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Cleaned up the global damping algorithm. made sure the total gibbs free

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energy printouts are monotonically decreasing.
This commit is contained in:
Harry Moffat 2008-04-11 22:44:49 +00:00
parent e463b77fa2
commit 6c7e375020
5 changed files with 150 additions and 138 deletions
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4
Cantera/src/equil/equil.h
View file

@ -72,7 +72,7 @@ namespace Cantera {
* @ingroup equil * @ingroup equil
*/ */
int equilibrate(thermo_t& s, const char* XY, int equilibrate(thermo_t& s, const char* XY,
int solver = -1, doublereal rtol = 1.0e-9, int maxsteps = 1000, int solver = -1, doublereal rtol = 1.0e-9, int maxsteps = 5000,
int maxiter = 100, int loglevel = -99); int maxiter = 100, int loglevel = -99);
//! Equilibrate a MultiPhase object //! Equilibrate a MultiPhase object
@ -101,7 +101,7 @@ namespace Cantera {
* @ingroup equil * @ingroup equil
*/ */
doublereal equilibrate(MultiPhase& s, const char* XY, doublereal equilibrate(MultiPhase& s, const char* XY,
doublereal rtol = 1.0e-9, int maxsteps = 1000, int maxiter = 100, doublereal rtol = 1.0e-9, int maxsteps = 5000, int maxiter = 100,
int loglevel = -99); int loglevel = -99);
} }

13
Cantera/src/equil/vcs_Gibbs.cpp
View file

@ -23,7 +23,8 @@ namespace VCSnonideal {
/*****************************************************************************/ /*****************************************************************************/
/*****************************************************************************/ /*****************************************************************************/
double VCS_SOLVE::vcs_Total_Gibbs(double *w, double *fe, double *tPhMoles) double VCS_SOLVE::vcs_Total_Gibbs(double *molesSp, double *chemPot,
double *tPhMoles)
/************************************************************************* /*************************************************************************
* *
@ -37,9 +38,8 @@ double VCS_SOLVE::vcs_Total_Gibbs(double *w, double *fe, double *tPhMoles)
*************************************************************************/ *************************************************************************/
{ {
double g = 0.0; double g = 0.0;
int kspec;
int iph; for (int iph = 0; iph < NPhase; iph++) {
for (iph = 0; iph < NPhase; iph++) {
vcs_VolPhase *Vphase = VPhaseList[iph]; vcs_VolPhase *Vphase = VPhaseList[iph];
if ((TPhInertMoles[iph] > 0.0) && (tPhMoles[iph] > 0.0)) { if ((TPhInertMoles[iph] > 0.0) && (tPhMoles[iph] > 0.0)) {
g += TPhInertMoles[iph] * g += TPhInertMoles[iph] *
@ -49,8 +49,9 @@ double VCS_SOLVE::vcs_Total_Gibbs(double *w, double *fe, double *tPhMoles)
} }
} }
} }
for (kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
g += w[kspec] * fe[kspec]; for (int kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
g += molesSp[kspec] * chemPot[kspec];
} }
return g; return g;

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

@ -123,6 +123,7 @@ namespace VCSnonideal {
dg.resize(nspecies0, 0.0); dg.resize(nspecies0, 0.0);
dgl.resize(nspecies0, 0.0); dgl.resize(nspecies0, 0.0);
m_deltaGRxn_tmp.resize(nspecies0, 0.0);
ds.resize(nspecies0, 0.0); ds.resize(nspecies0, 0.0);
fel.resize(nspecies0, 0.0); fel.resize(nspecies0, 0.0);

30
Cantera/src/equil/vcs_solve.h
View file

@ -294,6 +294,7 @@ private:
); );
int force(int iti); int force(int iti);
int globStepDamp(int iti);
void vcs_switch2D(double * const * const Jac, int k1, int k2); void vcs_switch2D(double * const * const Jac, int k1, int k2);
double l2normdg(double dg[]); double l2normdg(double dg[]);
#ifdef DEBUG_MODE #ifdef DEBUG_MODE
@ -398,7 +399,15 @@ public:
* handled by the alt_min treatment or * handled by the alt_min treatment or
* should be handled as a major species. * should be handled as a major species.
