void Domain1D::
eval(size_t jg, doublereal* xg, doublereal* rg,
integer* mask, doublereal rdt)
{
if (jg != npos && (jg + 1 < firstPoint() || jg > lastPoint() + 1)) {
return;
}
// if evaluating a Jacobian, compute the steady-state residual
if (jg != npos) {
rdt = 0.0;
}
// start of local part of global arrays
doublereal* x = xg + loc();
doublereal* rsd = rg + loc();
integer* diag = mask + loc();
size_t jmin, jmax, jpt, j, i;
jpt = jg - firstPoint();
if (jg == npos) { // evaluate all points
jmin = 0;
jmax = m_points - 1;
} else { // evaluate points for Jacobian
jmin = std::max<size_t>(jpt, 1) - 1;
jmax = std::min(jpt+1,m_points-1);
}
for (j = jmin; j <= jmax; j++) {
if (j == 0 || j == m_points - 1) {
for (i = 0; i < m_nv; i++) {
rsd[index(i,j)] = residual(x,i,j);
diag[index(i,j)] = 0;
}
} else {
for (i = 0; i < m_nv; i++) {
rsd[index(i,j)] = residual(x,i,j)
- timeDerivativeFlag(i)*rdt*(value(x,i,j) - prevSoln(i,j));
diag[index(i,j)] = timeDerivativeFlag(i);
}
}
}
}
void ReactingSurf1D::eval(size_t jg, doublereal* xg, doublereal* rg,
integer* diagg, doublereal rdt)
{
if (jg != npos && (jg + 2 < firstPoint() || jg > lastPoint() + 2)) {
return;
}
// start of local part of global arrays
doublereal* x = xg + loc();
doublereal* r = rg + loc();
integer* diag = diagg + loc();
// specified surface temp
r[0] = x[0] - m_temp;
// set the coverages
doublereal sum = 0.0;
for (size_t k = 0; k < m_nsp; k++) {
m_work[k] = x[k+1];
sum += x[k+1];
}
m_sphase->setTemperature(x[0]);
m_sphase->setCoveragesNoNorm(m_work.data());
// set the left gas state to the adjacent point
size_t leftloc = 0, rightloc = 0;
size_t pnt = 0;
if (m_flow_left) {
leftloc = m_flow_left->loc();
pnt = m_flow_left->nPoints() - 1;
m_flow_left->setGas(xg + leftloc, pnt);
}
if (m_flow_right) {
rightloc = m_flow_right->loc();
m_flow_right->setGas(xg + rightloc, 0);
}
m_kin->getNetProductionRates(m_work.data());
doublereal rs0 = 1.0/m_sphase->siteDensity();
size_t ioffset = m_kin->kineticsSpeciesIndex(0, m_surfindex);
if (m_enabled) {
doublereal maxx = -1.0;
for (size_t k = 0; k < m_nsp; k++) {
r[k+1] = m_work[k + ioffset] * m_sphase->size(k) * rs0;
r[k+1] -= rdt*(x[k+1] - prevSoln(k+1,0));
diag[k+1] = 1;
maxx = std::max(x[k+1], maxx);
}
r[1] = 1.0 - sum;
diag[1] = 0;
} else {
for (size_t k = 0; k < m_nsp; k++) {
r[k+1] = x[k+1] - m_fixed_cov[k];
diag[k+1] = 0;
}
}
if (m_flow_right) {
double* rb = r + 1;
double* xb = x + 1;
rb[2] = xb[2] - x[0]; // specified T
}
if (m_flow_left) {
size_t nc = m_flow_left->nComponents();
const vector_fp& mwleft = m_phase_left->molecularWeights();
double* rb = r - nc;
double* xb = x - nc;
rb[2] = xb[2] - x[0]; // specified T
size_t nSkip = m_flow_left->rightExcessSpecies();
for (size_t nl = 0; nl < m_left_nsp; nl++) {
if (nl != nSkip) {
rb[4+nl] += m_work[nl]*mwleft[nl];
}
}
}
}
void ReactingSurf1D::
eval(int jg, doublereal* xg, doublereal* rg,
integer* diagg, doublereal rdt) {
if (jg >= 0 && (jg < firstPoint() - 2 || jg > lastPoint() + 2)) return;
// start of local part of global arrays
doublereal* x = xg + loc();
doublereal* r = rg + loc();
integer* diag = diagg + loc();
doublereal *xb, *rb;
// specified surface temp
r[0] = x[0] - m_temp;
// set the coverages
doublereal sum = 0.0;
int k;
for (k = 0; k < m_nsp; k++) {
m_work[k] = x[k+1];
sum += x[k+1];
}
m_sphase->setTemperature(x[0]);
m_sphase->setCoverages(DATA_PTR(m_work));
//m_kin->advanceCoverages(1.0);
//m_sphase->getCoverages(m_fixed_cov.begin());
// set the left gas state to the adjacent point
int leftloc = 0, rightloc = 0;
int pnt = 0;
if (m_flow_left) {
leftloc = m_flow_left->loc();
pnt = m_flow_left->nPoints() - 1;
m_flow_left->setGas(xg + leftloc, pnt);
}
if (m_flow_right) {
rightloc = m_flow_right->loc();
m_flow_right->setGas(xg + rightloc, 0);
}
m_kin->getNetProductionRates(DATA_PTR(m_work));
doublereal rs0 = 1.0/m_sphase->siteDensity();
//scale(m_work.begin(), m_work.end(), m_work.begin(), m_mult[0]);
// bool enabled = true;
int ioffset = m_kin->kineticsSpeciesIndex(0, m_surfindex);
if (m_enabled) {
doublereal maxx = -1.0;
int imx = -1;
for (k = 0; k < m_nsp; k++) {
r[k+1] = m_work[k + ioffset] * m_sphase->size(k) * rs0;
r[k+1] -= rdt*(x[k+1] - prevSoln(k+1,0));
diag[k+1] = 1;
if (x[k+1] > maxx) {
maxx = x[k+1];
imx = k+1;
}
}
r[1] = 1.0 - sum;
diag[1] = 0;
}
else {
for (k = 0; k < m_nsp; k++) {
r[k+1] = x[k+1] - m_fixed_cov[k];
diag[k+1] = 0;
}
}
if (m_flow_right) {
rb = r + 1;
xb = x + 1;
rb[2] = xb[2] - x[0]; // specified T
}
int nc;
if (m_flow_left) {
nc = m_flow_left->nComponents();
const doublereal* mwleft = DATA_PTR(m_phase_left->molecularWeights());
rb =r - nc;
xb = x - nc;
rb[2] = xb[2] - x[0]; // specified T
for (int nl = 1; nl < m_left_nsp; nl++) {
rb[4+nl] += m_work[nl]*mwleft[nl];
}
}
}
