Flow1D.cpp

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//! @file Flow1D.cpp
 
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
 
#include "cantera/base/SolutionArray.h"
#include "cantera/oneD/Flow1D.h"
#include "cantera/oneD/refine.h"
#include "cantera/transport/Transport.h"
#include "cantera/transport/TransportFactory.h"
#include "cantera/numerics/funcs.h"
#include "cantera/base/global.h"
 
using namespace std;
 
namespace Cantera
{
 
Flow1D::Flow1D(ThermoPhase* ph, size_t nsp, size_t points) :
    Domain1D(nsp+c_offset_Y, points),
    m_nsp(nsp)
{
    m_points = points;
 
    if (ph == 0) {
        return; // used to create a dummy object
    }
    m_thermo = ph;
 
    size_t nsp2 = m_thermo->nSpecies();
    if (nsp2 != m_nsp) {
        m_nsp = nsp2;
        Domain1D::resize(m_nsp+c_offset_Y, points);
    }
 
    // make a local copy of the species molecular weight vector
    m_wt = m_thermo->molecularWeights();
 
    // set pressure based on associated thermo object
    setPressure(m_thermo->pressure());
 
    // the species mass fractions are the last components in the solution
    // vector, so the total number of components is the number of species
    // plus the offset of the first mass fraction.
    m_nv = c_offset_Y + m_nsp;
 
    // enable all species equations by default
    m_do_species.resize(m_nsp, true);
 
    // but turn off the energy equation at all points
    m_do_energy.resize(m_points,false);
 
    m_diff.resize(m_nsp*m_points);
    m_multidiff.resize(m_nsp*m_nsp*m_points);
    m_flux.resize(m_nsp,m_points);
    m_wdot.resize(m_nsp,m_points, 0.0);
    m_hk.resize(m_nsp, m_points, 0.0);
    m_dhk_dz.resize(m_nsp, m_points - 1, 0.0);
    m_ybar.resize(m_nsp);
    m_qdotRadiation.resize(m_points, 0.0);
 
    //-------------- default solution bounds --------------------
    setBounds(c_offset_U, -1e20, 1e20); // no bounds on u
    setBounds(c_offset_V, -1e20, 1e20); // no bounds on V
    setBounds(c_offset_T, 200.0, 2*m_thermo->maxTemp()); // temperature bounds
    setBounds(c_offset_L, -1e20, 1e20); // lambda should be negative
    setBounds(c_offset_E, -1e20, 1e20); // no bounds on electric field
    setBounds(c_offset_Uo, -1e20, 1e20); // no bounds on Uo
    // mass fraction bounds
    for (size_t k = 0; k < m_nsp; k++) {
        setBounds(c_offset_Y+k, -1.0e-7, 1.0e5);
    }
 
    //-------------------- grid refinement -------------------------
    m_refiner->setActive(c_offset_U, false);
    m_refiner->setActive(c_offset_V, false);
    m_refiner->setActive(c_offset_T, false);
    m_refiner->setActive(c_offset_L, false);
    m_refiner->setActive(c_offset_Uo, false);
 
    vector<double> gr;
    for (size_t ng = 0; ng < m_points; ng++) {
        gr.push_back(1.0*ng/m_points);
    }
    setupGrid(m_points, gr.data());
 
    // Find indices for radiating species
    m_kRadiating.resize(2, npos);
    m_kRadiating[0] = m_thermo->speciesIndex("CO2");
    m_kRadiating[1] = m_thermo->speciesIndex("H2O");
}
 
Flow1D::Flow1D(shared_ptr<ThermoPhase> th, size_t nsp, size_t points)
    : Flow1D(th.get(), nsp, points)
{
    auto sol = Solution::create();
    sol->setThermo(th);
    setSolution(sol);
}
 
Flow1D::Flow1D(shared_ptr<Solution> sol, const string& id, size_t points)
    : Flow1D(sol->thermo().get(), sol->thermo()->nSpecies(), points)
{
    setSolution(sol);
    m_id = id;
    m_kin = m_solution->kinetics().get();
    m_trans = m_solution->transport().get();
    if (m_trans->transportModel() == "none") {
        throw CanteraError("Flow1D::Flow1D",
            "An appropriate transport model\nshould be set when instantiating the "
            "Solution ('gas') object.");
    }
    m_solution->registerChangedCallback(this, [this]() {
        setKinetics(m_solution->kinetics());
        setTransport(m_solution->transport());
    });
}
 