*/ */
std::vector<double> scSize; std::vector<double> scSize;
//! Standard state chemical potentials for species K at the current
//! temperature and pressure.
/*!
* The first NC entries are for components. The following NR entries are
* for the current non-component species in the mechanism.
*/
std::vector<double> ff;
//! Dimensionless/Dimensional free energy for all the species in the mechanism at the //! Dimensionless/Dimensional free energy for all the species in the mechanism at the
//! current T, P, and mole numbers. //! current T, P, and mole numbers.
@ -409,13 +418,11 @@ public:
*/ */
std::vector<double> m_gibbsSpecies; std::vector<double> m_gibbsSpecies;
//! Standard state chemical potentials for species K at the current //! Old free energy vector from the previous iteration
//! temperature and pressure.
/*! /*!
* The first NC entries are for components. The following NR entries are * fe[] is copied into fel[]
* for the current non-component species in the mechanism.
*/ */
std::vector<double> ff; std::vector<double> fel;
//! Dimensionless trial free energy for all the species in the mechanism //! Dimensionless trial free energy for all the species in the mechanism
//! at the current T, P, and mole numbers. //! at the current T, P, and mole numbers.
@ -430,7 +437,7 @@ public:
* Initial estimate: 0 user estimate * Initial estimate: 0 user estimate
* -1 machine estimate * -1 machine estimate
*/ */
int iest; int iest;
//! Total moles of the species //! Total moles of the species
/*! /*!
@ -469,7 +476,7 @@ public:
//! electric potential of the iph phase //! electric potential of the iph phase
std::vector<double> phasePhi; std::vector<double> phasePhi;
//! Tentative value of the mole number vector. It's also used to store the //! Tentative value of the mole number vector. It's also used to store the
//! mole fraction vector. //! mole fraction vector.
std::vector<double> wt; std::vector<double> wt;
@ -487,7 +494,9 @@ public:
std::vector<double> dg; std::vector<double> dg;
//! Last deltag[irxn] from the previous step //! Last deltag[irxn] from the previous step
std::vector<double> dgl; std::vector<double> dgl;
std::vector<double> m_deltaGRxn_tmp;
//! Reaction Adjustments for each species //! Reaction Adjustments for each species
/*! /*!
@ -495,8 +504,7 @@ public:
*/ */
std::vector<double> ds; std::vector<double> ds;
std::vector<double> fel; /* fel[k] = Old Free Energy vector from the previous
* iteration. fe[] is copied into fel[] */
std::vector<double> ga; /* ga[j] = Element abundances for jth element from std::vector<double> ga; /* ga[j] = Element abundances for jth element from
* estimate * estimate
* -> this is calculated from the current mole * -> this is calculated from the current mole

240
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -1003,10 +1003,9 @@ namespace VCSnonideal {
if (vcs_debug_print_lvl >= 2) { if (vcs_debug_print_lvl >= 2) {
for (k = 0; k < m_numComponents; k++) { for (k = 0; k < m_numComponents; k++) {
plogf(" --- "); plogf("%-12.12s", SpName[k].c_str()); plogf(" --- "); plogf("%-12.12s", SpName[k].c_str());
plogf(" c%11.4E%11.4E%11.4E |", plogf(" c%11.4E%11.4E%11.4E |\n",
soln[k], soln[k]+ds[k], ds[k]); soln[k], soln[k]+ds[k], ds[k]);
} }
plogendl();
plogf(" "); vcs_print_line("-", 80); plogf(" "); vcs_print_line("-", 80);
plogf(" --- Finished Main Loop"); plogf(" --- Finished Main Loop");
plogendl(); plogendl();
@ -1105,7 +1104,7 @@ namespace VCSnonideal {
/* /*
* Print Intermediate results * Print Intermediate results
*/ */
// HKM Actually always need to calculate this // Actually always need to calculate this
// or else nonprintouts get different results and sometimes // or else nonprintouts get different results and sometimes
// fail in the line search algorithm -> Why is this? // fail in the line search algorithm -> Why is this?
