1038 lines
34 KiB
C++
1038 lines
34 KiB
C++
/*
|
|
* @file: solveSP.cpp Implicit solver for nonlinear problems
|
|
*/
|
|
/*
|
|
* $Id$
|
|
*/
|
|
/*
|
|
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
|
* retains certain rights in this software.
|
|
* See file License.txt for licensing information.
|
|
*/
|
|
|
|
#include "cantera/numerics/solveProb.h"
|
|
#include "cantera/base/clockWC.h"
|
|
#include "cantera/numerics/ctlapack.h"
|
|
|
|
/* Standard include files */
|
|
|
|
#include <cstdio>
|
|
#include <cstdlib>
|
|
#include <cmath>
|
|
|
|
#include <vector>
|
|
|
|
using namespace std;
|
|
namespace Cantera
|
|
{
|
|
|
|
/***************************************************************************
|
|
* STATIC ROUTINES DEFINED IN THIS FILE
|
|
***************************************************************************/
|
|
|
|
static doublereal calcWeightedNorm(const doublereal [], const doublereal dx[], size_t);
|
|
|
|
/***************************************************************************
|
|
* LAPACK PROTOTYPES
|
|
***************************************************************************/
|
|
|
|
/*****************************************************************************
|
|
* PROTOTYPES and PREPROC DIRECTIVES FOR MISC. ROUTINES
|
|
*****************************************************************************/
|
|
|
|
#ifndef MAX
|
|
# define MAX(x,y) (( (x) > (y) ) ? (x) : (y)) /* max function */
|
|
#endif
|
|
|
|
#ifndef MIN
|
|
# define MIN(x,y) (( (x) < (y) ) ? (x) : (y)) /* min function */
|
|
#endif
|
|
|
|
|
|
/***************************************************************************
|
|
* solveSP Class Definitinos
|
|
***************************************************************************/
|
|
//================================================================================================
|
|
// Main constructor
|
|
solveProb::solveProb(ResidEval* resid) :
|
|
m_residFunc(resid),
|
|
m_neq(0),
|
|
m_atol(0),
|
|
m_rtol(1.0E-4),
|
|
m_maxstep(1000),
|
|
m_ioflag(0)
|
|
{
|
|
m_neq = m_residFunc->nEquations();
|
|
|
|
// Dimension solution vector
|
|
size_t dim1 = MAX(1, m_neq);
|
|
|
|
m_atol.resize(dim1, 1.0E-9);
|
|
m_netProductionRatesSave.resize(dim1, 0.0);
|
|
m_numEqn1.resize(dim1, 0.0);
|
|
m_numEqn2.resize(dim1, 0.0);
|
|
m_CSolnSave.resize(dim1, 0.0);
|
|
m_CSolnSP.resize(dim1, 0.0);
|
|
m_CSolnSPInit.resize(dim1, 0.0);
|
|
m_CSolnSPOld.resize(dim1, 0.0);
|
|
m_wtResid.resize(dim1, 0.0);
|
|
m_wtSpecies.resize(dim1, 0.0);
|
|
m_resid.resize(dim1, 0.0);
|
|
m_ipiv.resize(dim1, 0);
|
|
m_topBounds.resize(dim1, 1.0);
|
|
m_botBounds.resize(dim1, 0.0);
|
|
|
|
m_Jac.resize(dim1, dim1, 0.0);
|
|
m_JacCol.resize(dim1, 0);
|
|
for (size_t k = 0; k < dim1; k++) {
|
|
m_JacCol[k] = m_Jac.ptrColumn(k);
|
|
}
|
|
|
|
}
|
|
//================================================================================================
|
|
// Empty destructor
|
|
solveProb::~solveProb()
|
|
{
|
|
}
|
|
//================================================================================================
|
|
/*
|
|
* The following calculation is a Newton's method to
|
|
* get the surface fractions of the surface and bulk species by
|
|
* requiring that the
|
|
* surface species production rate = 0 and that the bulk fractions are
|
|
* proportional to their production rates.
|
|
*/
|
|
int solveProb::solve(int ifunc, doublereal time_scale,
|
|
doublereal reltol)
|
|
{
|
|
doublereal EXTRA_ACCURACY = 0.001;
|
|
if (ifunc == SOLVEPROB_JACOBIAN) {
|
|
EXTRA_ACCURACY *= 0.001;
|
|
}
|
|
int info = 0;
|
|
size_t label_t = npos; /* Species IDs for time control */
|
|
int label_d; /* Species IDs for damping control */
|
|
size_t label_t_old = npos;
|
|
doublereal label_factor = 1.0;
|
|
int iter=0; // iteration number on numlinear solver
|
|
int iter_max=1000; // maximum number of nonlinear iterations
|
|
int nrhs=1;
|
|
doublereal deltaT = 1.0E-10; // Delta time step
|
|
doublereal damp=1.0, tmp;
|
|
// Weighted L2 norm of the residual. Currently, this is only
|
|
// used for IO purposes. It doesn't control convergence.
|
|
// Therefore, it is turned off when DEBUG_SOLVEPROB isn't defined.