Flow1D::~Flow1D()
{
    if (m_solution) {
        m_solution->removeChangedCallback(this);
    }
}
 
string Flow1D::domainType() const {
    if (m_isFree) {
        return "free-flow";
    }
    if (m_usesLambda) {
        return "axisymmetric-flow";
    }
    return "unstrained-flow";
}
 
void Flow1D::setKinetics(shared_ptr<Kinetics> kin)
{
    m_kin = kin.get();
    m_solution->setKinetics(kin);
}
 
void Flow1D::setTransport(shared_ptr<Transport> trans)
{
    if (!trans) {
        throw CanteraError("Flow1D::setTransport", "Unable to set empty transport.");
    }
    m_trans = trans.get();
    if (m_trans->transportModel() == "none") {
        throw CanteraError("Flow1D::setTransport", "Invalid Transport model 'none'.");
    }
    m_do_multicomponent = (m_trans->transportModel() == "multicomponent" ||
        m_trans->transportModel() == "multicomponent-CK");
 
    m_diff.resize(m_nsp * m_points);
    if (m_do_multicomponent) {
        m_multidiff.resize(m_nsp * m_nsp*m_points);
        m_dthermal.resize(m_nsp, m_points, 0.0);
    }
    m_solution->setTransport(trans);
}
 
void Flow1D::resize(size_t ncomponents, size_t points)
{
    Domain1D::resize(ncomponents, points);
    m_rho.resize(m_points, 0.0);
    m_wtm.resize(m_points, 0.0);
    m_cp.resize(m_points, 0.0);
    m_visc.resize(m_points, 0.0);
    m_tcon.resize(m_points, 0.0);
 
    m_diff.resize(m_nsp*m_points);
    if (m_do_multicomponent) {
        m_multidiff.resize(m_nsp*m_nsp*m_points);
        m_dthermal.resize(m_nsp, m_points, 0.0);
    }
    m_flux.resize(m_nsp,m_points);
    m_wdot.resize(m_nsp,m_points, 0.0);
    m_hk.resize(m_nsp, m_points, 0.0);
    m_dhk_dz.resize(m_nsp, m_points - 1, 0.0);
    m_do_energy.resize(m_points,false);
    m_qdotRadiation.resize(m_points, 0.0);
    m_fixedtemp.resize(m_points);
 
    m_dz.resize(m_points-1);
    m_z.resize(m_points);
}
 
void Flow1D::setupGrid(size_t n, const double* z)
{
    resize(m_nv, n);
 
    m_z[0] = z[0];
    for (size_t j = 1; j < m_points; j++) {
        if (z[j] <= z[j-1]) {
            throw CanteraError("Flow1D::setupGrid",
                               "grid points must be monotonically increasing");
        }
        m_z[j] = z[j];
        m_dz[j-1] = m_z[j] - m_z[j-1];
    }
}
 
void Flow1D::resetBadValues(double* xg)
{
    double* x = xg + loc();
    for (size_t j = 0; j < m_points; j++) {
        double* Y = x + m_nv*j + c_offset_Y;
        m_thermo->setMassFractions(Y);
        m_thermo->getMassFractions(Y);
    }
}
 
void Flow1D::setTransportModel(const string& trans)
{
    m_solution->setTransportModel(trans);
}
 
string Flow1D::transportModel() const {
    return m_trans->transportModel();
}
 
void Flow1D::setFluxGradientBasis(ThermoBasis fluxGradientBasis) {
    m_fluxGradientBasis = fluxGradientBasis;
    if (transportModel() != "mixture-averaged-CK" &&
        transportModel() != "mixture-averaged") {
        warn_user("Flow1D::setFluxGradientBasis",
                  "Setting fluxGradientBasis only affects "
                  "the mixture-averaged diffusion model.");
    }
}
 
void Flow1D::_getInitialSoln(double* x)
{
    for (size_t j = 0; j < m_points; j++) {
        T(x,j) = m_thermo->temperature();
        m_thermo->getMassFractions(&Y(x, 0, j));
        m_rho[j] = m_thermo->density();
    }
}
 
void Flow1D::setGas(const double* x, size_t j)
{
    m_thermo->setTemperature(T(x,j));
    const double* yy = x + m_nv*j + c_offset_Y;
    m_thermo->setMassFractions_NoNorm(yy);
    m_thermo->setPressure(m_press);
}
 
