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Added a vector m_deltaGRxn_Deficient to store deltaG's necessary

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for solution of phase creation problem.
This commit is contained in:
Harry Moffat 2008-10-23 19:47:06 +00:00
parent 68a22e2bd2
commit 267b26c53f
3 changed files with 7 additions and 1 deletions
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1
Cantera/src/equil/vcs_solve.cpp
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@ -142,6 +142,7 @@ namespace VCSnonideal {
m_deltaGRxn_new.resize(nspecies0, 0.0);
m_deltaGRxn_old.resize(nspecies0, 0.0);
m_deltaGRxn_Deficient.resize(nspecies0, 0.0);
m_deltaGRxn_tmp.resize(nspecies0, 0.0);
m_deltaMolNumSpecies.resize(nspecies0, 0.0);

4
Cantera/src/equil/vcs_solve.h
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@ -1558,6 +1558,10 @@ public:
//! Last deltag[irxn] from the previous step
std::vector<double> m_deltaGRxn_old;
//! Last deltag[irxn] from the previous step with additions for
//! possible births of zeroed phases.
std::vector<double> m_deltaGRxn_Deficient;
//! Temporary vector of Rxn DeltaG's
/*!
* This is used from time to time, for printing purposes

3
Cantera/src/equil/vcs_solve_TP.cpp
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@ -435,7 +435,7 @@ namespace VCSnonideal {
vcs_dcopy(VCS_DATA_PTR(m_actCoeffSpecies_new),
VCS_DATA_PTR(m_actCoeffSpecies_old), m_numSpeciesRdc);
vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_new), VCS_DATA_PTR(m_deltaGRxn_old), m_numRxnRdc);
vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_Deficient), VCS_DATA_PTR(m_deltaGRxn_old), m_numRxnRdc);
/* Go find a new reaction adjustment ->
* i.e., change in extent of reaction for each reaction.
@ -445,6 +445,7 @@ namespace VCSnonideal {
* information is left from previous iterations.
*/
vcs_dzero(VCS_DATA_PTR(m_deltaMolNumSpecies), m_numSpeciesTot);
/*
* Figure out whether we will calculate new reaction step sizes
* for the major species.