace VCSnonideal {
* for minor species and go back to do a full iteration
*/
MajorSpeciesHaveConverged = true;
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 1, 0, m_numSpeciesRdc);
vcs_deltag(0, false, VCS_STATECALC_OLD);
iti = 0;
@ -1893,6 +1906,7 @@ namespace VCSnonideal {
* for minor species and go back to do a full iteration
*/
MajorSpeciesHaveConverged = true;
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 1, 0, m_numSpeciesRdc);
vcs_deltag(0, false, VCS_STATECALC_OLD);
iti = 0;
@ -2505,7 +2519,7 @@ namespace VCSnonideal {
*/
Vphase->setMolesFromVCSCheck(VCS_STATECALC_OLD,
VCS_DATA_PTR(m_molNumSpecies_old),
VCS_DATA_PTR(m_tPhaseMoles_old), iph);
VCS_DATA_PTR(m_tPhaseMoles_old));
}
/**********************************************************************************/
@ -2757,7 +2771,7 @@ namespace VCSnonideal {
#endif
}
}
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesTot);
vcs_deltag(0, true, VCS_STATECALC_OLD);
@ -2767,12 +2781,14 @@ namespace VCSnonideal {
iph = m_phaseID[kspec];
if (m_tPhaseMoles_old[iph] > 0.0) {
if (fabs(m_deltaGRxn_old[irxn]) > m_tolmin) {
if (((m_molNumSpecies_old[kspec] * exp(-m_deltaGRxn_old[irxn])) > VCS_DELETE_MINORSPECIES_CUTOFF) ||
if (((m_molNumSpecies_old[kspec] * exp(-m_deltaGRxn_old[irxn])) >
VCS_DELETE_MINORSPECIES_CUTOFF) ||
(m_molNumSpecies_old[kspec] > VCS_DELETE_MINORSPECIES_CUTOFF)) {
retn++;
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- add_deleted(): species %s with mol number %g not converged: DG = %g",
plogf(" --- add_deleted(): species %s "
"with mol number %g not converged: DG = %g",
m_speciesName[kspec].c_str(), m_molNumSpecies_old[kspec],
m_deltaGRxn_old[irxn]);
plogendl();
@ -2920,6 +2936,7 @@ namespace VCSnonideal {
* only step is being carried out, then we don't need to
* update the minor noncomponents.
*/
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_NEW, 0, 0, m_numSpeciesRdc);
/*
@ -4937,11 +4954,11 @@ namespace VCSnonideal {
if (vcsState == VCS_STATECALC_OLD) {
Vphase->setMolesFromVCSCheck(VCS_STATECALC_OLD,
VCS_DATA_PTR(m_molNumSpecies_old),
VCS_DATA_PTR(m_tPhaseMoles_old), i);
VCS_DATA_PTR(m_tPhaseMoles_old));
} else if (vcsState == VCS_STATECALC_NEW) {
Vphase->setMolesFromVCSCheck(VCS_STATECALC_NEW,
VCS_DATA_PTR(m_molNumSpecies_new),
VCS_DATA_PTR(m_tPhaseMoles_new), i);
VCS_DATA_PTR(m_tPhaseMoles_new));
}
#ifdef DEBUG_MODE
else {
@ -5362,8 +5379,7 @@ namespace VCSnonideal {
}
/*******************************************************************************/
void VCS_SOLVE::vcs_setMoleNumVolPhases(bool upToDate, int stateCalc) {
void VCS_SOLVE::vcs_setFlagsVolPhases(const bool upToDate, const int stateCalc) {
int iph;
vcs_VolPhase *Vphase;
if (!upToDate) {
@ -5379,6 +5395,29 @@ namespace VCSnonideal {
}
}
}
/*******************************************************************************/
void VCS_SOLVE::vcs_setFlagsVolPhase(const int iph, const bool upToDate,
const int stateCalc) {
vcs_VolPhase *Vphase;
if (!upToDate) {
Vphase = m_VolPhaseList[iph];
Vphase->m_UpToDate = false;
} else {
Vphase = m_VolPhaseList[iph];
Vphase->m_UpToDate = true;
Vphase->m_vcsStateStatus = stateCalc;
}
}
/*******************************************************************************/
void VCS_SOLVE::vcs_forceMolUpdateVolPhase(const int stateCalc) {
int iph;
vcs_VolPhase *Vphase;
for (iph = 0; iph < m_numPhases; iph++) {
Vphase = m_VolPhaseList[iph];
Vphase->updateFromVCS_MoleNumbers(stateCalc);
}
}
}