void Flow1D::setGasAtMidpoint(const double* x, size_t j)
{
    m_thermo->setTemperature(0.5*(T(x,j)+T(x,j+1)));
    const double* yyj = x + m_nv*j + c_offset_Y;
    const double* yyjp = x + m_nv*(j+1) + c_offset_Y;
    for (size_t k = 0; k < m_nsp; k++) {
        m_ybar[k] = 0.5*(yyj[k] + yyjp[k]);
    }
    m_thermo->setMassFractions_NoNorm(m_ybar.data());
    m_thermo->setPressure(m_press);
}
 
void Flow1D::_finalize(const double* x)
{
    if (!m_do_multicomponent && m_do_soret) {
        throw CanteraError("Flow1D::_finalize",
            "Thermal diffusion (the Soret effect) is enabled, and requires "
            "using a multicomponent transport model.");
    }
 
    size_t nz = m_zfix.size();
    bool e = m_do_energy[0];
    for (size_t j = 0; j < m_points; j++) {
        if (e || nz == 0) {
            m_fixedtemp[j] = T(x, j);
        } else {
            double zz = (z(j) - z(0))/(z(m_points - 1) - z(0));
            double tt = linearInterp(zz, m_zfix, m_tfix);
            m_fixedtemp[j] = tt;
        }
    }
    if (e) {
        solveEnergyEqn();
    }
 
    if (m_isFree) {
        // If the domain contains the temperature fixed point, make sure that it
        // is correctly set. This may be necessary when the grid has been modified
        // externally.
        if (m_tfixed != Undef) {
            for (size_t j = 0; j < m_points; j++) {
                if (z(j) == m_zfixed) {
                    return; // fixed point is already set correctly
                }
            }
 
            for (size_t j = 0; j < m_points - 1; j++) {
                // Find where the temperature profile crosses the current
                // fixed temperature.
                if ((T(x, j) - m_tfixed) * (T(x, j+1) - m_tfixed) <= 0.0) {
                    m_tfixed = T(x, j+1);
                    m_zfixed = z(j+1);
                    return;
                }
            }
        }
    }
}
 
void Flow1D::eval(size_t jGlobal, double* xGlobal, double* rsdGlobal,
                  integer* diagGlobal, double rdt)
{
    // If evaluating a Jacobian, and the global point is outside the domain of
    // influence for this domain, then skip evaluating the residual
    if (jGlobal != npos && (jGlobal + 1 < firstPoint() || jGlobal > lastPoint() + 1)) {
        return;
    }
 
    // start of local part of global arrays
    double* x = xGlobal + loc();
    double* rsd = rsdGlobal + loc();
    integer* diag = diagGlobal + loc();
 
    size_t jmin, jmax;
    if (jGlobal == npos) { // evaluate all points
        jmin = 0;
        jmax = m_points - 1;
    } else { // evaluate points for Jacobian
        size_t jpt = (jGlobal == 0) ? 0 : jGlobal - firstPoint();
        jmin = std::max<size_t>(jpt, 1) - 1;
        jmax = std::min(jpt+1,m_points-1);
    }
 
    updateProperties(jGlobal, x, jmin, jmax);
 
    if (m_do_radiation) { // Calculation of qdotRadiation
        computeRadiation(x, jmin, jmax);
    }
 
    evalContinuity(x, rsd, diag, rdt, jmin, jmax);
    evalMomentum(x, rsd, diag, rdt, jmin, jmax);
    evalEnergy(x, rsd, diag, rdt, jmin, jmax);
    evalLambda(x, rsd, diag, rdt, jmin, jmax);
    evalElectricField(x, rsd, diag, rdt, jmin, jmax);
    evalUo(x, rsd, diag, rdt, jmin, jmax);
    evalSpecies(x, rsd, diag, rdt, jmin, jmax);
}
 
void Flow1D::updateProperties(size_t jg, double* x, size_t jmin, size_t jmax)
{
    // properties are computed for grid points from j0 to j1
    size_t j0 = std::max<size_t>(jmin, 1) - 1;
    size_t j1 = std::min(jmax+1,m_points-1);
 
    updateThermo(x, j0, j1);
    if (jg == npos || m_force_full_update) {
        // update transport properties only if a Jacobian is not being
        // evaluated, or if specifically requested
        updateTransport(x, j0, j1);
    }
    if (jg == npos) {
        double* Yleft = x + index(c_offset_Y, jmin);
        m_kExcessLeft = distance(Yleft, max_element(Yleft, Yleft + m_nsp));
        double* Yright = x + index(c_offset_Y, jmax);
        m_kExcessRight = distance(Yright, max_element(Yright, Yright + m_nsp));
    }
 