|
|
doublereal resid_norm;
|
|
doublereal inv_t = 0.0;
|
|
doublereal t_real = 0.0, update_norm = 1.0E6;
|
|
|
|
bool do_time = false, not_converged = true;
|
|
|
|
#ifdef DEBUG_SOLVEPROB
|
|
#ifdef DEBUG_SOLVEPROB_TIME
|
|
doublereal t1;
|
|
#endif
|
|
#else
|
|
if (m_ioflag > 1) {
|
|
m_ioflag = 1;
|
|
}
|
|
#endif
|
|
|
|
#ifdef DEBUG_SOLVEPROB
|
|
#ifdef DEBUG_SOLVEPROB_TIME
|
|
Cantera::clockWC wc;
|
|
if (m_ioflag) {
|
|
t1 = wc.secondsWC();
|
|
}
|
|
#endif
|
|
#endif
|
|
|
|
/*
|
|
* Set the initial value of the do_time parameter
|
|
*/
|
|
if (ifunc == SOLVEPROB_INITIALIZE || ifunc == SOLVEPROB_TRANSIENT) {
|
|
do_time = true;
|
|
}
|
|
|
|
/*
|
|
* upload the initial conditions
|
|
*/
|
|
m_residFunc->getInitialConditions(t_real, DATA_PTR(m_CSolnSP), DATA_PTR(m_numEqn1));
|
|
|
|
/*
|
|
* Store the initial guess in the soln vector,
|
|
* CSolnSP, and in an separate vector CSolnSPInit.
|
|
*/
|
|
std::copy(m_CSolnSP.begin(), m_CSolnSP.end(), m_CSolnSPInit.begin());
|
|
|
|
|
|
|
|
if (m_ioflag) {
|
|
print_header(m_ioflag, ifunc, time_scale, reltol,
|
|
DATA_PTR(m_netProductionRatesSave));
|
|
}
|
|
|
|
/*
|
|
* Quick return when there isn't a surface problem to solve
|
|
*/
|
|
if (m_neq == 0) {
|
|
not_converged = false;
|
|
update_norm = 0.0;
|
|
}
|
|
|
|
/* ------------------------------------------------------------------
|
|
* Start of Newton's method
|
|
* ------------------------------------------------------------------
|
|
*/
|
|
while (not_converged && iter < iter_max) {
|
|
iter++;
|
|
/*
|
|
* Store previous iteration's solution in the old solution vector
|
|
*/
|
|
std::copy(m_CSolnSP.begin(), m_CSolnSP.end(), m_CSolnSPOld.begin());
|
|
|
|
/*
|
|
* Evaluate the largest surface species for each surface phase every
|
|
* 5 iterations.
|
|
*/
|
|
// if (iter%5 == 4) {
|
|
// evalSurfLarge(DATA_PTR(m_CSolnSP));
|
|
// }
|
|
|
|
/*
|
|
* Calculate the value of the time step
|
|
* - heuristics to stop large oscillations in deltaT
|
|
*/
|
|
if (do_time) {
|
|
/* don't hurry increase in time step at the same time as damping */
|
|
if (damp < 1.0) {
|
|
label_factor = 1.0;
|
|
}
|
|
tmp = calc_t(DATA_PTR(m_netProductionRatesSave), DATA_PTR(m_CSolnSP),
|
|
&label_t, &label_t_old, &label_factor, m_ioflag);
|
|
if (iter < 10) {
|
|
inv_t = tmp;
|
|
} else if (tmp > 2.0*inv_t) {
|
|
inv_t = 2.0*inv_t;
|
|
} else {
|
|
inv_t = tmp;
|
|
}
|
|
|
|
/*
|
|
* Check end condition
|
|
*/
|
|
|
|
if (ifunc == SOLVEPROB_TRANSIENT) {
|
|
tmp = t_real + 1.0/inv_t;
|
|
if (tmp > time_scale) {
|
|
inv_t = 1.0/(time_scale - t_real);
|
|
}
|
|
}
|
|
} else {
|
|
/* make steady state calc a step of 1 million seconds to
|
|
prevent singular jacobians for some pathological cases */
|
|
inv_t = 1.0e-6;
|
|
}
|
|
deltaT = 1.0/inv_t;
|
|
|
|
/*
|
|
* Call the routine to numerically evaluation the jacobian
|
|
* and residual for the current iteration.
|
|
*/
|
|
resjac_eval(m_JacCol, DATA_PTR(m_resid), DATA_PTR(m_CSolnSP),
|
|
DATA_PTR(m_CSolnSPOld), do_time, deltaT);
|
|
|
|
/*
|
|
* Calculate the weights. Make sure the calculation is carried
|
|
* out on the first iteration.
|
|
*/
|
|
if (iter%4 == 1) {
|
|
calcWeights(DATA_PTR(m_wtSpecies), DATA_PTR(m_wtResid),
|
|
DATA_PTR(m_CSolnSP));
|
|
}
|
|
|
|
/*
|
|
* Find the weighted norm of the residual
|
|
*/
|
|
resid_norm = calcWeightedNorm(DATA_PTR(m_wtResid), DATA_PTR(m_resid), m_neq);
|
|
|
|
#ifdef DEBUG_SOLVEPROB
|
|
if (m_ioflag > 1) {
|
|
printIterationHeader(m_ioflag, damp, inv_t, t_real, iter, do_time);
|
|
/*
|
|
* Print out the residual and jacobian
|
|
*/
|
|
printResJac(m_ioflag, m_neq, m_Jac, DATA_PTR(m_resid),
|
|
DATA_PTR(m_wtResid), resid_norm);
|
|
}
|
|
#endif
|
|
|
|
/*
|
|
* Solve Linear system (with LAPACK). The solution is in resid[]
|
|
*/
|
|
|
|
ct_dgetrf(m_neq, m_neq, m_JacCol[0], m_neq, DATA_PTR(m_ipiv), info);
|
|
if (info==0) {
|
|
ct_dgetrs(ctlapack::NoTranspose, m_neq, nrhs, m_JacCol[0],
|
|
m_neq, DATA_PTR(m_ipiv), DATA_PTR(m_resid), m_neq,
|
|
info);
|
|
}
|
|
/*
|
|
* Force convergence if residual is small to avoid
|
|
* "nan" results from the linear solve.
