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Replaced misc. debug #ifdefs with the single #ifdef block DEBUG_MODE.

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This block is turned on/off by the configure options in the autoconf
setup process.
This commit is contained in:
Harry Moffat 2008-01-14 22:24:10 +00:00
parent 2f41316c59
commit bcdec010ed
24 changed files with 391 additions and 346 deletions
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43
Cantera/src/equil/BasisOptimize.cpp
View file

@ -1,4 +1,3 @@
/**
* @file BasisOptimize.cpp
* Functions which calculation optimized basis of the
@ -6,9 +5,7 @@
*/
/*
* $Author$
* $Date$
* $Revision$
* $Id$
*/
#include "ct_defs.h"
@ -18,7 +15,7 @@
using namespace Cantera;
using namespace std;
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
namespace Cantera {
int BasisOptimize_print_lvl = 0;
}
@ -120,7 +117,7 @@ int Cantera::BasisOptimize(int *usedZeroedSpecies, bool doFormRxn,
}
}
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
double molSave = 0.0;
if (BasisOptimize_print_lvl >= 1) {
writelog(" "); for(i=0; i<77; i++) writelog("-"); writelog("\n");
@ -186,7 +183,7 @@ int Cantera::BasisOptimize(int *usedZeroedSpecies, bool doFormRxn,
formRxnMatrix.resize(nspecies*ne, 0.0);
}
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
/*
* For debugging purposes keep an unmodified copy of the array.
*/
@ -233,7 +230,7 @@ int Cantera::BasisOptimize(int *usedZeroedSpecies, bool doFormRxn,
* Assign a small negative number to the component that we have
* just found, in order to take it out of further consideration.
*/
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
molSave = molNum[kk];
#endif
molNum[kk] = USEDBEFORE;
@ -293,7 +290,7 @@ int Cantera::BasisOptimize(int *usedZeroedSpecies, bool doFormRxn,
/* **** REARRANGE THE DATA ****************** */
/* ****************************************** */
if (jr != k) {
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
if (BasisOptimize_print_lvl >= 1) {
kk = orderVectorSpecies[k];
sname = mphase->speciesName(kk);
@ -378,7 +375,7 @@ int Cantera::BasisOptimize(int *usedZeroedSpecies, bool doFormRxn,
throw CanteraError("basopt", "mlequ returned an error condition");
}
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
if (Cantera::BasisOptimize_print_lvl >= 1) {
writelog(" ---\n");
writelogf(" --- Number of Components = %d\n", nComponents);
@ -425,7 +422,7 @@ int Cantera::BasisOptimize(int *usedZeroedSpecies, bool doFormRxn,
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
static void print_stringTrunc(const char *str, int space, int alignment)
/***********************************************************************
@ -543,7 +540,7 @@ static int amax(double *x, int j, int n) {
for (k = i + 1; k < n; ++k) {
if (c[k + i * idem] != 0.0) goto FOUND_PIVOT;
}
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
writelogf("vcs_mlequ ERROR: Encountered a zero column: %d\n", i);
#endif
return 1;
@ -624,7 +621,7 @@ int Cantera::ElemRearrange(int nComponents, const vector_fp & elementAbundances,
int nspecies = mphase->nSpecies();
double test = -1.0E10;
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
if (BasisOptimize_print_lvl > 0) {
writelog(" "); for(i=0; i<77; i++) writelog("-"); writelog("\n");
writelog(" --- Subroutine ElemRearrange() called to ");
@ -716,7 +713,7 @@ int Cantera::ElemRearrange(int nComponents, const vector_fp & elementAbundances,
// When we are here, there is an error usually.
// We haven't found the number of elements necessary.
// This is signalled by returning jr != nComponents.
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
if (BasisOptimize_print_lvl > 0) {
writelogf("Error exit: returning with nComponents = %d\n", jr);
}
@ -794,17 +791,17 @@ int Cantera::ElemRearrange(int nComponents, const vector_fp & elementAbundances,
/* **** REARRANGE THE DATA ****************** */
/* ****************************************** */
if (jr != k) {
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
if (BasisOptimize_print_lvl > 0) {
kk = orderVectorElements[k];
ename = mphase->elementName(kk);
writelog(" --- ");
kk = orderVectorElements[k];
ename = mphase->elementName(kk);
writelog(" --- ");
writelogf("%-2.2s", ename.c_str());
writelog("replaces ");
kk = orderVectorElements[jr];
ename = mphase->elementName(kk);
writelogf("%-2.2s", ename.c_str());
writelogf(" as element %3d\n", jr);
writelog("replaces ");
kk = orderVectorElements[jr];
ename = mphase->elementName(kk);
writelogf("%-2.2s", ename.c_str());
writelogf(" as element %3d\n", jr);
}
#endif
switch_pos(orderVectorElements, jr, k);

64
Cantera/src/equil/ChemEquil.cpp
View file

@ -1,9 +1,11 @@
/**
*
* @file ChemEquil.cpp
*
* Chemical equilibrium. Implementation file for class
* ChemEquil.
*/
/*
*
*
* $Id$
@ -30,7 +32,7 @@ using namespace std;
#include "stringUtils.h"
#include "MultiPhase.h"
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
#include "stdio.h"
int Cantera::ChemEquil_print_lvl = 0;
//static char sbuf[1024];
@ -276,7 +278,7 @@ namespace Cantera {
*/
update(s);
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelog("setInitialMoles: Estimated Mole Fractions\n");
writelogf(" Temperature = %g\n", s.temperature());
@ -373,7 +375,7 @@ namespace Cantera {
doublereal rrt = 1.0/(GasConstant* s.temperature());
scale(mu_RT.begin(), mu_RT.end(), mu_RT.begin(), rrt);
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
for (m = 0; m < m_nComponents; m++) {
int isp = m_component[m];
@ -423,7 +425,7 @@ namespace Cantera {
}
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelog(" id CompSpecies ChemPot EstChemPot Diff\n");
for (m = 0; m < m_nComponents; m++) {
@ -510,7 +512,7 @@ namespace Cantera {
"Input ThermoPhase is incompatible with initialization");
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
int n;
const vector<string>& eNames = s.elementNames();
#endif
@ -832,7 +834,7 @@ namespace Cantera {
// Compute the Jacobian matrix
equilJacobian(s, x, elMolesGoal, jac, xval, yval);
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelogf("Jacobian matrix %d:\n", iter);
for (m = 0; m <= m_mm; m++) {
@ -914,7 +916,7 @@ namespace Cantera {
}
if (fctr != 1.0) {
addLogEntry("WARNING: factor to keep solution in bounds", fctr);
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelogf("WARNING Soln Damping because of bounds: %g\n", fctr);
}
@ -1092,7 +1094,7 @@ namespace Cantera {
for (m = 0; m < nvar; m++) {
x[m] = oldx[m] + damp * step[m];
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelogf("Solution Unknowns: damp = %g\n", damp);
writelog(" X_new X_old Step\n");
@ -1146,7 +1148,7 @@ namespace Cantera {
+fp2str(elmFracGoal[m])+")");
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0 && !m_doResPerturb) {
writelog("Residual: ElFracGoal ElFracCurrent Resid\n");
for (n = 0; n < m_mm; n++) {
@ -1168,7 +1170,7 @@ namespace Cantera {
endLogGroup("ChemEquil::equilResidual");
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0 && !m_doResPerturb) {
writelog(" Goal Xvalue Resid\n");
writelogf(" XX : % -14.7E % -14.7E % -10.5E\n", xval, xx, resid[m_mm]);
@ -1395,7 +1397,7 @@ namespace Cantera {
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
const vector<string>& eNames = s.elementNames();
if (ChemEquil_print_lvl > 0) {
writelog("estimateEP_Brinkley::\n\n");
@ -1442,7 +1444,7 @@ namespace Cantera {
/*
* Calculate the mole numbers of species
*/
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelogf("START ITERATION %d:\n", iter);
}
@ -1458,7 +1460,7 @@ namespace Cantera {
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelog(" Species: Calculated_Moles Calculated_Mole_Fraction\n");
for (k = 0; k < m_kk; k++) {
@ -1493,7 +1495,7 @@ namespace Cantera {
}
}
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
if (!normalStep) {
writelogf(" NOTE: iter(%d) Doing an abnormal step due to row %d\n", iter, iM);
@ -1561,7 +1563,7 @@ namespace Cantera {
}
nCutoff = 1.0E-9 * n_t_calc;
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelog(" Lump Sum Elements Calculation: \n");
}
@ -1589,7 +1591,7 @@ namespace Cantera {
}
}
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
string nnn = eNames[m];
writelogf(" %5s %3d : %5d %5d\n",nnn.c_str(), lumpSum[m], kMSp, kMSp2);
@ -1647,7 +1649,7 @@ namespace Cantera {
for (m = 0; m < m_mm; m++) {
if (a1(m,m) < 1.0E-50) {
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelogf(" NOTE: Diagonalizing the analytical Jac row %d\n", m);
}
@ -1669,7 +1671,7 @@ namespace Cantera {
resid[m_mm] = n_t - n_t_calc;
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelog("Matrix:\n");
for (m = 0; m <= m_mm; m++) {
@ -1684,7 +1686,7 @@ namespace Cantera {
tmp = resid[m_mm] /(n_t + 1.0E-15);
sum += tmp * tmp;
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelogf("(it %d) Convergence = %g\n", iter, sum);
}
@ -1710,7 +1712,7 @@ namespace Cantera {
tmp += fabs(a1(m,n));
}
if (m < m_mm && tmp < 1.0E-30) {
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelogf(" NOTE: Diagonalizing row %d\n", m);
}
@ -1729,7 +1731,7 @@ namespace Cantera {
resid[m] *= tmp;
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelog("Row Summed Matrix:\n");
for (m = 0; m <= m_mm; m++) {
@ -1778,7 +1780,7 @@ namespace Cantera {
}
}
if (sameAsRow >= 0 || lumpSum[m]) {
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
if (lumpSum[m]) {
writelogf("Lump summing row %d, due to rank deficiency analysis\n", m);
@ -1797,7 +1799,7 @@ namespace Cantera {
}
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0 && modifiedMatrix) {
writelog("Row Summed, MODIFIED Matrix:\n");
for (m = 0; m <= m_mm; m++) {
@ -1815,7 +1817,7 @@ namespace Cantera {
}
catch (CanteraError) {
addLogEntry("estimateEP_Brinkley:Jacobian is singular.");
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelog("Matrix is SINGULAR.ERROR\n");
}
@ -1848,7 +1850,7 @@ namespace Cantera {
}
}
}
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
if (beta != 1.0) {
writelogf("(it %d) Beta = %g\n", iter, beta);
@ -1866,7 +1868,7 @@ namespace Cantera {
n_t *= exp(beta * resid[m_mm]);
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
writelogf("(it %d) OLD_SOLUTION NEW SOLUTION (undamped updated)\n", iter);
for (m = 0; m < m_mm; m++) {
@ -1878,7 +1880,7 @@ namespace Cantera {
#endif
}
exit:
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
double temp = s.temperature();
double pres = s.pressure();
@ -1905,7 +1907,7 @@ namespace Cantera {
s.getMoleFractions(DATA_PTR(m_molefractions));
int k;
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
int maxPosEloc = -1;
int maxNegEloc = -1;
double maxPosVal = -1.0;
@ -1943,7 +1945,7 @@ namespace Cantera {
if (sumPos >= sumNeg) {
if ( sumPos <= 0.0) return;
double factor = (elMolesGoal[m_eloc] + sumNeg) / sumPos;
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
if (factor < 0.9999999999) {
string nnn = s.speciesName(maxPosEloc);
@ -1960,7 +1962,7 @@ namespace Cantera {
}
} else {
double factor = (-elMolesGoal[m_eloc] + sumPos) / sumNeg;
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
if (ChemEquil_print_lvl > 0) {
if (factor < 0.9999999999) {
string nnn = s.speciesName(maxNegEloc);