    // update the species diffusive mass fluxes whether or not a
    // Jacobian is being evaluated
    updateDiffFluxes(x, j0, j1);
}
 
void Flow1D::updateTransport(double* x, size_t j0, size_t j1)
{
     if (m_do_multicomponent) {
        for (size_t j = j0; j < j1; j++) {
            setGasAtMidpoint(x,j);
            double wtm = m_thermo->meanMolecularWeight();
            double rho = m_thermo->density();
            m_visc[j] = (m_dovisc ? m_trans->viscosity() : 0.0);
            m_trans->getMultiDiffCoeffs(m_nsp, &m_multidiff[mindex(0,0,j)]);
 
            // Use m_diff as storage for the factor outside the summation
            for (size_t k = 0; k < m_nsp; k++) {
                m_diff[k+j*m_nsp] = m_wt[k] * rho / (wtm*wtm);
            }
 
            m_tcon[j] = m_trans->thermalConductivity();
            if (m_do_soret) {
                m_trans->getThermalDiffCoeffs(m_dthermal.ptrColumn(0) + j*m_nsp);
            }
        }
    } else { // mixture averaged transport
        for (size_t j = j0; j < j1; j++) {
            setGasAtMidpoint(x,j);
            m_visc[j] = (m_dovisc ? m_trans->viscosity() : 0.0);
 
            if (m_fluxGradientBasis == ThermoBasis::molar) {
                m_trans->getMixDiffCoeffs(&m_diff[j*m_nsp]);
            } else {
                m_trans->getMixDiffCoeffsMass(&m_diff[j*m_nsp]);
            }
 
            double rho = m_thermo->density();
 
            if (m_fluxGradientBasis == ThermoBasis::molar) {
                double wtm = m_thermo->meanMolecularWeight();
                for (size_t k=0; k < m_nsp; k++) {
                    m_diff[k+j*m_nsp] *= m_wt[k] * rho / wtm;
                }
            } else {
                for (size_t k=0; k < m_nsp; k++) {
                    m_diff[k+j*m_nsp] *= rho;
                }
            }
            m_tcon[j] = m_trans->thermalConductivity();
        }
    }
}
 
void Flow1D::updateDiffFluxes(const double* x, size_t j0, size_t j1)
{
    if (m_do_multicomponent) {
        for (size_t j = j0; j < j1; j++) {
            double dz = z(j+1) - z(j);
            for (size_t k = 0; k < m_nsp; k++) {
                double sum = 0.0;
                for (size_t m = 0; m < m_nsp; m++) {
                    sum += m_wt[m] * m_multidiff[mindex(k,m,j)] * (X(x,m,j+1)-X(x,m,j));
                }
                m_flux(k,j) = sum * m_diff[k+j*m_nsp] / dz;
            }
        }
    } else {
        for (size_t j = j0; j < j1; j++) {
            double sum = 0.0;
            double dz = z(j+1) - z(j);
            if (m_fluxGradientBasis == ThermoBasis::molar) {
                for (size_t k = 0; k < m_nsp; k++) {
                    m_flux(k,j) = m_diff[k+m_nsp*j] * (X(x,k,j) - X(x,k,j+1))/dz;
                    sum -= m_flux(k,j);
                }
            } else {
                for (size_t k = 0; k < m_nsp; k++) {
                    m_flux(k,j) = m_diff[k+m_nsp*j] * (Y(x,k,j) - Y(x,k,j+1))/dz;
                    sum -= m_flux(k,j);
                }
            }
            // correction flux to insure that \sum_k Y_k V_k = 0.
            for (size_t k = 0; k < m_nsp; k++) {
                m_flux(k,j) += sum*Y(x,k,j);
            }
        }
    }
 
    if (m_do_soret) {
        for (size_t m = j0; m < j1; m++) {
            double gradlogT = 2.0 * (T(x,m+1) - T(x,m)) /
                              ((T(x,m+1) + T(x,m)) * (z(m+1) - z(m)));
            for (size_t k = 0; k < m_nsp; k++) {
                m_flux(k,m) -= m_dthermal(k,m)*gradlogT;
            }
        }
    }
}
 
void Flow1D::computeRadiation(double* x, size_t jmin, size_t jmax)
{
    // Variable definitions for the Planck absorption coefficient and the
    // radiation calculation:
    double k_P_ref = 1.0*OneAtm;
 