|
|
*/
|
|
else {
|
|
if (m_ioflag) {
|
|
printf("solveSurfSS: Zero pivot, assuming converged: %g (%d)\n",
|
|
resid_norm, info);
|
|
}
|
|
for (size_t jcol = 0; jcol < m_neq; jcol++) {
|
|
m_resid[jcol] = 0.0;
|
|
}
|
|
|
|
/* print out some helpful info */
|
|
if (m_ioflag > 1) {
|
|
printf("-----\n");
|
|
printf("solveSurfProb: iter %d t_real %g delta_t %g\n\n",
|
|
iter,t_real, 1.0/inv_t);
|
|
printf("solveSurfProb: init guess, current concentration,"
|
|
"and prod rate:\n");
|
|
|
|
printf("-----\n");
|
|
}
|
|
if (do_time) {
|
|
t_real += time_scale;
|
|
}
|
|
#ifdef DEBUG_SOLVEPROB
|
|
if (m_ioflag) {
|
|
printf("\nResidual is small, forcing convergence!\n");
|
|
}
|
|
#endif
|
|
}
|
|
|
|
/*
|
|
* Calculate the Damping factor needed to keep all unknowns
|
|
* between 0 and 1, and not allow too large a change (factor of 2)
|
|
* in any unknown.
|
|
*/
|
|
|
|
|
|
damp = calc_damping(DATA_PTR(m_CSolnSP), DATA_PTR(m_resid), m_neq, &label_d);
|
|
|
|
|
|
/*
|
|
* Calculate the weighted norm of the update vector
|
|
* Here, resid is the delta of the solution, in concentration
|
|
* units.
|
|
*/
|
|
update_norm = calcWeightedNorm(DATA_PTR(m_wtSpecies),
|
|
DATA_PTR(m_resid), m_neq);
|
|
/*
|
|
* Update the solution vector and real time
|
|
* Crop the concentrations to zero.
|
|
*/
|
|
for (size_t irow = 0; irow < m_neq; irow++) {
|
|
m_CSolnSP[irow] -= damp * m_resid[irow];
|
|
}
|
|
|
|
|
|
if (do_time) {
|
|
t_real += damp/inv_t;
|
|
}
|
|
|
|
if (m_ioflag) {
|
|
printIteration(m_ioflag, damp, label_d, label_t, inv_t, t_real, iter,
|
|
update_norm, resid_norm,
|
|
DATA_PTR(m_netProductionRatesSave),
|
|
DATA_PTR(m_CSolnSP), DATA_PTR(m_resid),
|
|
DATA_PTR(m_wtSpecies), m_neq, do_time);
|
|
}
|
|
|
|
if (ifunc == SOLVEPROB_TRANSIENT) {
|
|
not_converged = (t_real < time_scale);
|
|
} else {
|
|
if (do_time) {
|
|
if (t_real > time_scale ||
|
|
(resid_norm < 1.0e-7 &&
|
|
update_norm*time_scale/t_real < EXTRA_ACCURACY)) {
|
|
do_time = false;
|
|
#ifdef DEBUG_SOLVEPROB
|
|
if (m_ioflag > 1) {
|
|
printf("\t\tSwitching to steady solve.\n");
|
|
}
|
|
#endif
|
|
}
|
|
} else {
|
|
not_converged = ((update_norm > EXTRA_ACCURACY) ||
|
|
(resid_norm > EXTRA_ACCURACY));
|
|
}
|
|
}
|
|
} /* End of Newton's Method while statement */
|
|
|
|
/*
|
|
* End Newton's method. If not converged, print error message and
|
|
* recalculate sdot's at equal site fractions.