2
Cantera/src/equil/ChemEquil.h
View file

@ -247,7 +247,7 @@ namespace Cantera {
};
#ifdef DEBUG_CHEMEQUIL
#ifdef DEBUG_MODE
extern int ChemEquil_print_lvl;
#endif

12
Cantera/src/equil/Makefile.in
View file

@ -31,20 +31,16 @@ endif
#LOCAL_DEFS=-DDEBUG_MODE
#
# Local Define to turn on if you want to debug ChemEquil:
# Local Define to turn on if you want to debug ChemEquil: or
# BasisOptimize
#
#LOCAL_DEFS=-DDEBUG_CHEMEQUIL
#
# Local define to turn on debug statements for BasisOptimize:
#
#LOCAL_DEFS=-DDEBUG_BASISOPTIMIZE
#LOCAL_DEFS=-DDEBUG_MODE
#
ifeq ($(do_AltLinProg), 1)
DALT_STR=-DALTLINPROG
endif
LOCAL_DEFS=-DDEBUG_BASISOPTIMIZE -DDEBUG_CHEMEQUIL \
-DDEBUG $(DALT_STR)
LOCAL_DEFS= $(DALT_STR)
#
#
PIC_FLAG=@PIC@

2
Cantera/src/equil/MultiPhase.h
View file

@ -728,7 +728,7 @@ namespace Cantera {
vector_int & orderVectorSpecies,
vector_int & orderVectorElements);
#ifdef DEBUG_BASISOPTIMIZE
#ifdef DEBUG_MODE
extern int BasisOptimize_print_lvl;
#endif
}

2
Cantera/src/equil/MultiPhaseEquil.cpp
View file

@ -1008,7 +1008,7 @@ namespace Cantera {
VolPM[k], VolPhaseVolumes );
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
/*
* Check consistency: These should be equal
*/

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

@ -1,11 +1,16 @@
/**
* @file vcs_MultiPhaseEquil.cpp
*
* Driver routines for equilibrium solvers
*/
/*
*
* $Id$
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
#include "vcs_MultiPhaseEquil.h"
#include "vcs_prob.h"
#include "vcs_internal.h"
@ -734,7 +739,7 @@ namespace Cantera {
double Temp = m_mix->temperature();
double pres = m_mix->pressure();
double *mf = VCS_DATA_PTR(m_vprob->mf);
#ifdef DEBUG
#ifdef DEBUG_MODE
double *fe = VCS_DATA_PTR(m_vprob->m_gibbsSpecies);
#endif
std::vector<double> VolPM;
@ -857,7 +862,7 @@ namespace Cantera {
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
/*
* Check consistency: These should be equal
*/

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

@ -210,7 +210,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
int i, j, retn = 0, kspec, goodSpec, its;
double xx, par, saveDir, dir;
#ifdef DEBUG
#ifdef DEBUG_MODE
double l2before = 0.0, l2after = 0.0;
std::vector<double> ga_save(m_numElemConstraints, 0.0);
vcs_dcopy(VCS_DATA_PTR(ga_save), VCS_DATA_PTR(ga), m_numElemConstraints);
@ -316,7 +316,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
double maxPermissible = gai[i] / atomComp;
if (soln[kspec] > maxPermissible) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 3) {
plogf(" --- vcs_elcorr: Reduced species %s from %g to %g due to %s max bounds constraint\n",
SpName[kspec].c_str(), soln[kspec], maxPermissible, ElName[i].c_str());
@ -331,7 +331,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
} else {
spStatus[kspec] = VCS_SPECIES_ZEROEDMS;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- vcs_elcorr: Zeroed species %s and changed status to %d due to max bounds constraint\n",
SpName[kspec].c_str(), spStatus[kspec]);
@ -578,7 +578,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
L_CLEANUP: ;
vcs_tmoles();
#ifdef DEBUG
#ifdef DEBUG_MODE
l2after = 0.0;
for (i = 0; i < m_numElemConstraints; ++i) {
l2after += SQUARE(ga[i] - gai[i]);

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

@ -60,7 +60,7 @@ int VCS_SOLVE::vcs_elem_rearrange(double *aw, double *sa, double *sm,
int j, k, l, i, jl, ml, jr, lindep, ielem;
int ncomponents = m_numComponents;
double test = -1.0E10;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" "); for(i=0; i<77; i++) plogf("-"); plogf("\n");
plogf(" --- Subroutine elem_rearrange() called to ");
@ -179,7 +179,7 @@ int VCS_SOLVE::vcs_elem_rearrange(double *aw, double *sa, double *sm,
/* **** REARRANGE THE DATA ****************** */
/* ****************************************** */
if (jr != k) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- "); plogf("%-2.2s", (ElName[k]).c_str());
plogf("(%9.2g) replaces ", gai[k]);
@ -214,7 +214,7 @@ void VCS_SOLVE::vcs_switch_elem_pos(int ipos, int jpos) {
int j;
double dtmp;
vcs_VolPhase *volPhase;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (ipos < 0 || ipos > (m_numElemConstraints - 1) ||
jpos < 0 || jpos > (m_numElemConstraints - 1) ) {
plogf("vcs_switch_elem_pos: ifunc = 0: inappropriate args: %d %d\n",

26
Cantera/src/equil/vcs_funcVtot.cpp
View file

@ -1,12 +1,16 @@
/* ======================================================================= */
/* -------------------------------------------------- */
/* | RCS Head Information on zuzax.pchem.sandia.gov | */
/* -------------------------------------------------- */
/* $RCSfile$ */
/* $Author$ */
/* $Date$ */
/* $Revision$ */
/* ======================================================================= */
/**
* @file vcs_funcVtot.cpp
* Routine to calculate tht total volume of an extrinsic system.
*/
/*
* $Id$
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
@ -36,7 +40,7 @@ double vcs_funcVtot(double xval, double Vtarget, int varID, void *fptrPassthroug
} else if (varID == 1) {
vptr->Pres = xval;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
retn = vptr->vcs_TP(1, 1, 10000, vptr->T, vptr->Pres);
#else
retn = vptr->vcs_TP(0, 0, 10000, vptr->T, vptr->Pres);
@ -48,7 +52,7 @@ double vcs_funcVtot(double xval, double Vtarget, int varID, void *fptrPassthroug
}
vol = vptr->vcs_VolTotal(vptr->T, vptr->Pres, VCS_DATA_PTR(vptr->soln),
VCS_DATA_PTR(vptr->VolPM));
#ifdef DEBUG
#ifdef DEBUG_MODE
vptr->vcs_report(retn);
#endif