    // Polynomial coefficients:
    const double c_H2O[6] = {-0.23093, -1.12390, 9.41530, -2.99880,
                                    0.51382, -1.86840e-5};
    const double c_CO2[6] = {18.741, -121.310, 273.500, -194.050,
                                    56.310, -5.8169};
 
    // Calculation of the two boundary values
    double boundary_Rad_left = m_epsilon_left * StefanBoltz * pow(T(x, 0), 4);
    double boundary_Rad_right = m_epsilon_right * StefanBoltz * pow(T(x, m_points - 1), 4);
 
    for (size_t j = jmin; j < jmax; j++) {
        // calculation of the mean Planck absorption coefficient
        double k_P = 0;
        // Absorption coefficient for H2O
        if (m_kRadiating[1] != npos) {
            double k_P_H2O = 0;
            for (size_t n = 0; n <= 5; n++) {
                k_P_H2O += c_H2O[n] * pow(1000 / T(x, j), (double) n);
            }
            k_P_H2O /= k_P_ref;
            k_P += m_press * X(x, m_kRadiating[1], j) * k_P_H2O;
        }
        // Absorption coefficient for CO2
        if (m_kRadiating[0] != npos) {
            double k_P_CO2 = 0;
            for (size_t n = 0; n <= 5; n++) {
                k_P_CO2 += c_CO2[n] * pow(1000 / T(x, j), (double) n);
            }
            k_P_CO2 /= k_P_ref;
            k_P += m_press * X(x, m_kRadiating[0], j) * k_P_CO2;
        }
 
        // Calculation of the radiative heat loss term
        double radiative_heat_loss = 2 * k_P *(2 * StefanBoltz * pow(T(x, j), 4)
                                     - boundary_Rad_left - boundary_Rad_right);
 
        // set the radiative heat loss vector
        m_qdotRadiation[j] = radiative_heat_loss;
    }
}
 
void Flow1D::evalContinuity(double* x, double* rsd, int* diag,
                            double rdt, size_t jmin, size_t jmax)
{
    // The left boundary has the same form for all cases.
    if (jmin == 0) { // left boundary
        rsd[index(c_offset_U,jmin)] = -(rho_u(x,jmin + 1) - rho_u(x,jmin))/m_dz[jmin]
                                      -(density(jmin + 1)*V(x,jmin + 1)
                                      + density(jmin)*V(x,jmin));
 
        diag[index(c_offset_U,jmin)] = 0; // Algebraic constraint
    }
 
    if (jmax == m_points - 1) { // right boundary
        if (m_usesLambda) { // axisymmetric flow
            rsd[index(c_offset_U, jmax)] = rho_u(x, jmax);
        } else { // right boundary (same for unstrained/free-flow)
            rsd[index(c_offset_U, jmax)] = rho_u(x, jmax) - rho_u(x, jmax - 1);
        }
        diag[index(c_offset_U, jmax)] = 0; // Algebraic constraint
    }
 
    // j0 and j1 are constrained to only interior points
    size_t j0 = std::max<size_t>(jmin, 1);
    size_t j1 = std::min(jmax, m_points - 2);
    if (m_usesLambda) { // "axisymmetric-flow"
        for (size_t j = j0; j <= j1; j++) { // interior points
            // For "axisymmetric-flow", the continuity equation  propagates the
            // mass flow rate information to the left (j+1 -> j) from the value
            // specified at the right boundary. The lambda information propagates
            // in the opposite direction.
            rsd[index(c_offset_U,j)] = -(rho_u(x,j+1) - rho_u(x,j))/m_dz[j]
                                       -(density(j+1)*V(x,j+1) + density(j)*V(x,j));
 
            diag[index(c_offset_U, j)] = 0; // Algebraic constraint
        }
    } else if (m_isFree) { // "free-flow"
        for (size_t j = j0; j <= j1; j++) {
            // terms involving V are zero as V=0 by definition
            if (grid(j) > m_zfixed) {
                rsd[index(c_offset_U,j)] = -(rho_u(x,j) - rho_u(x,j-1))/m_dz[j-1];
            } else if (grid(j) == m_zfixed) {
                if (m_do_energy[j]) {
                    rsd[index(c_offset_U,j)] = (T(x,j) - m_tfixed);
                } else {
                    rsd[index(c_offset_U,j)] = (rho_u(x,j) - m_rho[0]*0.3); // why 0.3?
                }
            } else { // grid(j < m_zfixed
                rsd[index(c_offset_U,j)] = -(rho_u(x,j+1) - rho_u(x,j))/m_dz[j];
            }
            diag[index(c_offset_U, j)] = 0; // Algebraic constraint
        }
    } else { // "unstrained-flow" (fixed mass flow rate)
        for (size_t j = j0; j <= j1; j++) {
            rsd[index(c_offset_U, j)] = rho_u(x, j) - rho_u(x, j - 1);
            diag[index(c_offset_U, j)] = 0; // Algebraic constraint
        }
    }
}
 