|
|
*/
|
|
if (not_converged) {
|
|
if (m_ioflag) {
|
|
printf("#$#$#$# Error in solveProb $#$#$#$ \n");
|
|
printf("Newton iter on surface species did not converge, "
|
|
"update_norm = %e \n", update_norm);
|
|
printf("Continuing anyway\n");
|
|
}
|
|
}
|
|
#ifdef DEBUG_SOLVEPROB
|
|
#ifdef DEBUG_SOLVEPROB_TIME
|
|
if (m_ioflag) {
|
|
printf("\nEnd of solve, time used: %e\n", wc.secondsWC()-t1);
|
|
}
|
|
#endif
|
|
#endif
|
|
|
|
/*
|
|
* Decide on what to return in the solution vector
|
|
* - right now, will always return the last solution
|
|
* no matter how bad
|
|
*/
|
|
if (m_ioflag) {
|
|
fun_eval(DATA_PTR(m_resid), DATA_PTR(m_CSolnSP), DATA_PTR(m_CSolnSPOld),
|
|
false, deltaT);
|
|
resid_norm = calcWeightedNorm(DATA_PTR(m_wtResid),
|
|
DATA_PTR(m_resid), m_neq);
|
|
printFinal(m_ioflag, damp, label_d, label_t, inv_t, t_real, iter,
|
|
update_norm, resid_norm, DATA_PTR(m_netProductionRatesSave),
|
|
DATA_PTR(m_CSolnSP), DATA_PTR(m_resid),
|
|
DATA_PTR(m_wtSpecies),
|
|
DATA_PTR(m_wtResid), m_neq, do_time);
|
|
}
|
|
|
|
/*
|
|
* Return with the appropriate flag
|
|
*/
|
|
if (update_norm > 1.0) {
|
|
return -1;
|
|
}
|
|
return 0;
|
|
}
|
|
//================================================================================================
|
|
/*
|
|
* Update the surface states of the surface phases.
|
|
*/
|
|
void solveProb::reportState(doublereal* const CSolnSP) const
|
|
{
|
|
std::copy(m_CSolnSP.begin(), m_CSolnSP.end(), CSolnSP);
|
|
}
|
|
//================================================================================================
|
|
/*
|
|
* This calculates the net production rates of all species
|
|
*
|
|
* This calculates the function eval.
|
|
* (should switch to special_species formulation for sum condition)
|
|
*
|
|
* @internal
|
|
* This routine uses the m_numEqn1 and m_netProductionRatesSave vectors
|
|
* as temporary internal storage.
|
|
*/
|
|
void solveProb::fun_eval(doublereal* const resid, const doublereal* const CSoln,
|
|
const doublereal* const CSolnOld, const bool do_time,
|
|
const doublereal deltaT)
|
|
{
|
|
if (do_time) {
|
|
m_residFunc->evalSimpleTD(0.0, CSoln, CSolnOld, deltaT, resid);
|
|
} else {
|
|
m_residFunc->evalSS(0.0, CSoln, resid);
|
|
}
|
|
}
|
|
//================================================================================================
|
|
/*
|
|
* Calculate the Jacobian and residual
|
|
*
|
|
* @internal
|
|
* This routine uses the m_numEqn2 vector
|
|
* as temporary internal storage.
|
|
*/
|
|
void solveProb::resjac_eval(std::vector<doublereal*> &JacCol,
|
|
doublereal resid[], doublereal CSoln[],
|
|
const doublereal CSolnOld[], const bool do_time,
|
|
const doublereal deltaT)
|
|
{
|
|
doublereal dc, cSave, sd;
|
|
doublereal* col_j;
|
|
/*
|
|
* Calculate the residual
|
|
*/
|
|
fun_eval(resid, CSoln, CSolnOld, do_time, deltaT);
|
|
/*
|
|
* Now we will look over the columns perturbing each unknown.
|
|
*/
|
|
|
|
for (size_t kCol = 0; kCol < m_neq; kCol++) {
|
|
cSave = CSoln[kCol];
|
|
sd = fabs(cSave) + fabs(CSoln[kCol]) + m_atol[kCol] * 1.0E6;
|
|
if (sd < 1.0E-200) {
|
|
sd = 1.0E-4;
|
|
}
|
|
dc = fmaxx(1.0E-11 * sd, fabs(cSave) * 1.0E-6);
|
|
CSoln[kCol] += dc;
|
|
fun_eval(DATA_PTR(m_numEqn2), CSoln, CSolnOld, do_time, deltaT);
|
|
col_j = JacCol[kCol];
|
|
for (size_t i = 0; i < m_neq; i++) {
|
|
col_j[i] = (m_numEqn2[i] - resid[i])/dc;
|
|
}
|
|
CSoln[kCol] = cSave;
|
|
}
|
|
|
|
}
|
|
//================================================================================================
|
|
#define APPROACH 0.50
|
|
// This function calculates a damping factor for the Newton iteration update
|
|
// vector, dxneg, to insure that all solution components stay within perscribed bounds
|
|
/*
|
|
* The default for this class is that all solution components are bounded between zero and one.
|
|
* this is because the original unknowns were mole fractions and surface site fractions.
|
|
*
|
|
* dxneg[] = negative of the update vector.
|
|
*
|
|
* The constant "APPROACH" sets the fraction of the distance to the boundary
|
|
* that the step can take. If the full step would not force any fraction
|
|
* outside of the bounds, then Newton's method is mostly allowed to operate normally.
|
|
* There is also some solution damping employed.
|
|
*
|
|
* @param x Vector of the current solution components
|
|
* @param dxneg Vector of the negative of the full solution update vector.
|
|
* @param dim Size of the solution vector
|
|
* @param label return int, stating which solution component caused the most damping.