vcs_dfe(VCS_DATA_PTR(wt), 1, 1, 0, m_numSpeciesRdc); vcs_dfe(VCS_DATA_PTR(wt), 1, 1, 0, m_numSpeciesRdc);
@ -1168,7 +1167,10 @@ namespace VCSnonideal {
plogf(" --- %18s = %15.7E\n", Vphase->PhaseName.c_str(), TPhMoles1[iph]); plogf(" --- %18s = %15.7E\n", Vphase->PhaseName.c_str(), TPhMoles1[iph]);
} }
plogf(" "); vcs_print_line("-", 103); plogf(" "); vcs_print_line("-", 103);
plogf(" --- Total Dimensionless Gibbs Free Energy = %15.7E", plogf(" --- Total Old Dimensionless Gibbs Free Energy = %20.13E\n",
vcs_Total_Gibbs(VCS_DATA_PTR(soln), VCS_DATA_PTR(fel),
VCS_DATA_PTR(TPhMoles)));
plogf(" --- Total New Dimensionless Gibbs Free Energy = %20.13E",
vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_gibbsSpecies), vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_gibbsSpecies),
VCS_DATA_PTR(TPhMoles1))); VCS_DATA_PTR(TPhMoles1)));
plogendl(); plogendl();
@ -1187,50 +1189,28 @@ namespace VCSnonideal {
/* *************************************************************** */ /* *************************************************************** */
/* **** CONVERGENCE FORCER SECTION ******************************* */ /* **** CONVERGENCE FORCER SECTION ******************************* */
/* *************************************************************** */ /* *************************************************************** */
/*
* Save the previous delta G in the old vector for forced = globStepDamp(iti);
* printout purposes
*/
if (printDetails) {
vcs_dcopy(VCS_DATA_PTR(dgl), VCS_DATA_PTR(dg), m_numRxnRdc);
}
forced = FALSE;
// if (! im && ! MajorSpeciesHaveConverged) {
forced = force(iti);
//}
/* /*
* Print out the changes to the solution that FORCER produced * Print out the changes to the solution that FORCER produced
*/ */
if (printDetails && forced) { if (printDetails && forced) {
if (iti != 0) {
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 3) {
plogf(" *** vcs_dfe for printout only:");
}
#endif
vcs_updateVP(0);
vcs_dfe(VCS_DATA_PTR(soln), 0, 1, 0, m_numSpeciesRdc);
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 3) {
plogf(" *** vcs_deltag call for printouts only;");
}
#endif
vcs_deltag(1, false);
}
plogf(" -----------------------------------------------------\n"); plogf(" -----------------------------------------------------\n");
plogf(" --- FORCER SUBROUTINE changed the solution:\n"); plogf(" --- FORCER SUBROUTINE changed the solution:\n");
plogf(" --- SPECIES Status TENT MOLES"); plogf(" --- SPECIES Status INIT MOLES TENT_MOLES");
plogf(" FINAL MOLES TENT_DEL_G/RT FINAL_DELTA_G/RT\n"); plogf(" FINAL MOLES INIT_DEL_G/RT TENT_DEL_G/RT FINAL_DELTA_G/RT\n");
for (i = 0; i < m_numComponents; ++i) { for (i = 0; i < m_numComponents; ++i) {
plogf(" --- %-12.12s", SpName[i].c_str()); plogf(" --- %-12.12s", SpName[i].c_str());
plogf(" %14.6E%14.6E\n", wt[i], soln[i]); plogf(" %14.6E %14.6E %14.6E\n", soln[i], soln[i] + ds[i], wt[i]);
} }
for (kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) { for (kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) {
irxn = kspec - m_numComponents; irxn = kspec - m_numComponents;
plogf(" --- %-12.12s", SpName[kspec].c_str()); plogf(" --- %-12.12s", SpName[kspec].c_str());
plogf(" %2d %14.6E%14.6E%14.6E%14.6E\n", spStatus[irxn], plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", spStatus[irxn],
wt[kspec], soln[kspec], dgl[irxn], dg[irxn]); soln[kspec], soln[kspec]+ds[kspec], wt[kspec], dgl[irxn],
m_deltaGRxn_tmp[irxn], dg[irxn]);
} }
print_space(26); print_space(26);