void Flow1D::evalMomentum(double* x, double* rsd, int* diag,
                          double rdt, size_t jmin, size_t jmax)
{
    if (!m_usesLambda) { //disable this equation
        for (size_t j = jmin; j <= jmax; j++) {
            rsd[index(c_offset_V, j)] = V(x, j);
            diag[index(c_offset_V, j)] = 0;
        }
        return;
    }
 
    if (jmin == 0) { // left boundary
        rsd[index(c_offset_V,jmin)] = V(x,jmin);
    }
 
    if (jmax == m_points - 1) { // right boundary
        rsd[index(c_offset_V,jmax)] = V(x,jmax);
        diag[index(c_offset_V,jmax)] = 0;
    }
 
    // j0 and j1 are constrained to only interior points
    size_t j0 = std::max<size_t>(jmin, 1);
    size_t j1 = std::min(jmax, m_points - 2);
    for (size_t j = j0; j <= j1; j++) { // interior points
        rsd[index(c_offset_V,j)] = (shear(x, j) - lambda(x, j)
                                    - rho_u(x, j) * dVdz(x, j)
                                    - m_rho[j] * V(x, j) * V(x, j)) / m_rho[j]
                                   - rdt * (V(x, j) - V_prev(j));
        diag[index(c_offset_V, j)] = 1;
    }
}
 
void Flow1D::evalLambda(double* x, double* rsd, int* diag,
                        double rdt, size_t jmin, size_t jmax)
{
    if (!m_usesLambda) { // disable this equation
        for (size_t j = jmin; j <= jmax; j++) {
            rsd[index(c_offset_L, j)] = lambda(x, j);
            diag[index(c_offset_L, j)] = 0;
        }
        return;
    }
 
    if (jmin == 0) { // left boundary
        if (m_twoPointControl) {
            rsd[index(c_offset_L, jmin)] = lambda(x,jmin+1) - lambda(x,jmin);
        } else {
            rsd[index(c_offset_L, jmin)] = -rho_u(x, jmin);
        }
    }
 
    if (jmax == m_points - 1) { // right boundary
        rsd[index(c_offset_L, jmax)] = lambda(x, jmax) - lambda(x, jmax-1);
        diag[index(c_offset_L, jmax)] = 0;
    }
 
    // j0 and j1 are constrained to only interior points
    size_t j0 = std::max<size_t>(jmin, 1);
    size_t j1 = std::min(jmax, m_points - 2);
    for (size_t j = j0; j <= j1; j++) { // interior points
        if (m_twoPointControl) {
            if (grid(j) == m_zLeft) {
                rsd[index(c_offset_L, j)] = T(x,j) - m_tLeft;
            } else if (grid(j) > m_zLeft) {
                rsd[index(c_offset_L, j)] = lambda(x,j) - lambda(x,j-1);
            } else if (grid(j) < m_zLeft) {
                rsd[index(c_offset_L, j)] = lambda(x,j+1) - lambda(x,j);
            }
        } else {
            rsd[index(c_offset_L, j)] = lambda(x,j) - lambda(x,j-1);
        }
        diag[index(c_offset_L, j)] = 0;
    }
}
 
void Flow1D::evalEnergy(double* x, double* rsd, int* diag,
                        double rdt, size_t jmin, size_t jmax)
{
    if (jmin == 0) { // left boundary
        rsd[index(c_offset_T,jmin)] = T(x,jmin);
    }
 
    if (jmax == m_points - 1) { // right boundary
        rsd[index(c_offset_T, jmax)] = T(x,jmax);
    }
 