|
|
*/
|
|
doublereal solveProb::calc_damping(doublereal x[], doublereal dxneg[], size_t dim, int* label)
|
|
{
|
|
doublereal damp = 1.0, xnew, xtop, xbot;
|
|
static doublereal damp_old = 1.0;
|
|
*label = -1;
|
|
|
|
for (int i = 0; i < dim; i++) {
|
|
doublereal topBounds = m_topBounds[i];
|
|
doublereal botBounds = m_botBounds[i];
|
|
/*
|
|
* Calculate the new suggested new value of x[i]
|
|
*/
|
|
double delta_x = - dxneg[i];
|
|
xnew = x[i] - damp * dxneg[i];
|
|
|
|
/*
|
|
* Calculate the allowed maximum and minimum values of x[i]
|
|
* - Only going to allow x[i] to converge to the top and bottom bounds by a
|
|
* single order of magnitude at one time
|
|
*/
|
|
bool canCrossOrigin = false;
|
|
if (topBounds > 0.0 && botBounds < 0.0) {
|
|
canCrossOrigin = true;
|
|
}
|
|
|
|
xtop = topBounds - 0.1 * fabs(topBounds - x[i]);
|
|
|
|
xbot = botBounds + 0.1 * fabs(x[i] - botBounds);
|
|
|
|
if (xnew > xtop) {
|
|
damp = - APPROACH * (xtop - x[i]) / dxneg[i];
|
|
*label = i;
|
|
} else if (xnew < xbot) {
|
|
damp = APPROACH * (x[i] - xbot) / dxneg[i];
|
|
*label = i;
|
|
}
|
|
// else if (fabs(xnew) > 2.0*MAX(fabs(x[i]), 1.0E-10)) {
|
|
// damp = 0.5 * MAX(fabs(x[i]), 1.0E-9)/ fabs(xnew);
|
|
// *label = i;
|
|
// }
|
|
double denom = fabs(x[i]) + 1.0E5 * m_atol[i];
|
|
if ((fabs(delta_x) / denom) > 0.3) {
|
|
double newdamp = 0.3 * denom / fabs(delta_x);
|
|
if (canCrossOrigin) {
|
|
if (xnew * x[i] < 0.0) {
|
|
if (fabs(x[i]) < 1.0E8 * m_atol[i]) {
|
|
newdamp = 2.0 * fabs(x[i]) / fabs(delta_x);
|
|
}
|
|
}
|
|
}
|
|
damp = MIN(damp, newdamp);
|
|
}
|
|
|
|
}
|
|
|
|
/*
|
|
* Only allow the damping parameter to increase by a factor of three each
|
|
* iteration. Heuristic to avoid oscillations in the value of damp
|
|
*/
|
|
if (damp > damp_old*3) {
|
|
damp = damp_old*3;
|
|
*label = -1;
|
|
}
|
|
|
|
/*
|
|
* Save old value of the damping parameter for use
|
|
* in subsequent calls.
|
|
*/
|
|
damp_old = damp;
|
|
return damp;
|
|
|
|
}
|
|
#undef APPROACH
|
|
//================================================================================================
|
|
/*
|
|
* This function calculates the norm of an update, dx[],
|
|
* based on the weighted values of x.
|
|
*/
|
|
static doublereal calcWeightedNorm(const doublereal wtX[], const doublereal dx[], size_t dim)
|
|
{
|
|
doublereal norm = 0.0;
|
|
doublereal tmp;
|
|
if (dim == 0) {
|
|
return 0.0;
|
|
}
|
|
for (int i = 0; i < dim; i++) {
|
|
tmp = dx[i] / wtX[i];
|
|
norm += tmp * tmp;
|
|
}
|
|
return (sqrt(norm/dim));
|
|
}
|
|
//================================================================================================
|
|
/*
|
|
* Calculate the weighting factors for norms wrt both the species
|
|
* concentration unknowns and the residual unknowns.
|
|
*
|
|
*/
|
|
void solveProb::calcWeights(doublereal wtSpecies[], doublereal wtResid[],
|
|
const doublereal CSoln[])
|
|
{
|
|
/*
|
|
* First calculate the weighting factor
|
|
*/
|
|
|
|
for (size_t k = 0; k < m_neq; k++) {
|
|
wtSpecies[k] = m_atol[k] + m_rtol * fabs(CSoln[k]);
|
|
}
|
|
/*
|
|
* Now do the residual Weights. Since we have the Jacobian, we
|
|
* will use it to generate a number based on the what a significant
|
|
* change in a solution variable does to each residual.
|
|
* This is a row sum scale operation.
|
|
*/
|
|
for (size_t k = 0; k < m_neq; k++) {
|
|
wtResid[k] = 0.0;
|
|
for (size_t jcol = 0; jcol < m_neq; jcol++) {
|
|
wtResid[k] += fabs(m_Jac(k,jcol) * wtSpecies[jcol]);
|
|
}
|
|
}
|
|
}
|
|
//================================================================================================
|
|
/*
|
|
* This routine calculates a pretty conservative 1/del_t based
|
|
* on MAX_i(sdot_i/(X_i*SDen0)). This probably guarantees
|
|
* diagonal dominance.
|
|
*
|
|
* Small surface fractions are allowed to intervene in the del_t
|
|
* determination, no matter how small. This may be changed.
|
|
* Now minimum changed to 1.0e-12,
|
|
*
|
|
* Maximum time step set to time_scale.