26
Cantera/src/equil/vcs_inest.cpp
View file

@ -41,7 +41,7 @@ namespace VCSnonideal {
* Linear programming module is based on using dbolm.
***************************************************************************/
{
int conv, j, k, lt, ikl, kspec, iph, irxn, jj;
int conv, k, lt, ikl, kspec, iph, irxn;
double s, s1, xl, par;
int finished;
int nspecies = m_numSpeciesTot;
@ -66,7 +66,7 @@ namespace VCSnonideal {
#ifdef ALTLINPROG
vcs_setMolesLinProg();
#else
int j, jj;
std::vector<double> ax(m_numElemConstraints*nspecies, 0.0);
std::vector<double> bb(m_numElemConstraints, 0.0);
std::vector<double> cc(nspecies, 0.0);
@ -94,7 +94,7 @@ namespace VCSnonideal {
VCS_DATA_PTR(bb), neActive, nspecies, neActive);
#endif
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("%s Mole Numbers returned from linear programming (vcs_inest initial guess):\n",
pprefix);
@ -107,8 +107,8 @@ namespace VCSnonideal {
"programming (vcs_inest initial guess):\n",
pprefix);
plogf("%s Element Goal Actual\n", pprefix);
jj = 0;
for (j = 0; j < m_numElemConstraints; j++) {
int jj = 0;
for (int j = 0; j < m_numElemConstraints; j++) {
if (ElActive[j]) {
double tmp = 0.0;
for (kspec = 0; kspec < nspecies; ++kspec) {
@ -202,7 +202,7 @@ namespace VCSnonideal {
}
}
vcs_deltag(0, true);
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
for (kspec = 0; kspec < nspecies; ++kspec) {
plogf("%s", pprefix); plogf("%-12.12s", SpName[kspec].c_str());
@ -255,7 +255,7 @@ namespace VCSnonideal {
}
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
for (kspec = 0; kspec < nspecies; ++kspec) {
if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
@ -361,7 +361,7 @@ namespace VCSnonideal {
} while (!finished);
finished:
;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("%s Final Mole Numbers produced by inest:\n",
pprefix);
@ -415,7 +415,7 @@ namespace VCSnonideal {
/*
* Go get the estimate of the solution
*/
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("%sGo find an initial estimate for the equilibrium problem\n",
pprefix);
@ -439,7 +439,7 @@ namespace VCSnonideal {
*/
int rangeCheck = vcs_elabcheck(1);
if (!vcs_elabcheck(0)) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("%sInitial guess failed element abundances\n", pprefix);
plogf("%sCall vcs_elcorr to attempt fix\n", pprefix);
@ -454,7 +454,7 @@ namespace VCSnonideal {
"constraints is probable\n", pprefix);
retn = -1;
} else {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (rangeCheck) {
plogf("%sInitial guess now satisfies element abundances\n", pprefix);
@ -469,7 +469,7 @@ namespace VCSnonideal {
}
}
else {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (rangeCheck) {
plogf("%sInitial guess satisfies element abundances\n", pprefix);
@ -483,7 +483,7 @@ namespace VCSnonideal {
#endif
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("%sTotal Dimensionless Gibbs Free Energy = %15.7E\n", pprefix,
vcs_Total_Gibbs(VCS_DATA_PTR(soln), VCS_DATA_PTR(m_gibbsSpecies),

2
Cantera/src/equil/vcs_internal.h
View file

@ -120,7 +120,7 @@ extern void vcsUtil_stsw(std::vector<std::string> & vecStrings, int, int);
/* Externals for vcs_root1d.c */
extern int vcsUtil_root1d(double, double, int, VCS_FUNC_PTR , void *,
double , int, double *);
double , int, double *, int printLvl = 0);
/* Externals defined in vcs_timer_generic.c */

4
Cantera/src/equil/vcs_linmaxc.cpp
View file

@ -16,7 +16,7 @@
#ifdef hpux
#define dbocls_ dbocls
#endif
#ifdef DEBUG
#ifdef DEBUG_MODE
//extern int vcs_debug_print_lvl;
#endif
@ -129,7 +129,7 @@ int linprogmax(double *XMOLES, double *CC, double *AX, double *BB,
for (j = 0; j < NCOLS; j++) {
XMOLES[j] = X[j];
}
#ifdef DEBUG
#ifdef DEBUG_MODE
//sum = 0.0;
//for (j = 0; j < NCOLS; j++) {
// sum += XMOLES[j] * CC[j];

16
Cantera/src/equil/vcs_nasa_poly.cpp
View file

@ -167,7 +167,7 @@ double vcs_G0_NASA(double TKelvin, VCS_NASA_POLY *poly_ptr)
* Find the temperature region
*/
if (TKelvin <= *Tlim) {
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("vcs_G0_NASA error: TKelvin below lowest bounds %g\n", *Tlim);
#endif
iRegion = 0;
@ -182,7 +182,7 @@ double vcs_G0_NASA(double TKelvin, VCS_NASA_POLY *poly_ptr)
Tlim++;
if (TKelvin <= *Tlim) goto L_FOUNDREGION;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("vcs_G0_NASA error: TKelvin above highest bounds %g\n", *(Tlim));
#endif
@ -238,7 +238,7 @@ double vcs_H0_NASA(double TKelvin, VCS_NASA_POLY *poly_ptr)
* Find the temperature region
*/
if (TKelvin <= *Tlim) {
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("vcs_H0_NASA error: TKelvin below lowest bounds\n");
#endif
iRegion = 0;
@ -252,7 +252,7 @@ double vcs_H0_NASA(double TKelvin, VCS_NASA_POLY *poly_ptr)
Tlim++;
if (TKelvin <= *Tlim) goto L_FOUNDREGION;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("vcs_H0_NASA error: TKelvin above highest bounds\n");
#endif
iRegion--;
@ -309,7 +309,7 @@ double vcs_Cp0_NASA(double TKelvin, VCS_NASA_POLY *poly_ptr)
* Find the temperature region
*/
if (TKelvin <= *Tlim) {
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("vcs_Cp0_NASA error: TKelvin below lowest bounds\n");
#endif
iRegion = 0;
@ -323,7 +323,7 @@ double vcs_Cp0_NASA(double TKelvin, VCS_NASA_POLY *poly_ptr)
Tlim++;
if (TKelvin <= *Tlim) goto L_FOUNDREGION;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("vcs_Cp0_NASA error: TKelvin above highest bounds\n");
#endif
@ -376,7 +376,7 @@ double vcs_S0_NASA(double TKelvin, VCS_NASA_POLY *poly_ptr)
* Find the temperature region
*/
if (TKelvin <= *Tlim) {
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("vcs_S0_NASA error: TKelvin below lowest bounds\n");
#endif
iRegion = 0;
@ -390,7 +390,7 @@ double vcs_S0_NASA(double TKelvin, VCS_NASA_POLY *poly_ptr)
Tlim++;
if (TKelvin <= *Tlim) goto L_FOUNDREGION;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("vcs_S0_NASA error: TKelvin above highest bounds\n");
#endif
iRegion--;

2
Cantera/src/equil/vcs_prep.cpp
View file

@ -123,7 +123,7 @@ int VCS_SOLVE::vcs_prep_oneTime(int printLvl)
double *aw, *sa, *sm, *ss;
bool modifiedSoln = false;
#ifdef DEBUG
#ifdef DEBUG_MODE
vcs_debug_print_lvl = printLvl;
#endif

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

@ -54,7 +54,7 @@ VCS_PROB::VCS_PROB(int nsp, int nel, int nph) :
m_Iterations(0),
m_NumBasisOptimizations(0),
m_printLvl(0)
#ifdef DEBUG
#ifdef DEBUG_MODE
,
vcs_debug_print_lvl(0)
#endif
@ -603,7 +603,7 @@ void VCS_PROB::reportCSV(const std::string &reportFile) {
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
/*
* Check consistency: These should be equal
*/
@ -623,7 +623,7 @@ void VCS_PROB::reportCSV(const std::string &reportFile) {
}
#ifdef DEBUG
#ifdef DEBUG_MODE
void VCS_PROB::setDebugPrintLvl(int lvl) {
vcs_debug_print_lvl = lvl;
}

4
Cantera/src/equil/vcs_prob.h
View file

@ -239,7 +239,7 @@ namespace VCSnonideal {
//! Print level for print routines
int m_printLvl;
#ifdef DEBUG
#ifdef DEBUG_MODE
//! Debug print lvl
int vcs_debug_print_lvl;
#endif
@ -361,7 +361,7 @@ namespace VCSnonideal {
void reportCSV(const std::string &reportFile);
#ifdef DEBUG
#ifdef DEBUG_MODE
//! Set the debug level
/*!
* @param vcs_debug_print_lvl input debug level

