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

Added a isIdealSoln() capability to volphase object and then used it

Browse source 
to reduce the amount of calculations.
This commit is contained in:
Harry Moffat 2008-05-16 16:31:12 +00:00
parent 7b4b970253
commit ca3bc7c5be
4 changed files with 957 additions and 904 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

5
Cantera/src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -1149,7 +1149,6 @@ namespace VCSnonideal {
/*
* Tell the vcs_VolPhase pointer about cantera
*/
VolPhase->UseCanteraCalls = true;
VolPhase->m_VCS_UnitsFormat = vprob->m_VCS_UnitsFormat;
VolPhase->setPtrThermoPhase(tPhase);
VolPhase->setTotalMoles(0.0);
@ -1198,7 +1197,7 @@ namespace VCSnonideal {
plogf("Unknown Cantera EOS to VCSnonideal: %d\n", eos);
}
VolPhase->EqnState = VCS_EOS_UNK_CANTERA;
if (!VolPhase->UseCanteraCalls) {
if (!VolPhase->usingCanteraCalls()) {
plogf("vcs functions asked for, but unimplemented\n");
exit(-1);
}
@ -1301,7 +1300,7 @@ namespace VCSnonideal {
* Transfer the thermo specification of the species
* vprob->SpeciesThermo[]
*/
ts_ptr->UseCanteraCalls = VolPhase->UseCanteraCalls;
ts_ptr->UseCanteraCalls = VolPhase->usingCanteraCalls();
ts_ptr->m_VCS_UnitsFormat = VolPhase->m_VCS_UnitsFormat;
/*
* Add lookback connectivity into the thermo object first

1829
Cantera/src/equil/vcs_VolPhase.cpp
View file

File diff suppressed because it is too large Load diff

19
Cantera/src/equil/vcs_VolPhase.h
View file

@ -230,6 +230,11 @@ public:
*/
int ActivityConvention;
//! Boolean indicating whether the phase is an ideal solution
//! and therefore it's molar-based activity coefficients are
//! uniformly equal to one.
bool m_isIdealSoln;
//! Current state of existence:
/*!
* 0 : Doesn't exist currently
@ -277,10 +282,6 @@ public:
* The index into this vector is the species index within the phase.
*/
std::vector<vcs_SpeciesProperties *> ListSpeciesPtr;
//! If this is true, then calculations are actually performed within
//! Cantera
bool UseCanteraCalls;
//! Units for the chemical potential data, pressure data, volume,
//! and species amounts
@ -305,8 +306,10 @@ public:
*/
int m_VCS_UnitsFormat;
private:
//! If this is true, then calculations are actually performed within
//! Cantera
bool m_useCanteraCalls;
/**
* If we are using Cantera, this is the
* pointer to the ThermoPhase object. If not, this is null.
@ -733,6 +736,12 @@ public:
//! Return a const reference to the mole fractions
const std::vector<double> & moleFractions() const;
//! Returns whether the phase is an ideal solution phase
bool isIdealSoln() const;
//! Returns whether the object is using cantera calls.
bool usingCanteraCalls() const;
private:
//! Updates the mole fractions in subobjects

8
Cantera/src/equil/vcs_rxnadj.cpp
View file

@ -306,9 +306,9 @@ namespace VCSnonideal {
}
/*****************************************************************************/
//! Recalculate all of the activity coefficients in all of the phases
//! based on input mole numbers
/*!
// Recalculate all of the activity coefficients in all of the phases
// based on input mole numbers
/*
*
* @param moleSpeciesVCS kmol of species to be used in the update.
*
@ -323,7 +323,7 @@ namespace VCSnonideal {
/*
* We don't need to call single species phases;
*/
if (!Vphase->SingleSpecies) {
if (!Vphase->SingleSpecies && !Vphase->isIdealSoln()) {
/*
* update the Ln Act Coeff jacobian entries with respect to the
* mole number of species in the phase