plogf("Norms of Delta G():%14.6E%14.6E\n", plogf("Norms of Delta G():%14.6E%14.6E\n",
@ -1242,9 +1222,9 @@ namespace VCSnonideal {
} else { } else {
plogf(" Total moles of liquid = %15.7E\n", 0.0); plogf(" Total moles of liquid = %15.7E\n", 0.0);
} }
plogf(" Total Dimensionless Gibbs Free Energy = %15.7E\n", plogf(" Total New Dimensionless Gibbs Free Energy = %20.13E\n",
vcs_Total_Gibbs(VCS_DATA_PTR(soln), VCS_DATA_PTR(m_gibbsSpecies), vcs_Total_Gibbs(VCS_DATA_PTR(wt), VCS_DATA_PTR(m_gibbsSpecies),
VCS_DATA_PTR(TPhMoles))); VCS_DATA_PTR(TPhMoles1)));
plogf(" -----------------------------------------------------"); plogf(" -----------------------------------------------------");
plogendl(); plogendl();
} }
@ -1263,10 +1243,11 @@ namespace VCSnonideal {
* we have already done this inside the FORCED * we have already done this inside the FORCED
* loop. * loop.
*/ */
if (! forced) { vcs_dcopy(VCS_DATA_PTR(TPhMoles), VCS_DATA_PTR(TPhMoles1), NPhase);
vcs_dcopy(VCS_DATA_PTR(TPhMoles), VCS_DATA_PTR(TPhMoles1), NPhase); vcs_dcopy(VCS_DATA_PTR(soln), VCS_DATA_PTR(wt), m_numSpeciesRdc);
vcs_dcopy(VCS_DATA_PTR(soln), VCS_DATA_PTR(wt), m_numSpeciesRdc); vcs_dcopy(VCS_DATA_PTR(dgl), VCS_DATA_PTR(dg), m_numRxnRdc);
} vcs_dcopy(VCS_DATA_PTR(fel), VCS_DATA_PTR(m_gibbsSpecies), m_numSpeciesRdc);
vcs_updateVP(0); vcs_updateVP(0);
/* /*
* Increment the iteration counters * Increment the iteration counters
@ -1275,8 +1256,9 @@ namespace VCSnonideal {
++it1; ++it1;
#ifdef DEBUG_MODE #ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) { if (vcs_debug_print_lvl >= 2) {
plogf(" --- Increment counter increased, step is accepted: %4d\n", plogf(" --- Increment counter increased, step is accepted: %4d",
m_VCount->Its); m_VCount->Its);
plogendl();
} }
#endif #endif
/*************************************************************************/ /*************************************************************************/
@ -2096,7 +2078,7 @@ namespace VCSnonideal {
/*****************************************************************************/ /*****************************************************************************/
/*****************************************************************************/ /*****************************************************************************/
int VCS_SOLVE::delta_species(int kspec, double *delta_ptr) int VCS_SOLVE::delta_species(int kspec, double *delta_ptr)
/************************************************************************ /************************************************************************
* *
@ -2620,92 +2602,87 @@ namespace VCSnonideal {
vcs_deltag(0, true); vcs_deltag(0, true);
} }
/*****************************************************************************/ /* globalStepDamp
/*****************************************************************************/ *
/*****************************************************************************/ * Convergence Forcer:
*
int VCS_SOLVE::force(int iti) * This routine optimizes the minimization of the total gibbs free
* energy by making sure the slope of the following functional stays
/************************************************************************** * negative:
* *
* force: * d_Gibbs/ds = sum_k( m_deltaGRxn * ds[k] )
* *
* Convergence Forcer: * along the current direction ds[], by choosing a value, al: (0<al<1)
* * such that the a parabola approximation to Gibbs(al) fit to the
* This routine optimizes the minimization of the total gibbs free * end points al = 0 and al = 1 is minimizied.