173
Cantera/src/equil/vcs_root1d.cpp
View file

@ -1,12 +1,16 @@
/* ======================================================================= */
/* -------------------------------------------------- */
/* | RCS Head Information on zuzax.pchem.sandia.gov | */
/* -------------------------------------------------- */
/* $RCSfile$ */
/* $Author$ */
/* $Date$ */
/* $Revision$ */
/* ======================================================================= */
/**
* @file vcs_root1d.cpp
* Code for a one dimensional root finder program.
*/
/*
* $Id$
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
@ -19,9 +23,8 @@ namespace VCSnonideal {
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
#ifdef DEBUG_ROOT1D
static void print_funcEval(FILE *fp, double xval, double fval, int its)
#ifdef DEBUG_MODE
static void print_funcEval(FILE *fp, double xval, double fval, int its)
{
fprintf(fp,"\n");
fprintf(fp,"...............................................................\n");
@ -36,24 +39,21 @@ static void print_funcEval(FILE *fp, double xval, double fval, int its)
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
int vcsUtil_root1d(double xmin, double xmax, int itmax,
VCS_FUNC_PTR func, void *fptrPassthrough,
double FuncTargVal, int varID,
double *xbest)
/**************************************************************************
/**************************************************************************
*
* vcs_root1d:
*
* Driver for solving a 1D function.
***************************************************************************/
{
int vcsUtil_root1d(double xmin, double xmax, int itmax,
VCS_FUNC_PTR func, void *fptrPassthrough,
double FuncTargVal, int varID,
double *xbest, int printLvl) {
static int callNum = 0;
const char *stre = "vcs_root1d ERROR: ";
const char *strw = "vcs_root1d WARNING: ";
int converged = FALSE, err = FALSE;
#ifdef DEBUG_ROOT1D
#ifdef DEBUG_MODE
char fileName[80];
FILE *fp;
#endif
@ -68,12 +68,18 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
double c[9], f[3], xn1, xn2, x0 = 0.0, f0 = 0.0, root, theta, xquad;
callNum++;
#ifdef DEBUG_ROOT1D
sprintf(fileName, "rootfd_%d.log", callNum);
fp = fopen(fileName, "w");
fprintf(fp, " Iter TP_its xval Func_val | Reasoning\n");
fprintf(fp, "-----------------------------------------------------"
"-------------------------------\n");
#ifdef DEBUG_MODE
if (printLvl >= 3) {
sprintf(fileName, "rootfd_%d.log", callNum);
fp = fopen(fileName, "w");
fprintf(fp, " Iter TP_its xval Func_val | Reasoning\n");
fprintf(fp, "-----------------------------------------------------"
"-------------------------------\n");
}
#else
if (printLvl >= 3) {
plogf("WARNING: vcsUtil_root1d: printlvl >= 3, but debug mode not turned on\n");
}
#endif
if (xmax <= xmin) {
plogf("%sxmin and xmax are bad: %g %g\n", stre, xmin, xmax);
@ -84,10 +90,11 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
x1 = (xmin + xmax) / 2.0;
}
f1 = func(x1, FuncTargVal, varID, fptrPassthrough, &err);
#ifdef DEBUG_ROOT1D
print_funcEval(x1, f1, its);
fprintf(fp, "%-5d %-5d %-15.5E %-15.5E\n", -2, VCount->Its, x1, f1);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
print_funcEval(fp, x1, f1, its);
fprintf(fp, "%-5d %-5d %-15.5E %-15.5E\n", -2, 0, x1, f1);
}
#endif
if (f1 == 0.0) {
*xbest = x1;
@ -103,9 +110,11 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
x2 = x1 * 1.1;
if (x2 > xmax) x2 = x1 - (xmax - xmin) / 100.;
f2 = func(x2, FuncTargVal, varID, fptrPassthrough, &err);
#ifdef DEBUG_ROOT1D
print_funcEval(x2, f2, its);
fprintf(fp, "%-5d %-5d %-15.5E %-15.5E", -1, VCount->Its, x2, f2);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
print_funcEval(fp, x2, f2, its);
fprintf(fp, "%-5d %-5d %-15.5E %-15.5E", -1, 0, x2, f2);
}
#endif
if (FuncTargVal != 0.0) {
@ -146,8 +155,10 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
} else {
xnew = x2 - f2 / slope;
}
#ifdef DEBUG_ROOT1D
fprintf(fp, " | xlin = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, " | xlin = %-9.4g", xnew);
}
#endif
/*
@ -171,9 +182,11 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
theta = fabs(xquad - xnew) / fabs(xnew - x2);
theta = MIN(1.0, theta);
xnew = theta * xnew + (1.0 - theta) * xquad;
#ifdef DEBUG_ROOT1D
if (theta != 1.0) {
fprintf(fp, " | xquad = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
if (theta != 1.0) {
fprintf(fp, " | xquad = %-9.4g", xnew);
}
}
#endif
} else {
@ -184,8 +197,10 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
if ((DSIGN(xnew - x2) == DSIGN(x2 - x1)) &&
(DSIGN(x2 - x1) == DSIGN(x1 - x0)) ) {
xnew += xnew - x2;
#ifdef DEBUG_ROOT1D
fprintf(fp, " | xquada = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, " | xquada = %-9.4g", xnew);
}
#endif
}
}
@ -207,14 +222,18 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
slope = fabs(x2 - x1) / 10.;
if (fabs(xnew - x1) < slope) {
xnew = x1 + DSIGN(xnew-x1) * slope;
#ifdef DEBUG_ROOT1D
fprintf(fp, " | x10%% = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, " | x10%% = %-9.4g", xnew);
}
#endif
}
if (fabs(xnew - x2) < slope) {
xnew = x2 + DSIGN(xnew-x2) * slope;
#ifdef DEBUG_ROOT1D
fprintf(fp, " | x10%% = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, " | x10%% = %-9.4g", xnew);
}
#endif
}
} else {
@ -225,8 +244,10 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
slope = 2.0 * fabs(x2 - x1);
if (fabs(slope) < fabs(xnew - x2)) {
xnew = x2 + DSIGN(xnew-x2) * slope;
#ifdef DEBUG_ROOT1D
fprintf(fp, " | xlimitsize = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, " | xlimitsize = %-9.4g", xnew);
}
#endif
}
}
@ -234,18 +255,22 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
if (xnew > xmax) {
xnew = x2 + (xmax - x2) / 2.0;
#ifdef DEBUG_ROOT1D
fprintf(fp, " | xlimitmax = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, " | xlimitmax = %-9.4g", xnew);
}
#endif
}
if (xnew < xmin) {
xnew = x2 + (x2 - xmin) / 2.0;
#ifdef DEBUG_ROOT1D
fprintf(fp, " | xlimitmin = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, " | xlimitmin = %-9.4g", xnew);
}
#endif
}
if (foundStraddle) {
#ifdef DEBUG_ROOT1D
#ifdef DEBUG_MODE
slope = xnew;
#endif
if (posStraddle) {
@ -265,18 +290,22 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
if (xnew < xPosF) xnew = (xPosF + x2)/2;
}
}
#ifdef DEBUG_ROOT1D
if (slope != xnew) {
fprintf(fp, " | xstraddle = %-9.4g", xnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
if (slope != xnew) {
fprintf(fp, " | xstraddle = %-9.4g", xnew);
}
}
#endif
}
fnew = func(xnew, FuncTargVal, varID, fptrPassthrough, &err);
#ifdef DEBUG_ROOT1D
fprintf(fp,"\n");
print_funcEval(xnew, fnew, its);
fprintf(fp, "%-5d %-5d %-15.5E %-15.5E", its, VCount->Its, xnew, fnew);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp,"\n");
print_funcEval(fp, xnew, fnew, its);
fprintf(fp, "%-5d %-5d %-15.5E %-15.5E", its, 0, xnew, fnew);
}
#endif
if (foundStraddle) {
@ -327,20 +356,30 @@ int vcsUtil_root1d(double xmin, double xmax, int itmax,
its++;
} while (! converged && its < itmax);
if (converged) {
#ifdef DEBUG_ROOT1D
plogf("vcs_root1d success: convergence achieved\n");
fprintf(fp, " | vcs_root1d success in %d its, fnorm = %g\n", its, fnorm);
if (printLvl >= 1) {
plogf("vcs_root1d success: convergence achieved\n");
}
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, " | vcs_root1d success in %d its, fnorm = %g\n", its, fnorm);
}
#endif
} else {
retn = VCS_FAILED_CONVERGENCE;
plogf("vcs_root1d ERROR: maximum iterations exceeded without convergence\n");
#ifdef DEBUG_ROOT1D
fprintf(fp, "\nvcs_root1d failure in %d its\n", its);
if (printLvl >= 1) {
plogf("vcs_root1d ERROR: maximum iterations exceeded without convergence\n");
}
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fprintf(fp, "\nvcs_root1d failure in %d its\n", its);
}
#endif
}
*xbest = x2;
#ifdef DEBUG_ROOT1D
fclose(fp);
#ifdef DEBUG_MODE
if (printLvl >= 3) {
fclose(fp);
}
#endif
return retn;
}

