[1D] Removed old, duplicate version of Surf1D
ReactingSurf1D is the replacement. Cherry pick of r1680.
This commit is contained in:
Ray Speth
parent
d3fc15b733
commit
9656f3aa07
2 changed files with 0 additions and 321 deletions
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@ -1,320 +0,0 @@
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dep
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#ifndef CT_SURF1D_H
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#define CT_SURF1D_H
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#include "Domain1D.h"
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#include "cantera/thermo/SurfPhase.h"
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#include "cantera/kinetics/InterfaceKinetics.h"
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#include "StFlow.h"
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#include "OneDim.h"
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#include "cantera/base/ctml.h"
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namespace Cantera
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{
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// A class for surface domains in one-dimensional simulations, The
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// surface is zero-dimensional, and defined by a set of surface
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// species coverages.
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class Surf1D : public Domain1D
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{
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public:
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Surf1D(InterfaceKinetics* skin = 0) : Domain1D(1, 1, 0.0) {
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m_type = cSurfType;
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m_flow_left = 0;
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m_flow_right = 0;
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m_kin = 0;
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m_sphase = 0;
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if (skin) {
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setKinetics(skin);
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}
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}
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virtual ~Surf1D() {}
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// Set the kinetics manager for the surface.
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void setKinetics(InterfaceKinetics* kin) {
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m_kin = kin;
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int np = kin->nPhases();
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m_sphase = 0;
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for (int n = 0; n < np; n++) {
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if (kin->phase(n).eosType() == cSurf) {
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m_sphase = (SurfPhase*)&m_kin->phase(n);
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m_nsurf = n;
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} else {
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m_bulk.push_back(&kin->phase(n));
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m_nbulk.push_back(n);
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}
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}
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if (!m_sphase) {
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throw CanteraError("setKinetics","no surface phase defined");
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}
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m_nsp = m_sphase->nSpecies();
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resize(m_nsp,1);
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if (m_bulk.size() == 1) {
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m_bulk.push_back(0);
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}
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}
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void fixSpecies(int k, doublereal c) {
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if (c >= 0.0) {
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m_fixed_cov[k] = c;
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}
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m_do_surf_species[k] = false;
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needJacUpdate();
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}
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void solveSpecies(int k) {
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m_do_surf_species[k] = true;
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needJacUpdate();
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}
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/// Set the surface temperature
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void setTemperature(doublereal t) {
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m_sphase->setTemperature(t);
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needJacUpdate();
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}
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/// Temperature [K].
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doublereal temperature() {
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return m_sphase->temperature();
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}
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void setCoverages(doublereal* c) {
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m_sphase->setCoverages(c);
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copy(c, c + m_nsp, m_fixed_cov.begin());
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}
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void setMultiplier(int k, doublereal f) {
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m_mult[k] = f;
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needJacUpdate();
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}
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doublereal multiplier(int k) {
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return m_mult[k];
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}
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virtual std::string componentName(int n) const {
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return m_sphase->speciesName(n);
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}
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virtual void init() {
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if (m_index < 0) {
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throw CanteraError("Surf1D",
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"install in container before calling init.");
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}
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m_nsp = m_sphase->nSpecies();
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resize(m_nsp,1);
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m_mult.resize(m_nsp, 1.0);
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m_do_surf_species.resize(m_nsp, true);
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m_fixed_cov.resize(m_nsp, 1.0/m_nsp);
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// set bounds
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vector_fp lower(m_nsp, -1.e-3);
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vector_fp upper(m_nsp, 1.0);
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setBounds(m_nsp, lower.begin(), m_nsp, upper.begin());
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// set tolerances
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vector_fp rtol(m_nsp, 1e-4);
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vector_fp atol(m_nsp, 1.e-10);
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setTolerances(m_nsp, rtol.begin(), m_nsp, atol.begin());
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m_left_nsp = 0;
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m_right_nsp = 0;
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// check for left and right flow objects
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if (m_index > 0) {
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Domain1D& r = container().domain(m_index-1);
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if (r.domainType() == cFlowType) {
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m_flow_left = (StFlow*)&r;
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m_left_nv = m_flow_left->nComponents();
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m_left_points = m_flow_left->nPoints();
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m_left_loc = container().start(m_index-1);
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m_left_nsp = m_left_nv - 4;
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m_phase_left = &m_flow_left->phase();
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m_molwt_left = m_phase_left->molecularWeights().begin();
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if (m_phase_left == m_bulk[0]) {
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m_start_left = m_kin->start(m_nbulk[0]);
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} else if (m_phase_left == m_bulk[1]) {
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m_start_left = m_kin->start(m_nbulk[1]);
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} else
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throw CanteraError("Surf1D::init",
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"left gas does not match one in surface mechanism");
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} else
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throw CanteraError("Surf1D::init",
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"Surface domains can only be "
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"connected to flow domains.");
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}
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if (m_index < container().nDomains() - 1) {
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Domain1D& r = container().domain(m_index+1);
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if (r.domainType() == cFlowType) {
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m_flow_right = (StFlow*)&r;
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m_right_nv = m_flow_right->nComponents();
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m_right_loc = container().start(m_index+1);
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m_right_nsp = m_right_nv - 4;
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m_phase_right = &m_flow_right->phase();
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m_molwt_right = m_phase_right->molecularWeights().begin();
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if (m_phase_right == m_bulk[0]) {