* energy: * s1 = slope of Gibbs function at al = 0, which is the previous
* Gibbs = sum_k( fe_k * w_k ) * solution = d(Gibbs)/d(al).
* along the current direction ds[], by choosing a value, al: (0<al<1) * s2 = slope of Gibbs function at al = 1, which is the current
* such that the a parabola approximation to Gibbs(al) fit to the * solution = d(Gibbs)/d(al).
* end points al = 0 and al = 1 is minimizied. * Only if there has been an inflection point (i.e., s1 < 0 and s2 > 0),
* s1 = slope of Gibbs function at al = 0, which is the previous * does this code section kick in. It finds the point on the parabola
* solution = d(Gibbs)/d(al). * where the slope is equal to zero.
* s2 = slope of Gibbs function at al = 1, which is the current *
* solution = d(Gibbs)/d(al). */
* Only if there has been an inflection point (i.e., s1 < 0 and s2 > 0), int VCS_SOLVE::globStepDamp(int iti) {
* does this code section kick in. It finds the point on the parabola
* where the slope is equal to zero.
*
* NOTE: The algorithm used to find the slope is not quite accurate.
* The term, sum_k( (fe_k_n - fe_k_n-1) * w_k_n-1 )
* is dropped from s1, and, the term,
* sum_k( (fe_k_n - fe_k_n-1) * w_k_n ), is dropped from s2
*************************************************************************/
{
double s1, s2, al; double s1, s2, al;
int i, iph; int irxn, kspec, iph;
double *dptr = VCS_DATA_PTR(m_gibbsSpecies); double *dptr = VCS_DATA_PTR(dg);
//int numSpeciesRdc = m_numSpeciesRdc;
/* *************************************************** */ /* *************************************************** */
/* **** CALCULATE SLOPE AT END OF THE STEP ********** */ /* **** CALCULATE SLOPE AT END OF THE STEP ********** */
/* *************************************************** */ /* *************************************************** */
s2 = 0.0; s2 = 0.0;
for (i = 0; i < m_numSpeciesRdc; ++i) { for (irxn = 0; irxn < m_numRxnRdc; ++irxn) {
s2 += dptr[i] * ds[i]; kspec = irxn + m_numComponents;
s2 += dptr[irxn] * ds[kspec];
} }
#ifdef DEBUG_NOT
if (s2 <= 0.0) {
#ifdef DEBUG_NOT
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced no adjustments,");
plogf(" failed s2 test\n");
}
#endif
return FALSE;
}
#endif
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE: End Slope = %g\n", s2);
}
#endif
/* *************************************************** */ /* *************************************************** */
/* **** CALCULATE ORIGINAL SLOPE ********************* */ /* **** CALCULATE ORIGINAL SLOPE ********************* */
/* ************************************************** */ /* ************************************************** */
s1 = 0.0; s1 = 0.0;
dptr = VCS_DATA_PTR(fel); dptr = VCS_DATA_PTR(dgl);
for (i = 0; i < m_numSpeciesRdc; ++i) { for (irxn = 0; irxn < m_numRxnRdc; ++irxn) {
s1 += dptr[i] * ds[i]; kspec = irxn + m_numComponents;
s1 += dptr[irxn] * ds[kspec];
} }
#ifdef DEBUG_NOT
if (s1 >= 0.0) { #ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE: Beginning Slope = %g\n", s1);
plogf(" --- subroutine FORCE: End Slope = %g\n", s2);
}
#endif
if (s1 > 0.0) {
#ifdef DEBUG_MODE #ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) { if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced no adjustments,"); plogf(" --- subroutine FORCE produced no adjustments,");