49
Cantera/src/equil/vcs_rxnadj.cpp
View file

@ -1,12 +1,15 @@
/* ======================================================================= */
/* -------------------------------------------------- */
/* | RCS Head Information on zuzax.pchem.sandia.gov | */
/* -------------------------------------------------- */
/* $RCSfile$ */
/* $Author$ */
/* $Date$ */
/* $Revision$ */
/* ======================================================================= */
/**
* @file vcs_rxnadj.cpp
* routines for carrying out various line adjustments
*/
/*
* $Id$
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
@ -52,7 +55,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
int irxn, j, k, kspec, soldel = 0;
double s, xx, dss;
double *dnPhase_irxn;
#ifdef DEBUG
#ifdef DEBUG_MODE
char ANOTE[128];
plogf(" "); for (j = 0; j < 77; j++) plogf("-");
plogf("\n --- Subroutine rxn_adj_cg() called\n");
@ -66,7 +69,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
* this algorithm. If not, we bail out.
*/
for (irxn = 0; irxn < m_numRxnRdc; ++irxn) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"Normal Calc");
#endif
@ -82,14 +85,14 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
* should be replaced with something more relativistic
*/
if (dg[irxn] < -1.0e-4) {
#ifdef DEBUG
#ifdef DEBUG_MODE
(void) sprintf(ANOTE, "MultSpec: come alive DG = %11.3E", dg[irxn]);
#endif
ds[kspec] = 1.0e-10;
spStatus[irxn] = VCS_SPECIES_MAJOR;
--(m_numRxnMinorZeroed);
} else {
#ifdef DEBUG
#ifdef DEBUG_MODE
(void) sprintf(ANOTE, "MultSpec: still dead DG = %11.3E", dg[irxn]);
#endif
ds[kspec] = 0.0;
@ -106,7 +109,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
* in this mode.
*/
if (fabs(dg[irxn]) <= tolmaj2) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"Skipped: converged DG = %11.3E\n", dg[irxn]);
plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str());
plogf(" %12.4E %12.4E | %s\n", soln[kspec], ds[kspec], ANOTE);
@ -118,7 +121,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
* their values are to be decreasing anyway.
*/
if (spStatus[irxn] <= VCS_SPECIES_MINOR && dg[irxn] >= 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"Skipped: IC = %3d and DG >0: %11.3E\n",
spStatus[irxn], dg[irxn]);
plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str());
@ -196,7 +199,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
}
soln[k] = 0.0;
TPhMoles[PhaseID[k]] = 0.0;
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf(" --- vcs_st2 Special section to delete ");
plogf("%-12.12s", SpName[k].c_str());
plogf("\n --- Immediate return - Restart iteration\n");
@ -212,7 +215,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
}
}
} /* End of regular processing */
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str());
plogf(" %12.4E %12.4E | %s\n", soln[kspec], ds[kspec], ANOTE);
#endif
@ -231,7 +234,7 @@ int VCS_SOLVE::vcs_rxn_adj_cg(void)
*/
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf(" "); for (j = 0; j < 77; j++) plogf("-"); plogf("\n");
#endif
return soldel;
@ -385,7 +388,7 @@ double VCS_SOLVE::deltaG_Recalc_Rxn(int irxn, const double *const molNum,
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
#ifdef DEBUG
#ifdef DEBUG_MODE
double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig, char *ANOTE)
#else
double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig)
@ -418,7 +421,7 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig)
if (deltaGOrig > 0.0) {
if (dx_orig > 0.0) {
dx = 0.0;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
//plogf(" --- %s :Warning possible error dx>0 dg > 0\n", SpName[kspec]);
}
@ -429,7 +432,7 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig)
} else if (deltaGOrig < 0.0) {
if (dx_orig < 0.0) {
dx = 0.0;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
//plogf(" --- %s :Warning possible error dx<0 dg < 0\n", SpName[kspec]);
}
@ -511,13 +514,13 @@ double VCS_SOLVE::vcs_line_search(int irxn, double dx_orig)
finalize:
if (its >= MAXITS) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"Rxn reduced to zero step size from %g to %g (MAXITS)",
dx_orig, dx);
return dx;
#endif
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (dx != dx_orig) {
sprintf(ANOTE,"Line Search reduced step size from %g to %g",
dx_orig, dx);

17
Cantera/src/equil/vcs_setMolesLinProg.cpp
View file

@ -26,7 +26,7 @@ using namespace std;
namespace VCSnonideal {
#ifdef DEBUG
#ifdef DEBUG_MODE
static void printProgress(const vector<string> &spName,
const vector<double> &soln,
const vector<double> &ff) {
@ -60,7 +60,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
int ik, irxn;
double test = -1.0E-10;
#ifdef DEBUG
#ifdef DEBUG_MODE
std::string pprefix(" --- seMolesLinProg ");
if (vcs_debug_print_lvl >= 2) {
plogf(" --- call setInitialMoles\n");
@ -96,7 +96,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
printProgress(SpName, soln, ff);
}
@ -105,7 +105,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
while (redo) {
if (!vcs_elabcheck(0)) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("%s Mole numbers failing element abundances\n", pprefix.c_str());
plogf("%sCall vcs_elcorr to attempt fix\n", pprefix.c_str());
@ -130,7 +130,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
test, &usedZeroedSpecies);
if (retn != VCS_SUCCESS) return retn;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("iteration %d\n", iter);
}
@ -169,7 +169,7 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
// with a new set of components
if (!redo) {
if (delta_xi < 1.0e-10 && (soln[ik] >= 1.0E-10)) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Component too small: %s\n", SpName[jcomp].c_str());
}
@ -206,14 +206,14 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
// updateMixMoles();
// Update the phase objects with the contents of the soln vector
// vcs_updateVP(0);
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
printProgress(SpName, soln, ff);
}
#endif
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl == 1) {
printProgress(SpName, soln, ff);
plogf(" --- setInitialMoles end\n");
@ -229,4 +229,3 @@ int VCS_SOLVE::vcs_setMolesLinProg() {
}
#endif
}

4
Cantera/src/equil/vcs_solve.cpp
View file

@ -50,7 +50,7 @@ namespace VCSnonideal {
Vol(0.0),
Faraday_dim(1.602e-19 * 6.022136736e26),
m_VCount(0),
#ifdef DEBUG
#ifdef DEBUG_MODE
vcs_debug_print_lvl(0),
#endif
m_VCS_UnitsFormat(VCS_UNITS_UNITLESS)
@ -491,7 +491,7 @@ namespace VCSnonideal {
*/
NPhase = nph;
#ifdef DEBUG
#ifdef DEBUG_MODE
vcs_debug_print_lvl = pub->vcs_debug_print_lvl;
#endif

8
Cantera/src/equil/vcs_solve.h
View file

@ -202,7 +202,7 @@ public:
double vcs_Hessian_diag_adj(int, double);
double vcs_Hessian_actCoeff_diag(int irxn);
void vcs_CalcLnActCoeffJac(const double * const moleSpeciesVCS);
#ifdef DEBUG
#ifdef DEBUG_MODE
double vcs_line_search(int irxn, double dx_orig, char *ANOTE);
#else
double vcs_line_search(int irxn, double dx_orig);
@ -294,7 +294,7 @@ private:
* @param do_delete
*/
double minor_alt_calc(int kspec, int irxn, int *do_delete
#ifdef DEBUG
#ifdef DEBUG_MODE
, char *ANOTE
#endif
);
@ -302,7 +302,7 @@ private:
int force(int iti);
void vcs_switch2D(double * const * const Jac, int k1, int k2);
double l2normdg(double dg[]);
#ifdef DEBUG
#ifdef DEBUG_MODE
void prneav(void);
void checkDelta1(double * const ds, double * const delTPhMoles, int kspec);
#endif
@ -779,7 +779,7 @@ public:
VCS_COUNTERS *m_VCount;
#ifdef DEBUG
#ifdef DEBUG_MODE
int vcs_debug_print_lvl;
#endif