|
|
*/
|
|
doublereal solveProb::
|
|
calc_t(doublereal netProdRateSolnSP[], doublereal Csoln[],
|
|
size_t* label, size_t* label_old, doublereal* label_factor, int ioflag)
|
|
{
|
|
doublereal tmp, inv_timeScale=0.0;
|
|
for (size_t k = 0; k < m_neq; k++) {
|
|
if (Csoln[k] <= 1.0E-10) {
|
|
tmp = 1.0E-10;
|
|
} else {
|
|
tmp = Csoln[k];
|
|
}
|
|
tmp = fabs(netProdRateSolnSP[k]/ tmp);
|
|
|
|
|
|
if (netProdRateSolnSP[k]> 0.0) {
|
|
tmp /= 100.;
|
|
}
|
|
if (tmp > inv_timeScale) {
|
|
inv_timeScale = tmp;
|
|
*label = k;
|
|
}
|
|
}
|
|
|
|
/*
|
|
* Increase time step exponentially as same species repeatedly
|
|
* controls time step
|
|
*/
|
|
if (*label == *label_old) {
|
|
*label_factor *= 1.5;
|
|
} else {
|
|
*label_old = *label;
|
|
*label_factor = 1.0;
|
|
}
|
|
inv_timeScale = inv_timeScale / *label_factor;
|
|
#ifdef DEBUG_SOLVEPROB
|
|
if (ioflag > 1) {
|
|
if (*label_factor > 1.0) {
|
|
printf("Delta_t increase due to repeated controlling species = %e\n",
|
|
*label_factor);
|
|
}
|
|
int kkin = m_kinSpecIndex[*label];
|
|
|
|
string sn = " "
|
|
printf("calc_t: spec=%d(%s) sf=%e pr=%e dt=%e\n",
|
|
*label, sn.c_str(), XMolSolnSP[*label],
|
|
netProdRateSolnSP[*label], 1.0/inv_timeScale);
|
|
}
|
|
#endif
|
|
|
|
return (inv_timeScale);
|
|
|
|
}
|
|
//====================================================================================================================
|
|
// Set the bottom and top bounds on the solution vector
|
|
/*
|
|
* The default is for the bottom is 0.0, while the default for the top is 1.0
|
|
*
|
|
* @param botBounds Vector of bottom bounds
|
|
* @param topBounds vector of top bounds
|
|
*/
|
|
void solveProb::setBounds(const doublereal botBounds[], const doublereal topBounds[])
|
|
{
|
|
for (size_t k = 0; k < m_neq; k++) {
|
|
m_botBounds[k] = botBounds[k];
|
|
m_topBounds[k] = topBounds[k];
|
|
}
|
|
}
|
|
//====================================================================================================================
|
|
/*
|
|
* printResJac(): prints out the residual and Jacobian.
|
|
*
|
|
*/
|
|
#ifdef DEBUG_SOLVEPROB
|
|
void solveProb::printResJac(int ioflag, int neq, const Array2D& Jac,
|
|
doublereal resid[], doublereal wtRes[],
|
|
doublereal norm)
|
|
{
|
|
|
|
}
|
|
#endif
|
|
//================================================================================================
|
|
/*
|
|
* Optional printing at the start of the solveProb problem
|
|
*/
|
|
void solveProb::print_header(int ioflag, int ifunc, doublereal time_scale,
|
|
doublereal reltol,
|
|
doublereal netProdRate[])
|
|
{
|
|
int damping = 1;
|
|
if (ioflag) {
|
|
printf("\n================================ SOLVEPROB CALL SETUP "
|
|
"========================================\n");
|
|
if (ifunc == SOLVEPROB_INITIALIZE) {
|
|
printf("\n SOLVEPROB Called with Initialization turned on\n");
|
|
printf(" Time scale input = %9.3e\n", time_scale);
|
|
} else if (ifunc == SOLVEPROB_RESIDUAL) {
|
|
printf("\n SOLVEPROB Called to calculate steady state residual\n");
|
|
printf(" from a good initial guess\n");
|
|
} else if (ifunc == SOLVEPROB_JACOBIAN) {
|
|
printf("\n SOLVEPROB Called to calculate steady state jacobian\n");
|
|
printf(" from a good initial guess\n");
|
|
} else if (ifunc == SOLVEPROB_TRANSIENT) {
|
|
printf("\n SOLVEPROB Called to integrate surface in time\n");
|
|
printf(" for a total of %9.3e sec\n", time_scale);
|
|
} else {
|
|
fprintf(stderr,"Unknown ifunc flag = %d\n", ifunc);
|
|
exit(EXIT_FAILURE);
|
|
}
|
|
|
|
|
|
|
|
if (damping) {
|
|
printf(" Damping is ON \n");
|
|
} else {
|
|
printf(" Damping is OFF \n");
|
|
}
|
|
|
|
printf(" Reltol = %9.3e, Abstol = %9.3e\n", reltol, m_atol[0]);
|
|
}
|
|
|
|
/*
|
|
* Print out the initial guess
|
|
*/
|
|
#ifdef DEBUG_SOLVEPROB
|
|
if (ioflag > 1) {
|
|
printf("\n================================ INITIAL GUESS "
|
|
"========================================\n");
|
|
int kindexSP = 0;
|
|
for (int isp = 0; isp < m_numSurfPhases; isp++) {