plogf(" failed s1 test -PROBLEM!!\n"); if (s1 < 1.0E-40) {
plogf(" s1 positive but really small");
} else {
plogf(" failed s1 test");
}
plogendl();
} }
#endif #endif
return FALSE; return FALSE;
} }
#endif
if (s2 <= 0.0) {
#ifdef DEBUG_MODE #ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) { if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE: Beginning Slope = %g\n", s1); plogf(" --- subroutine FORCE produced no adjustments, s2 < 0");
plogendl();
}
#endif
return FALSE;
} }
#endif
/* *************************************************** */ /* *************************************************** */
/* **** FIT PARABOLA ********************************* */ /* **** FIT PCJ2822ARABOLA ********************************* */
/* *************************************************** */ /* *************************************************** */
al = 1.0; al = 1.0;
if (fabs(s1 -s2) > 1.0E-200) { if (fabs(s1 -s2) > 1.0E-200) {
@ -2724,17 +2701,25 @@ namespace VCSnonideal {
plogf(" --- subroutine FORCE produced a damping factor = %g\n", al); plogf(" --- subroutine FORCE produced a damping factor = %g\n", al);
} }
#endif #endif
/* *************************************************** */ /* *************************************************** */
/* **** ADJUST MOLE NUMBERS, CHEM. POT *************** */ /* **** ADJUST MOLE NUMBERS, CHEM. POT *************** */
/* *************************************************** */ /* *************************************************** */
dptr = VCS_DATA_PTR(soln); #ifdef DEBUG_MODE
for (i = 0; i < m_numSpeciesRdc; ++i) { if (vcs_debug_print_lvl >= 2) {
dptr[i] += al * ds[i]; vcs_dcopy(VCS_DATA_PTR(m_deltaGRxn_tmp), VCS_DATA_PTR(dg),
m_numRxnRdc);
}
#endif
dptr = VCS_DATA_PTR(wt);
for (kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
wt[kspec] = soln[kspec] + al * ds[kspec];
} }
for (iph = 0; iph < NPhase; iph++) { for (iph = 0; iph < NPhase; iph++) {
TPhMoles[iph] += al * DelTPhMoles[iph]; TPhMoles1[iph] = TPhMoles[iph] + al * DelTPhMoles[iph];
} }
vcs_updateVP(0); vcs_updateVP(1);
#ifdef DEBUG_MODE #ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) { if (vcs_debug_print_lvl >= 2) {
@ -2748,17 +2733,34 @@ namespace VCSnonideal {
* only step is being carried out, then we don't need to * only step is being carried out, then we don't need to
* update the minor noncomponents. * update the minor noncomponents.
*/ */
vcs_dfe(dptr, 0, iti, 0, m_numSpeciesRdc); // vcs_dfe(dptr, 1, iti, 0, m_numSpeciesRdc);
vcs_dfe(dptr, 1, 0, 0, m_numSpeciesRdc);
/* /*
* Evaluate DeltaG for all components if ITI=0, and for * Evaluate DeltaG for all components if ITI=0, and for
* major components only if ITI NE 0 * major components only if ITI NE 0
*/ */
vcs_deltag(iti, false); // vcs_deltag(iti, false);
vcs_deltag(0, false);
dptr = VCS_DATA_PTR(dg);
s2 = 0.0;
for (irxn = 0; irxn < m_numRxnRdc; ++irxn) {
kspec = irxn + m_numComponents;
s2 += dptr[irxn] * ds[kspec];
}
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE: Adj End Slope = %g", s2);
plogendl();
}
#endif
return TRUE; return TRUE;
} /* force() *****************************************************************/ }
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
/* /*
* vcs_RxnStepSizes(): * vcs_RxnStepSizes():
* *