242
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -1,4 +1,4 @@
/*!
/**
* @file vcs_solve_TP.cpp Implementation file that contains the
* main algorithm for finding an equilibrium
*/
@ -34,13 +34,13 @@ namespace VCSnonideal {
static void print_space(int num);
#ifdef DEBUG
#ifdef DEBUG_MODE
//static double minor_alt_calc(int, int, int *, char *);
#else
//static double minor_alt_calc(int, int, int *);
#endif
#ifdef DEBUG
# ifdef DEBUG_MORE
#ifdef DEBUG_MODE
# ifdef DEBUG_NOT
static void prneav(void);
static int prnfm(void);
# endif
@ -49,7 +49,7 @@ static int prnfm(void);
/*****************************************************************************/
/*****************************************************************************/
#ifdef DEBUG
#ifdef DEBUG_MODE
void VCS_SOLVE::checkDelta1(double * const dsLocal,
double * const delTPhMoles, int kspec) {
std::vector<double> dchange(NPhase, 0.0);
@ -172,7 +172,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
vcs_VolPhase *Vphase;
double *sc_irxn = NULL; /* Stoichiometric coefficients for cur rxn */
double *dnPhase_irxn;
#ifdef DEBUG
#ifdef DEBUG_MODE
char ANOTE[128];
/*
* Set the debug print lvl to the same as the print lvl.
@ -359,7 +359,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
spStatus[irxn] = vcs_species_type(kspec);
if (spStatus[irxn] == VCS_SPECIES_MINOR) {
spStatus[irxn] = VCS_SPECIES_MAJOR;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Minor species changed to major: ");
plogf("%-12s\n", SpName[kspec].c_str());
@ -373,7 +373,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
im = (m_numRxnMinorZeroed == m_numRxnRdc);
lec = FALSE;
if (! vcs_elabcheck(0)) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Element Abundance check failed\n");
}
@ -381,7 +381,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
vcs_elcorr(VCS_DATA_PTR(sm), VCS_DATA_PTR(wx));
vcs_dfe(VCS_DATA_PTR(soln), 0, 0, 0, m_numSpeciesRdc);
}
#ifdef DEBUG
#ifdef DEBUG_MODE
else {
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Element Abundance check passed\n");
@ -474,7 +474,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/* - we don't need to start over. */
}
} else {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (im) {
plogf(" --- vcs_RxnStepSizes not called because all"
@ -513,7 +513,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
*/
goto L_RETURN_BLOCK;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Main Loop Treatment of each non-component species ");
if (iti == 0) plogf("- Full Calculation:\n");
@ -528,14 +528,14 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
sc_irxn = sc[irxn];
iph = PhaseID[kspec];
Vphase = VPhaseList[iph];
#ifdef DEBUG
#ifdef DEBUG_MODE
ANOTE[0] = '\0';
#endif
/********************************************************************/
/********************** VOLTAGE SPECIES **************************/
/********************************************************************/
if (spStatus[irxn] == VCS_SPECIES_INTERFACIALVOLTAGE) {
#ifdef DEBUG
#ifdef DEBUG_MODE
dx = minor_alt_calc(kspec, irxn, &soldel, ANOTE);
#else
dx = minor_alt_calc(kspec, irxn, &soldel);
@ -548,7 +548,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/********************** ZEROED OUT SPECIES **************************/
/********************************************************************/
bool resurrect = true;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 3) {
plogf(" --- %s currently zeroed (SpStatus=%-2d):",
SpName[kspec].c_str(), spStatus[irxn]);
@ -567,7 +567,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
wt[kspec] = soln[kspec];
ds[kspec] = 0.0;
resurrect = false;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "Species stays zeroed: DG = %11.4E",
dg[irxn]);
if (dg[irxn] < 0.0) {
@ -589,7 +589,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
if (atomComp > 0.0) {
double maxPermissible = gai[j] / atomComp;
if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "Species stays zeroed even though dG neg, because of %s elemAbund",
ElName[j].c_str());
#endif
@ -606,7 +606,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
if (resurrect) {
if (Vphase->Existence == 0) Vphase->Existence = 1;
--m_numRxnMinorZeroed;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Zeroed species changed to major: ");
plogf("%-12s\n", SpName[kspec].c_str());
@ -624,7 +624,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
dx = wt[kspec] - soln[kspec];
}
ds[kspec] = dx;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "Born:IC=-1 to IC=1:DG=%11.4E", dg[irxn]);
#endif
} else {
@ -644,7 +644,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
wt[kspec] = soln[kspec];
ds[kspec] = 0.0;
dx = 0.0;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"minor species not considered");
if (vcs_debug_print_lvl >= 2) {
plogf(" --- "); plogf("%-12s", SpName[kspec].c_str());
@ -669,7 +669,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
* If soldel is true on return, then we branch to the section
* that deletes a species from the current set of active species.
*/
#ifdef DEBUG
#ifdef DEBUG_MODE
dx = minor_alt_calc(kspec, irxn, &soldel, ANOTE);
#else
dx = minor_alt_calc(kspec, irxn, &soldel);
@ -680,7 +680,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/***** DELETE MINOR SPECIES LESS THAN VCS_DELETE_SPECIES_CUTOFF */
/***** MOLE NUMBER */
/*******************************************************************/
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Delete minor species in multispec phase: %-12s\n",
SpName[kspec].c_str());
@ -704,7 +704,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
* Therefore, we will decrement the species counter, here.
*/
--irxn;
#ifdef DEBUG
#ifdef DEBUG_MODE
goto L_MAIN_LOOP_END_NO_PRINT;
#else
goto L_MAIN_LOOP_END;
@ -714,7 +714,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/********************************************************************/
/*********************** MAJOR SPECIES ******************************/
/********************************************************************/
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "Normal Major Calc");
#endif
/*
@ -726,7 +726,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
wt[kspec] = soln[kspec];
ds[kspec] = 0.0;
dx = 0.0;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "major species is converged");
if (vcs_debug_print_lvl >= 2) {
plogf(" --- "); plogf("%-12s", SpName[kspec].c_str());
@ -751,7 +751,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
} else {
dx = 0.0;
ds[kspec] = 0.0;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "dx set to 0, DG flipped sign due to "
"changed initial point");
#endif
@ -767,7 +767,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
* or we restart the entire iteration.
*/
if (wt[kspec] <= 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "initial nonpos moles= %11.3E",
wt[kspec]);
#endif
@ -803,7 +803,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
if (wt[kspec] < 0.005 * TMoles) {
iph = PhaseID[kspec];
if (wt[kspec] < (TPhMoles[iph] * 0.01)) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Major species changed to minor: ");
plogf("%-12s\n", SpName[kspec].c_str());
@ -840,7 +840,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
wt[kspec] = soln[kspec] + dx;
if (wt[kspec] > 0.0) {
ds[kspec] = dx;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,
"zeroing SS phase created a neg component species "
"-> reducing step size instead");
@ -853,7 +853,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
iph = PhaseID[kspec];
Vphase = VPhaseList[iph];
Vphase->Existence = 0;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "zero SS phase: moles went neg");
#endif
/*
@ -896,7 +896,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
for (ll = irxn+1; ll < m_numRxnRdc; ++ll) {
dgl[ll] = dg[ll];
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (spStatus[irxn] >= 0) {
plogf(" --- SS species changed to zeroedss: ");
@ -925,7 +925,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
if (dx != 0.0 && (soln[kspec] > 0.0) &&
(SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) {
double dx_old = dx;
#ifdef DEBUG
#ifdef DEBUG_MODE
dx = vcs_line_search(irxn, dx_old, ANOTE);
#else
dx = vcs_line_search(irxn, dx_old);
@ -943,7 +943,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
* to the reaction delta that we just computed.
* This should keep the amount of material constant.
*/
#ifdef DEBUG
#ifdef DEBUG_MODE
if (ds[kspec] != dx) {
plogf("we have a problem!\n");
exit(-1);
@ -962,16 +962,16 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
DelTPhMoles[iph] += dx * dnPhase_irxn[iph];
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
checkDelta1(VCS_DATA_PTR(ds), VCS_DATA_PTR(DelTPhMoles), kspec+1);
#endif
/*
* Branch point for returning -
*/
#ifndef DEBUG
#ifndef DEBUG_MODE
L_MAIN_LOOP_END: ;
#endif
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
wt[kspec] = soln[kspec] + ds[kspec];
plogf(" --- "); plogf("%-12.12s", SpName[kspec].c_str());
@ -983,7 +983,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
#endif
/**************** END OF MAIN LOOP OVER FORMATION REACTIONS ************/
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
for (k = 0; k < m_numComponents; k++) {
plogf(" --- "); plogf("%-12.12s", SpName[k].c_str());
@ -1007,7 +1007,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
xx = -ds[k] / soln[k];
if (par < xx) {
par = xx;
#ifdef DEBUG
#ifdef DEBUG_MODE
ll = k;
#endif
}
@ -1027,7 +1027,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
if (par <= 1.01 && par > 0.0) {
/* Reduce the size of the step by the multiplicative factor, par */
par *= 0.99;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Reduction in step size due to component ");
plogf("%s", SpName[ll].c_str());
@ -1043,7 +1043,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
} else {
par = 1.0;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
checkDelta1(VCS_DATA_PTR(ds), VCS_DATA_PTR(DelTPhMoles), m_numSpeciesTot);
#endif
@ -1091,13 +1091,13 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
vcs_dfe(VCS_DATA_PTR(wt), 1, 1, 0, m_numSpeciesRdc);
if (printDetails) {
if (iti != 0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" *** vcs_dfe for printout only:");
}
#endif
vcs_dfe(VCS_DATA_PTR(wt), 1, 1, 0, m_numSpeciesRdc);
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" *** vcs_deltag for printout only:");
}
@ -1153,8 +1153,8 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
if (m_VCount->Its > 150) {
plogf(" --- Troublesome solve\n");
}
#ifdef DEBUG
#ifdef DEBUG_MORE
#ifdef DEBUG_MODE
#ifdef DEBUG_NOT
if (vcs_debug_print_lvl >= 3) {
prneav();
}
@ -1181,14 +1181,14 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
if (printDetails && forced) {
if (iti != 0) {
#ifdef DEBUG
#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
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 3) {
plogf(" *** vcs_deltag call for printouts only;");
}
@ -1249,7 +1249,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
*/
++(m_VCount->Its);
++it1;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Increment counter increased, step is accepted: %4d\n",
m_VCount->Its);
@ -1293,7 +1293,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
}
}
if (soldel) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 1) {
plogf(" --- Setting microscopic phase %d to zero\n", iph);
}
@ -1334,14 +1334,14 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/*************************************************************************/
/***************** CHECK FOR ELEMENT ABUNDANCE****************************/
/*************************************************************************/
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Normal element abundance check");
}
#endif
vcs_elab();
if (! vcs_elabcheck(0)) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" - failed -> redoing element abundances.\n");
}
@ -1351,7 +1351,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
vcs_deltag(0, true);
uptodate_minors = TRUE;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
else {
if (vcs_debug_print_lvl >= 2) {
plogf(" - passed\n");
@ -1386,7 +1386,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
for (j = m_numComponents - 1; j >= 0; j--) {
if (soln[l] > soln[j]) {
if (sc[i][j] != 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", SpName[l].c_str());
plogf(" is larger than comp %s", SpName[j].c_str());
@ -1399,12 +1399,12 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
} else {
break;
}
#ifdef DEBUG_HKM
#ifdef DEBUG_NOT
if (spStatus[i] == VCS_SPECIES_ZEROEDMS) {
if (soln[j] == 0.0) {
if (sc[i][j] != 0.0) {
if (dg[i] < 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", SpName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", SpName[j].c_str());
@ -1426,7 +1426,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
for (j = 0; j < m_numComponents; ++j) {
if (soln[l] > soln[j]) {
if (sc[i][j] != 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because ");
plogf("%s", SpName[l].c_str());
@ -1439,12 +1439,12 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
goto L_COMPONENT_CALC;
}
}
#ifdef DEBUG_HKM
#ifdef DEBUG_NOT
if (spStatus[i] == VCS_SPECIES_ZEROEDMS) {
if (soln[j] == 0.0) {
if (sc[i][j] != 0.0) {
if (dg[i] < 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", SpName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", SpName[j].c_str());
@ -1461,7 +1461,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
}
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Check for an optimum basis passed\n");
}
@ -1474,7 +1474,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
* Go right to the check equilibrium section
*/
if (iti == 0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Reevaluate major-minor status of noncomponents:\n");
}
@ -1485,7 +1485,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
int speciesType = vcs_species_type(kspec);
if (speciesType < VCS_SPECIES_MINOR) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (spStatus[irxn] >= VCS_SPECIES_MINOR) {
plogf(" --- major/minor species is now zeroed out: %s\n",
@ -1495,7 +1495,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
#endif
++m_numRxnMinorZeroed;
} else if (speciesType == VCS_SPECIES_MINOR) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (spStatus[irxn] != VCS_SPECIES_MINOR) {
if (spStatus[irxn] == VCS_SPECIES_MAJOR) {
@ -1513,7 +1513,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
++m_numRxnMinorZeroed;
} else if (speciesType == VCS_SPECIES_MAJOR) {
if (spStatus[irxn] != VCS_SPECIES_MAJOR) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (spStatus[irxn] == VCS_SPECIES_MINOR) {
plogf(" --- Noncomponent turned from minor to major: ");
@ -1548,7 +1548,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/*************************************************************************/