|
|
InterfaceKinetics* m_kin = m_objects[isp];
|
|
int surfIndex = m_kin->surfacePhaseIndex();
|
|
int nPhases = m_kin->nPhases();
|
|
m_kin->getNetProductionRates(netProdRate);
|
|
updateMFKinSpecies(XMolKinSpecies, isp);
|
|
|
|
printf("\n IntefaceKinetics Object # %d\n\n", isp);
|
|
|
|
printf("\t Number of Phases = %d\n", nPhases);
|
|
printf("\t Phase:SpecName Prod_Rate MoleFraction kindexSP\n");
|
|
printf("\t -------------------------------------------------------"
|
|
"----------\n");
|
|
|
|
int kspindex = 0;
|
|
bool inSurfacePhase = false;
|
|
for (int ip = 0; ip < nPhases; ip++) {
|
|
if (ip == surfIndex) {
|
|
inSurfacePhase = true;
|
|
} else {
|
|
inSurfacePhase = false;
|
|
}
|
|
ThermoPhase& THref = m_kin->thermo(ip);
|
|
int nsp = THref.nSpecies();
|
|
string pname = THref.id();
|
|
for (int k = 0; k < nsp; k++) {
|
|
string sname = THref.speciesName(k);
|
|
string cname = pname + ":" + sname;
|
|
if (inSurfacePhase) {
|
|
printf("\t %-24s %10.3e %10.3e %d\n", cname.c_str(),
|
|
netProdRate[kspindex], XMolKinSpecies[kspindex],
|
|
kindexSP);
|
|
kindexSP++;
|
|
} else {
|
|
printf("\t %-24s %10.3e %10.3e\n", cname.c_str(),
|
|
netProdRate[kspindex], XMolKinSpecies[kspindex]);
|
|
}
|
|
kspindex++;
|
|
}
|
|
}
|
|
printf("=========================================================="
|
|
"=================================\n");
|
|
}
|
|
}
|
|
#endif
|
|
if (ioflag == 1) {
|
|
printf("\n\n\t Iter Time Del_t Damp DelX "
|
|
" Resid Name-Time Name-Damp\n");
|
|
printf("\t -----------------------------------------------"
|
|
"------------------------------------\n");
|
|
}
|
|
}
|
|
//================================================================================================
|
|
void solveProb::printIteration(int ioflag, doublereal damp, int label_d,
|
|
size_t label_t,
|
|
doublereal inv_t, doublereal t_real, int iter,
|
|
doublereal update_norm, doublereal resid_norm,
|
|
doublereal netProdRate[], doublereal CSolnSP[],
|
|
doublereal resid[],
|
|
doublereal wtSpecies[], size_t dim, bool do_time)
|
|
{
|
|
size_t i, k;
|
|
string nm;
|
|
if (ioflag == 1) {
|
|
|
|
printf("\t%6d ", iter);
|
|
if (do_time) {
|
|
printf("%9.4e %9.4e ", t_real, 1.0/inv_t);
|
|
} else
|
|
for (i = 0; i < 22; i++) {
|
|
printf(" ");
|
|
}
|
|
if (damp < 1.0) {
|
|
printf("%9.4e ", damp);
|
|
} else
|
|
for (i = 0; i < 11; i++) {
|
|
printf(" ");
|
|
}
|
|
printf("%9.4e %9.4e", update_norm, resid_norm);
|
|
if (do_time) {
|
|
k = label_t;
|
|
printf(" %d", k);
|
|
} else {
|
|
for (i = 0; i < 16; i++) {
|
|
printf(" ");
|
|
}
|
|
}
|
|
if (label_d >= 0) {
|
|
k = label_d;
|
|
printf(" %d", k);
|
|
}
|
|
printf("\n");
|
|
}
|
|
#ifdef DEBUG_SOLVEPROB
|
|
else if (ioflag > 1) {
|
|
|
|
updateMFSolnSP(XMolSolnSP);
|
|
printf("\n\t Weighted norm of update = %10.4e\n", update_norm);
|
|
|
|
printf("\t Name Prod_Rate XMol Conc "
|
|
" Conc_Old wtConc");
|
|
if (damp < 1.0) {
|
|
printf(" UnDamped_Conc");
|
|
}
|
|
printf("\n");
|
|
printf("\t---------------------------------------------------------"
|
|
"-----------------------------\n");
|
|
int kindexSP = 0;
|
|
for (int isp = 0; isp < m_numSurfPhases; isp++) {
|
|
int nsp = m_nSpeciesSurfPhase[isp];
|
|
InterfaceKinetics* m_kin = m_objects[isp];
|
|
//int surfPhaseIndex = m_kinObjPhaseIDSurfPhase[isp];
|
|
m_kin->getNetProductionRates(DATA_PTR(m_numEqn1));
|
|
for (int k = 0; k < nsp; k++, kindexSP++) {
|
|
int kspIndex = m_kinSpecIndex[kindexSP];
|
|
nm = m_kin->kineticsSpeciesName(kspIndex);
|
|
printf("\t%-16s %10.3e %10.3e %10.3e %10.3e %10.3e ",
|
|
nm.c_str(),
|
|
m_numEqn1[kspIndex],
|
|
XMolSolnSP[kindexSP],
|
|
CSolnSP[kindexSP], CSolnSP[kindexSP]+damp*resid[kindexSP],
|
|
wtSpecies[kindexSP]);
|
|
if (damp < 1.0) {
|
|
printf("%10.4e ", CSolnSP[kindexSP]+(damp-1.0)*resid[kindexSP]);
|
|
if (label_d == kindexSP) {
|
|
printf(" Damp ");
|
|
}
|
|
}
|
|
if (label_t == kindexSP) {
|
|
printf(" Tctrl");
|
|
}
|
|
printf("\n");
|
|
}
|
|
|
|