    // j0 and j1 are constrained to only interior points
    size_t j0 = std::max<size_t>(jmin, 1);
    size_t j1 = std::min(jmax, m_points - 2);
    for (size_t j = j0; j <= j1; j++) {
        if (m_do_energy[j]) {
            grad_hk(x, j);
            double sum = 0.0;
            for (size_t k = 0; k < m_nsp; k++) {
                double flxk = 0.5*(m_flux(k,j-1) + m_flux(k,j));
                sum += m_wdot(k,j)*m_hk(k,j);
                sum += flxk * m_dhk_dz(k,j) / m_wt[k];
            }
 
            rsd[index(c_offset_T, j)] = - m_cp[j]*rho_u(x,j)*dTdz(x,j)
                                        - divHeatFlux(x,j) - sum;
            rsd[index(c_offset_T, j)] /= (m_rho[j]*m_cp[j]);
            rsd[index(c_offset_T, j)] -= rdt*(T(x,j) - T_prev(j));
            rsd[index(c_offset_T, j)] -= (m_qdotRadiation[j] / (m_rho[j] * m_cp[j]));
            diag[index(c_offset_T, j)] = 1;
        } else {
            // residual equations if the energy equation is disabled
            rsd[index(c_offset_T, j)] = T(x,j) - T_fixed(j);
            diag[index(c_offset_T, j)] = 0;
        }
    }
}
 
void Flow1D::evalUo(double* x, double* rsd, int* diag,
                    double rdt, size_t jmin, size_t jmax)
{
    if (!m_twoPointControl) { // disable this equation
        for (size_t j = jmin; j <= jmax; j++) {
            rsd[index(c_offset_Uo, j)] = Uo(x, j);
            diag[index(c_offset_Uo, j)] = 0;
        }
        return;
    }
 
    if (jmin == 0) { // left boundary
        rsd[index(c_offset_Uo, jmin)] = Uo(x,jmin+1) - Uo(x,jmin);
        diag[index(c_offset_Uo, jmin)] = 0;
    }
 
    if (jmax == m_points - 1) { // right boundary
        if(m_twoPointControl) {
            rsd[index(c_offset_Uo, jmax)] = Uo(x,jmax) - Uo(x,jmax-1);
        }
        diag[index(c_offset_Uo, jmax)] = 0;
    }
 
    // j0 and j1 are constrained to only interior points
    size_t j0 = std::max<size_t>(jmin, 1);
    size_t j1 = std::min(jmax, m_points - 2);
    for (size_t j = j0; j <= j1; j++) { // interior points
        if (m_twoPointControl) {
            if (grid(j) == m_zRight) {
                rsd[index(c_offset_Uo, j)] = T(x,j) - m_tRight;
            } else if (grid(j) > m_zRight) {
                rsd[index(c_offset_Uo, j)] = Uo(x,j) - Uo(x,j-1);
            } else if (grid(j) < m_zRight) {
                rsd[index(c_offset_Uo, j)] = Uo(x,j+1) - Uo(x,j);
            }
        } else {
            rsd[index(c_offset_Uo, j)] = Uo(x,j+1) - Uo(x,j);
        }
        diag[index(c_offset_Uo, j)] = 0;
    }
}
 
void Flow1D::evalSpecies(double* x, double* rsd, int* diag,
                         double rdt, size_t jmin, size_t jmax)
{
    if (jmin == 0) { // left boundary
        double sum = 0.0;
        for (size_t k = 0; k < m_nsp; k++) {
            sum += Y(x,k,jmin);
            rsd[index(c_offset_Y + k, jmin)] = -(m_flux(k,jmin) +
                                                rho_u(x,jmin) * Y(x,k,jmin));
        }
        rsd[index(c_offset_Y + leftExcessSpecies(), jmin)] = 1.0 - sum;
    }
 
    if (jmax == m_points - 1) { // right boundary
        double sum = 0.0;
        for (size_t k = 0; k < m_nsp; k++) {
            sum += Y(x,k,jmax);
            rsd[index(k+c_offset_Y,jmax)] = m_flux(k,jmax-1) +
                                            rho_u(x,jmax)*Y(x,k,jmax);
        }
        rsd[index(c_offset_Y + rightExcessSpecies(), jmax)] = 1.0 - sum;
        diag[index(c_offset_Y + rightExcessSpecies(), jmax)] = 0;
    }
 