L_EQUILIB_CHECK: ;
if (! im) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Equilibrium check for major species: ");
}
@ -1563,7 +1563,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
*/
goto L_RETURN_BLOCK;
} else {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("%s failed\n", SpName[ir[irxn]].c_str());
}
@ -1581,13 +1581,13 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
}
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" MAJOR SPECIES CONVERGENCE achieved\n");
}
#endif
}
#ifdef DEBUG
#ifdef DEBUG_MODE
else {
if (vcs_debug_print_lvl >= 2) {
plogf(" MAJOR SPECIES CONVERGENCE achieved "
@ -1613,7 +1613,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
vcs_deltag(1, false);
uptodate_minors = TRUE;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Equilibrium check for minor species: ");
}
@ -1628,7 +1628,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
*/
goto L_RETURN_BLOCK;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf("%s failed\n", SpName[ir[irxn]].c_str());
}
@ -1641,7 +1641,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
goto L_MAINLOOP_ALL_SPECIES;
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" CONVERGENCE achieved\n");
}
@ -1659,7 +1659,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/* LEC is only true when we are near the end game */
if (lec) {
if (!giveUpOnElemAbund) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Check the Full Element Abundances: ");
}
@ -1670,7 +1670,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
* the element abundances, and then go do a major step
*/
if (! vcs_elabcheck(1) ) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (! vcs_elabcheck(0)) {
plogf(" failed\n");
@ -1682,7 +1682,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
// delete?
goto L_ELEM_ABUND_CHECK;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" passed\n");
}
@ -1762,7 +1762,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/*
* Probably an unrecoverable range error
*/
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- vcs_solve_tp: RANGE SPACE ERROR ENCOUNTERED\n");
plogf(" --- vcs_solve_tp: - Giving up on NE Element Abundance satisfaction \n");
@ -1912,7 +1912,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
/*****************************************************************************/
double VCS_SOLVE::minor_alt_calc(int kspec, int irxn, int *do_delete
#ifdef DEBUG
#ifdef DEBUG_MODE
, char *ANOTE
#endif
)
@ -1973,7 +1973,7 @@ double VCS_SOLVE::minor_alt_calc(int kspec, int irxn, int *do_delete
if (dg_irxn < -20.) {
dg_irxn = -20.;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"minor species alternative calc");
#endif
if (dg_irxn >= 82.0) {
@ -2049,7 +2049,7 @@ double VCS_SOLVE::minor_alt_calc(int kspec, int irxn, int *do_delete
* HKM -> Need to check the sign
*/
dx = dg[irxn]/ Faraday_dim;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"voltage species alternative calc");
#endif
}
@ -2279,7 +2279,7 @@ void VCS_SOLVE::vcs_reinsert_deleted(int kspec) {
int i, k, irxn = kspec - m_numComponents;
int *phaseID = VCS_DATA_PTR(PhaseID);
double dx;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Add back a deleted species: %-12s\n", SpName[kspec].c_str());
}
@ -2359,7 +2359,7 @@ void VCS_SOLVE::delete_multiphase(int iph) {
* set the phase existence flag to dead
*/
Vphase->Existence = 0;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- delete_multiphase %d, %s\n", iph, Vphase->PhaseName.c_str());
}
@ -2427,7 +2427,7 @@ void VCS_SOLVE::delete_multiphase(int iph) {
++(m_numRxnRdc);
++(m_numSpeciesRdc);
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Make %s", SpName[kspec].c_str());
plogf(" an active but zeroed species because its phase "
@ -2461,7 +2461,7 @@ int VCS_SOLVE::recheck_deleted(void)
{
int iph, kspec, irxn, npb;
double *xtcutoff = VCS_DATA_PTR(TmpPhase);
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Start rechecking deleted species in multispec phases\n");
}
@ -2639,7 +2639,7 @@ int VCS_SOLVE::force(int iti)
return FALSE;
}
#endif
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE: End Slope = %g\n", s2);
}
@ -2654,7 +2654,7 @@ int VCS_SOLVE::force(int iti)
}
#ifdef DEBUG_NOT
if (s1 >= 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced no adjustments,");
plogf(" failed s1 test -PROBLEM!!\n");
@ -2663,7 +2663,7 @@ int VCS_SOLVE::force(int iti)
return FALSE;
}
#endif
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE: Beginning Slope = %g\n", s1);
}
@ -2676,14 +2676,14 @@ int VCS_SOLVE::force(int iti)
al = s1 / (s1 - s2);
}
if (al >= 0.95 || al < 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced no adjustments (al = %g)\n", al);
}
#endif
return FALSE;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced a damping factor = %g\n", al);
}
@ -2700,7 +2700,7 @@ int VCS_SOLVE::force(int iti)
}
vcs_updateVP(0);
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE adjusted the mole "
"numbers, AL = %10.3f\n", al);
@ -2746,7 +2746,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
double s, xx, dss;
vcs_VolPhase *Vphase = 0;
double *dnPhase_irxn;
#ifdef DEBUG
#ifdef DEBUG_MODE
char ANOTE[128];
if (vcs_debug_print_lvl >= 2) {
plogf(" "); for (j = 0; j < 82; j++) plogf("-"); plogf("\n");
@ -2768,7 +2768,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
************************************************************************/
for (irxn = 0; irxn < m_numRxnRdc; ++irxn) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"Normal Calc");
#endif
@ -2797,13 +2797,13 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
double trphmoles = tphmoles / TMoles;
if (trphmoles > VCS_DELETE_PHASE_CUTOFF) {
ds[kspec] = TMoles * VCS_SMALL_MULTIPHASE_SPECIES;
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,
"MultSpec: small species born again DG = %11.3E",
dg[irxn]);
#endif
} else {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "MultSpec: phase come alive DG = %11.3E", dg[irxn]);
#endif
Vphase = VPhaseList[iph];
@ -2812,7 +2812,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
}
--(m_numRxnMinorZeroed);
} else {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "MultSpec: still dead DG = %11.3E", dg[irxn]);
#endif
ds[kspec] = 0.0;
@ -2829,7 +2829,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
* in this mode.
*/
if (fabs(dg[irxn]) <= tolmaj2) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"Skipped: superconverged DG = %11.3E", dg[irxn]);
if (vcs_debug_print_lvl >= 2) {
plogf(" --- %-12.12s", SpName[kspec].c_str());
@ -2844,7 +2844,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
* their values are to be decreasing anyway.
*/
if ((spStatus[irxn] != VCS_SPECIES_MAJOR) && (dg[irxn] >= 0.0)) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE,"Skipped: IC = %3d and DG >0: %11.3E",
spStatus[irxn], dg[irxn]);
if (vcs_debug_print_lvl >= 2) {
@ -2886,7 +2886,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
if (UseActCoeffJac) {
double s_old = s;
s = vcs_Hessian_diag_adj(irxn, s_old);
#ifdef DEBUG
#ifdef DEBUG_MODE
if (s_old != s) {
sprintf(ANOTE, "Normal calc: diag adjusted from %g "
"to %g due to act coeff", s_old, s);
@ -2905,14 +2905,14 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
double negChangeComp = - stoicC * ds[kspec];
if (negChangeComp > soln[j]) {
if (soln[j] > 0.0) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "Delta damped from %g "
"to %g due to component %d (%10s) going neg", ds[kspec],
-soln[j]/stoicC, j, SpName[j].c_str());
#endif
ds[kspec] = - soln[j] / stoicC;
} else {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "Delta damped from %g "
"to %g due to component %d (%10s) zero", ds[kspec],
-soln[j]/stoicC, j, SpName[j].c_str());
@ -2924,7 +2924,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
}
// Implement a damping term that limits ds to the size of the mole number
if (-ds[kspec] > soln[kspec]) {
#ifdef DEBUG
#ifdef DEBUG_MODE
sprintf(ANOTE, "Delta damped from %g "
"to %g due to %s going negative", ds[kspec],
-soln[kspec], SpName[kspec].c_str());
@ -2990,7 +2990,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
Vphase = VPhaseList[iph];
Vphase->Existence = 0;
TPhMoles[iph] = 0.0;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- vcs_RxnStepSizes Special section to delete %s\n",
SpName[k].c_str());
@ -3008,7 +3008,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
}
}
} /* End of regular processing */
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- %-12.12s", SpName[kspec].c_str());
plogf(" %12.4E %12.4E %12.4E | %s\n",
@ -3017,7 +3017,7 @@ int VCS_SOLVE::vcs_RxnStepSizes() {
#endif
} /* End of loop over SpeciesUnknownType */
} /* End of loop over non-component stoichiometric formation reactions */
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" "); vcs_print_line("-", 82);
}
@ -3063,7 +3063,7 @@ void VCS_SOLVE::vcs_deltag(int l, bool doDeleted) {
irxnl = m_numRxnTot;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Subroutine vcs_deltag called for ");
if (l < 0) {
@ -3277,7 +3277,7 @@ int VCS_SOLVE::vcs_basopt(int ifirst, double aw[], double sa[], double sm[],
int jlose = -1;
double *dptr, *scrxn_ptr;
double tsecond = vcs_second();
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" "); for(i=0; i<77; i++) plogf("-"); plogf("\n");
plogf(" --- Subroutine BASOPT called to ");
@ -3465,7 +3465,7 @@ int VCS_SOLVE::vcs_basopt(int ifirst, double aw[], double sa[], double sm[],
for (i = 0; i < m_numSpeciesTot; ++i) {
ir[i] = ncTrial + i;
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Total number of components found = %3d (ne = %d)\n ",
ncTrial, m_numElemConstraints);
@ -3531,7 +3531,7 @@ int VCS_SOLVE::vcs_basopt(int ifirst, double aw[], double sa[], double sm[],
/* **** REARRANGE THE DATA ****************** */
/* ****************************************** */
if (jr != k) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- %-12.12s", (SpName[k]).c_str());
plogf("(%9.2g) replaces %-12.12s", soln[k], SpName[jr].c_str());
@ -3541,7 +3541,7 @@ int VCS_SOLVE::vcs_basopt(int ifirst, double aw[], double sa[], double sm[],
vcs_switch_pos(FALSE, jr, k);
vcsUtil_dsw(aw, jr, k);
}
#ifdef DEBUG
#ifdef DEBUG_MODE
else {
if (vcs_debug_print_lvl >= 2) {
plogf(" --- %-12.12s", SpName[k].c_str());
@ -3682,7 +3682,7 @@ int VCS_SOLVE::vcs_basopt(int ifirst, double aw[], double sa[], double sm[],
}
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Components:");
for (j = 0; j < ncTrial; j++) {
@ -3805,7 +3805,7 @@ int VCS_SOLVE::vcs_species_type(int kspec)
double negChangeComp = - stoicC;
if (negChangeComp > 0.0) {
if (soln[j] < 1.0E-60) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- %s would have popped back into existance but"
" needed component %s is zero\n",
@ -3829,7 +3829,7 @@ int VCS_SOLVE::vcs_species_type(int kspec)
if (atomComp > 0.0) {
double maxPermissible = gai[j] / atomComp;
if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- %s would have popped back into existance but"
" needed element %s is zero\n",
@ -3948,7 +3948,7 @@ void VCS_SOLVE::vcs_chemPotPhase(int iph, const double *const molNum,
int nkk = Vphase->NVolSpecies;
int k, kspec;
#ifdef DEBUG
#ifdef DEBUG_MODE
//if (vcs_debug_print_lvl >= 2) {
// plogf(" --- Subroutine vcs_chemPotPhase called for phase %d\n",
// iph);
@ -3980,7 +3980,7 @@ void VCS_SOLVE::vcs_chemPotPhase(int iph, const double *const molNum,
}
}
if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (molNum[kspec] != phi) {
plogf("We have an inconsistency!\n");
exit(-1);
@ -4107,7 +4107,7 @@ void VCS_SOLVE::vcs_dfe(double *z, int kk, int ll, int lbot, int ltop)
vcs_VolPhase *Vphase;
VCS_SPECIES_THERMO *st_ptr;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
if (ll == 0) {
if (lbot != 0) {
@ -4146,7 +4146,7 @@ void VCS_SOLVE::vcs_dfe(double *z, int kk, int ll, int lbot, int ltop)
tlogMoles[iph] += z[kspec];
}
}
#ifdef DEBUG
#ifdef DEBUG_MODE
for (iph = 0; iph < NPhase; iph++) {
if (! vcs_doubleEqual(tlogMoles[iph], tPhMoles_ptr[iph])) {
plogf("phase Moles may be off, iph = %d, %20.14g %20.14g \n",
@ -4202,7 +4202,7 @@ void VCS_SOLVE::vcs_dfe(double *z, int kk, int ll, int lbot, int ltop)
for (kspec = l1; kspec < l2; ++kspec) {
iphase = PhaseID[kspec];
if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (z[kspec] != phasePhi[iphase]) {
plogf("We have an inconsistency!\n");
exit(-1);
@ -4244,7 +4244,7 @@ void VCS_SOLVE::vcs_dfe(double *z, int kk, int ll, int lbot, int ltop)
kspec = ir[irxn];
iphase = PhaseID[kspec];
if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (z[kspec] != phasePhi[iphase]) {
plogf("We have an inconsistency!\n");
exit(-1);
@ -4287,7 +4287,7 @@ void VCS_SOLVE::vcs_dfe(double *z, int kk, int ll, int lbot, int ltop)
kspec = ir[irxn];
iphase = PhaseID[kspec];
if (SpeciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
#ifdef DEBUG
#ifdef DEBUG_MODE
if (z[kspec] != phasePhi[iphase]) {
plogf("We have an inconsistency!\n");
exit(-1);
@ -4478,7 +4478,7 @@ void vcsUtil_stsw(std::vector<std::string> & vstr, int i1, int i2)
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
#ifdef DEBUG
#ifdef DEBUG_MODE
void VCS_SOLVE::prneav(void)
@ -4672,7 +4672,7 @@ void VCS_SOLVE::vcs_switch_pos(int ifunc, int k1, int k2)
vcs_VolPhase *pv1, *pv2;
VCS_SPECIES_THERMO *st_tmp;
if (k1 == k2) return;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (k1 < 0 || k1 > (m_numSpeciesTot - 1) ||
k2 < 0 || k2 > (m_numSpeciesTot - 1) ) {
plogf("vcs_switch_pos: ifunc = 0: inappropriate args: %d %d\n",
@ -4687,7 +4687,7 @@ void VCS_SOLVE::vcs_switch_pos(int ifunc, int k1, int k2)
kp1 = indPhSp[k1];
kp2 = indPhSp[k2];
#ifdef DEBUG
#ifdef DEBUG_MODE
if (pv1->IndSpecies[kp1] != k1) {
plogf("Indexing error in program\n");
exit(-1);
@ -4740,7 +4740,7 @@ void VCS_SOLVE::vcs_switch_pos(int ifunc, int k1, int k2)
*/
i1 = k1 - m_numComponents;
i2 = k2 - m_numComponents;
#ifdef DEBUG
#ifdef DEBUG_MODE
if (i1 < 0 || i1 > (m_numRxnTot - 1) ||
i2 < 0 || i2 > (m_numRxnTot - 1) ) {
plogf("switch_pos: ifunc = 1: inappropriate noncomp values: %d %d\n",
@ -4795,7 +4795,7 @@ void VCS_SOLVE::vcs_deltag_Phase(int iphase, bool doDeleted) {
if (doDeleted) irxnl = m_numRxnTot;
vcs_VolPhase *vPhase = VPhaseList[iphase];
#ifdef DEBUG
#ifdef DEBUG_MODE
if (vcs_debug_print_lvl >= 2) {
plogf(" --- Subroutine vcs_deltag_Phase called for phase %d\n",
iphase);
@ -4807,7 +4807,7 @@ void VCS_SOLVE::vcs_deltag_Phase(int iphase, bool doDeleted) {
*/
if (vPhase->SingleSpecies) {
kspec = vPhase->IndSpecies[0];
#ifdef DEBUG
#ifdef DEBUG_MODE
if (iphase != PhaseID[kspec]) {
plogf("vcs_deltag_Phase index error\n");
exit(-1);
@ -4938,7 +4938,7 @@ double VCS_SOLVE::vcs_birthGuess(int kspec) {
/*
* Logic to handle species in multiple species phases
*/
#ifdef DEBUG
#ifdef DEBUG_MODE
char ANOTE[32];
double dxm = minor_alt_calc(kspec, irxn, &soldel, ANOTE);
#else