}
|
|
|
|
printf("\t--------------------------------------------------------"
|
|
"------------------------------\n");
|
|
}
|
|
#endif
|
|
} /* printIteration */
|
|
|
|
//================================================================================================
|
|
void solveProb::printFinal(int ioflag, doublereal damp, int label_d, size_t label_t,
|
|
doublereal inv_t, doublereal t_real, int iter,
|
|
doublereal update_norm, doublereal resid_norm,
|
|
doublereal netProdRateKinSpecies[], const doublereal CSolnSP[],
|
|
const doublereal resid[],
|
|
const doublereal wtSpecies[], const doublereal wtRes[],
|
|
size_t dim, bool do_time)
|
|
{
|
|
size_t i, k;
|
|
string nm;
|
|
if (ioflag == 1) {
|
|
|
|
printf("\tFIN%3d ", iter);
|
|
if (do_time) {
|
|
printf("%9.4e %9.4e ", t_real, 1.0/inv_t);
|
|
} else
|
|
for (i = 0; i < 22; i++) {
|
|
printf(" ");
|
|
}
|
|
if (damp < 1.0) {
|
|
printf("%9.4e ", damp);
|
|
} else
|
|
for (i = 0; i < 11; i++) {
|
|
printf(" ");
|
|
}
|
|
printf("%9.4e %9.4e", update_norm, resid_norm);
|
|
if (do_time) {
|
|
k = label_t;
|
|
printf(" %d", k);
|
|
} else {
|
|
for (i = 0; i < 16; i++) {
|
|
printf(" ");
|
|
}
|
|
}
|
|
if (label_d >= 0) {
|
|
k = label_d;
|
|
|
|
printf(" %d", k);
|
|
}
|
|
printf(" -- success\n");
|
|
}
|
|
#ifdef DEBUG_SOLVEPROB
|
|
else if (ioflag > 1) {
|
|
|
|
|
|
printf("\n================================== FINAL RESULT ========="
|
|
"==================================================\n");
|
|
|
|
printf("\n Weighted norm of solution update = %10.4e\n", update_norm);
|
|
printf(" Weighted norm of residual update = %10.4e\n\n", resid_norm);
|
|
|
|
printf(" Name Prod_Rate XMol Conc "
|
|
" wtConc Resid Resid/wtResid wtResid");
|
|
if (damp < 1.0) {
|
|
printf(" UnDamped_Conc");
|
|
}
|
|
printf("\n");
|
|
printf("---------------------------------------------------------------"
|
|
"---------------------------------------------\n");
|
|
|
|
for (int k = 0; k < m_neq; k++, k++) {
|
|
printf("%-16s %10.3e %10.3e %10.3e %10.3e %10.3e %10.3e %10.3e",
|
|
nm.c_str(),
|
|
m_numEqn1[k],
|
|
XMolSolnSP[k],
|
|
CSolnSP[k],
|
|
wtSpecies[k],
|
|
resid[k],
|
|
resid[k]/wtRes[k], wtRes[k]);
|
|
if (damp < 1.0) {
|
|
printf("%10.4e ", CSolnSP[k]+(damp-1.0)*resid[k]);
|
|
if (label_d == k) {
|
|
printf(" Damp ");
|
|
}
|
|
}
|
|
if (label_t == k) {
|
|
printf(" Tctrl");
|
|
}
|
|
printf("\n");
|
|
}
|
|
|
|
printf("\n");
|
|
printf("==============================================================="
|
|
"============================================\n\n");
|
|
}
|
|
#endif
|
|
}
|
|
//================================================================================================
|
|
#ifdef DEBUG_SOLVEPROB
|
|
void solveProb::
|
|
printIterationHeader(int ioflag, doublereal damp,doublereal inv_t, doublereal t_real,
|
|
int iter, bool do_time)
|
|
{
|
|
if (ioflag > 1) {
|
|
printf("\n===============================Iteration %5d "
|
|
"=================================\n", iter);
|
|
if (do_time) {
|
|
printf(" Transient step with: Real Time_n-1 = %10.4e sec,", t_real);
|
|
printf(" Time_n = %10.4e sec\n", t_real + 1.0/inv_t);
|
|
printf(" Delta t = %10.4e sec", 1.0/inv_t);
|
|
} else {
|
|
printf(" Steady Solve ");
|
|
}
|
|
if (damp < 1.0) {
|
|
printf(", Damping value = %10.4e\n", damp);
|
|
} else {
|
|
printf("\n");
|
|
}
|
|
}
|
|
}
|
|
#endif
|
|
//================================================================================================
|
|
void solveProb::setAtol(const doublereal atol[])
|
|
{
|
|
for (size_t k = 0; k < m_neq; k++, k++) {
|
|
m_atol[k] = atol[k];
|
|
}
|
|
}
|
|
//================================================================================================
|
|
void solveProb::setAtolConst(const doublereal atolconst)
|
|
{
|
|
for (size_t k = 0; k < m_neq; k++, k++) {
|
|
m_atol[k] = atolconst;
|
|
}
|
|
}
|
|
//================================================================================================
|
|
|
|
|
|
}
|