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m_start_right = m_kin->start(m_nbulk[0]);
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} else if (m_phase_right == m_bulk[1]) {
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m_start_right = m_kin->start(m_nbulk[1]);
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} else
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throw CanteraError("Surf1D::init",
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"right gas does not match one in surface mechanism");
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} else
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throw CanteraError("Surf1D::init",
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"Surface domains can only be "
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"connected to flow domains.");
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}
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m_work.resize(m_kin->nSpecies());
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}
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virtual void eval(int jg, doublereal* xg, doublereal* rg,
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integer* diagg, doublereal rdt) {
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int k;
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if (jg >= 0 && (jg < firstPoint() - 2
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|| jg > lastPoint() + 2)) {
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return;
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}
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// start of local part of global arrays
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doublereal* x = xg + loc();
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doublereal* r = rg + loc();
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integer* diag = diagg + loc();
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// set the coverages
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doublereal sum = 0.0;
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for (k = 0; k < m_nsp; k++) {
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m_work[k] = x[k];
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sum += x[k];
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}
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m_sphase->setCoverages(m_work.begin());
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// set the left gas state to the adjacent point
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int leftloc = 0, rightloc = 0;
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int pnt = 0;
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if (m_flow_left) {
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leftloc = m_flow_left->loc();
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pnt = m_flow_left->nPoints() - 1;
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m_flow_left->setGas(xg + leftloc, pnt);
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}
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if (m_flow_right) {
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rightloc = m_flow_right->loc();
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m_flow_right->setGas(xg + rightloc, 0);
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}
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m_kin->getNetProductionRates(m_work.begin());
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doublereal rs0 = 1.0/m_sphase->siteDensity();
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scale(m_work.begin(), m_work.end(), m_work.begin(), m_mult[0]);
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bool enabled = true;
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int ioffset = m_kin->start(m_nsurf); // m_left_nsp + m_right_nsp;
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doublereal maxx = -1.0;
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int imx = -1;
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for (k = 0; k < m_nsp; k++) {
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r[k] = m_work[k + ioffset] * m_sphase->size(k) * rs0;
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r[k] -= rdt*(x[k] - prevSoln(k,0));
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diag[k] = 1;
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if (x[k] > maxx) {
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maxx = x[k];
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imx = k;
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}
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if (!m_do_surf_species[k]) {
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r[k] = x[k] - m_fixed_cov[k];
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diag[k] = 0;
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enabled = false;
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}
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}
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if (enabled) {
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r[imx] = 1.0 - sum;
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diag[imx] = 0;
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}
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// gas-phase residuals
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doublereal rho;
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if (m_flow_left) {
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rho = m_phase_left->density();
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doublereal rdz = 2.0/
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(m_flow_left->z(m_left_points-1) -
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m_flow_left->z(m_left_points - 2));
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for (k = 0; k < m_left_nsp; k++) {
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m_work[k + m_start_left] *= m_molwt_left[k];
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}
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int ileft = loc() - m_left_nv;
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// if the energy equation is enabled at this point,
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// set the gas temperature to the surface temperature
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if (m_flow_left->doEnergy(pnt)) {
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rg[ileft + 2] = xg[ileft + 2] - m_sphase->temperature();
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}
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for (k = 1; k < m_left_nsp; k++) {
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if (enabled && m_flow_left->doSpecies(k)) {
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rg[ileft + 4 + k] += m_work[k + m_start_left];
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//+= rdz*m_work[k + m_sp_left]/rho;
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}
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}
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}
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if (m_flow_right) {
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for (k = 0; k < m_right_nsp; k++) {
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m_work[k + m_start_right] *= m_molwt_right[k];
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}
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int iright = loc() + m_nsp;
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rg[iright + 2] -= m_sphase->temperature();
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//r[iright + 3] = x[iright];
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for (k = 0; k < m_right_nsp; k++) {
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rg[iright + 4 + k] -= m_work[k + m_start_right];
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}
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}
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}
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virtual void save(XML_Node& o, const doublereal* const soln) {
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doublereal* s = soln + loc();
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XML_Node& surf = o.addChild("surface");
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for (int k = 0; k < m_nsp; k++) {
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ctml::addFloat(surf, componentName(k), s[k], "", "coverage",
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0.0, 1.0);
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}
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}
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protected:
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InterfaceKinetics* m_kin;
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SurfPhase* m_sphase;
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StFlow* m_flow_left, *m_flow_right;
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int m_left_nv, m_right_nv;
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int m_left_loc, m_right_loc;
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int m_left_points;
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int m_nsp, m_left_nsp, m_right_nsp;
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vector_fp m_work;
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const doublereal* m_molwt_right, *m_molwt_left;
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int m_sp_left, m_sp_right;
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int m_start_left, m_start_right, m_start_surf;
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ThermoPhase* m_phase_left, *m_phase_right;
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std::vector<ThermoPhase*> m_bulk;
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std::vector<int> m_nbulk;
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int m_nsurf;
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vector_fp m_mult;
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std::vector<bool> m_do_surf_species;
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vector_fp m_fixed_cov;
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};
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}
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#endif
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@ -5,7 +5,6 @@
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#include "oneD/OneDim.h"
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#include "oneD/Domain1D.h"
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#include "oneD/Inlet1D.h"
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#include "oneD/Surf1D.h"
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#include "oneD/MultiNewton.h"
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#include "oneD/MultiJac.h"
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#include "oneD/StFlow.h"
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