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

@ -291,7 +291,7 @@ VolStar_calc(int kglob, double TKelvin, double pres)
*/
double VCS_SPECIES_THERMO::G0_R_calc(int kglob, double TKelvin)
{
#ifdef DEBUG
#ifdef DEBUG_MODE
char yo[] = "VS_SPECIES_THERMO::G0_R_calc ";
#endif
double fe, H, S;
@ -323,7 +323,7 @@ double VCS_SPECIES_THERMO::G0_R_calc(int kglob, double TKelvin)
fe = vcs_G0_NASA(TKelvin, (VCS_NASA_POLY *) SS0_Params);
break;
default:
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("%sERROR: unknown model\n", yo);
#endif
exit(-1);
@ -355,7 +355,7 @@ double VCS_SPECIES_THERMO::G0_R_calc(int kglob, double TKelvin)
*/
double VCS_SPECIES_THERMO::eval_ac(int kglob)
{
#ifdef DEBUG
#ifdef DEBUG_MODE
char yo[] = "VCS_SPECIES_THERMO::eval_ac ";
#endif
double ac;
@ -388,7 +388,7 @@ double VCS_SPECIES_THERMO::eval_ac(int kglob)
plogf("Not implemented Yet\n");
exit(-1);
default:
#ifdef DEBUG
#ifdef DEBUG_MODE
plogf("%sERROR: unknown model\n", yo);
#endif
exit(-1);