    // j0 and j1 are constrained to only interior points
    size_t j0 = std::max<size_t>(jmin, 1);
    size_t j1 = std::min(jmax, m_points - 2);
    for (size_t j = j0; j <= j1; j++) {
        for (size_t k = 0; k < m_nsp; k++) {
            double convec = rho_u(x,j)*dYdz(x,k,j);
            double diffus = 2.0*(m_flux(k,j) - m_flux(k,j-1)) / (z(j+1) - z(j-1));
            rsd[index(c_offset_Y + k, j)] = (m_wt[k]*m_wdot(k,j)
                                             - convec - diffus)/m_rho[j]
                                            - rdt*(Y(x,k,j) - Y_prev(k,j));
            diag[index(c_offset_Y + k, j)] = 1;
        }
    }
}
 
void Flow1D::evalElectricField(double* x, double* rsd, int* diag,
                               double rdt, size_t jmin, size_t jmax)
{
    for (size_t j = jmin; j <= jmax; j++) {
        // The same value is used for left/right/interior points
        rsd[index(c_offset_E, j)] = x[index(c_offset_E, j)];
    }
}
 
void Flow1D::evalContinuity(size_t j, double* x, double* rsd, int* diag, double rdt)
{
    throw CanteraError("Flow1D::evalContinuity",
        "Overloaded by StFlow; to be removed after Cantera 3.1");
}
 
void Flow1D::show(const double* x)
{
    writelog("    Pressure:  {:10.4g} Pa\n", m_press);
 
    Domain1D::show(x);
 
    if (m_do_radiation) {
        writeline('-', 79, false, true);
        writelog("\n          z      radiative heat loss");
        writeline('-', 79, false, true);
        for (size_t j = 0; j < m_points; j++) {
            writelog("\n {:10.4g}        {:10.4g}", m_z[j], m_qdotRadiation[j]);
        }
        writelog("\n");
    }
}
 
string Flow1D::componentName(size_t n) const
{
    switch (n) {
    case c_offset_U:
        return "velocity";
    case c_offset_V:
        return "spread_rate";
    case c_offset_T:
        return "T";
    case c_offset_L:
        return "lambda";
    case c_offset_E:
        return "eField";
    case c_offset_Uo:
        return "Uo";
    default:
        if (n >= c_offset_Y && n < (c_offset_Y + m_nsp)) {
            return m_thermo->speciesName(n - c_offset_Y);
        } else {
            return "<unknown>";
        }
    }
}
 
size_t Flow1D::componentIndex(const string& name) const
{
    if (name=="velocity") {
        return c_offset_U;
    } else if (name=="spread_rate") {
        return c_offset_V;
    } else if (name=="T") {
        return c_offset_T;
    } else if (name=="lambda") {
        return c_offset_L;
    } else if (name == "eField") {
        return c_offset_E;
    } else if (name == "Uo") {
        return c_offset_Uo;
    } else {
        for (size_t n=c_offset_Y; n<m_nsp+c_offset_Y; n++) {
            if (componentName(n)==name) {
                return n;
            }
        }
        throw CanteraError("Flow1D1D::componentIndex",
                           "no component named " + name);
    }
}
 
bool Flow1D::componentActive(size_t n) const
{
    switch (n) {
    case c_offset_V: // spread_rate
        return m_usesLambda;
    case c_offset_L: // lambda
        return m_usesLambda;
    case c_offset_E: // eField
        return false;
    case c_offset_Uo: // oxidizer velocity for two-point control
        return twoPointControlEnabled();
    default:
        return true;
    }
}
 
AnyMap Flow1D::getMeta() const
{
    AnyMap state = Domain1D::getMeta();
    state["transport-model"] = m_trans->transportModel();
 
    state["phase"]["name"] = m_thermo->name();
    AnyValue source = m_thermo->input().getMetadata("filename");
    state["phase"]["source"] = source.empty() ? "<unknown>" : source.asString();
 
    state["radiation-enabled"] = m_do_radiation;
    if (m_do_radiation) {
        state["emissivity-left"] = m_epsilon_left;
        state["emissivity-right"] = m_epsilon_right;
    }
 
    set<bool> energy_flags(m_do_energy.begin(), m_do_energy.end());
    if (energy_flags.size() == 1) {
        state["energy-enabled"] = m_do_energy[0];
    } else {
        state["energy-enabled"] = m_do_energy;
    }
 
    state["Soret-enabled"] = m_do_soret;
 
    state["flux-gradient-basis"] = static_cast<long int>(m_fluxGradientBasis);
 
    set<bool> species_flags(m_do_species.begin(), m_do_species.end());
    if (species_flags.size() == 1) {
        state["species-enabled"] = m_do_species[0];
    } else {
        for (size_t k = 0; k < m_nsp; k++) {
            state["species-enabled"][m_thermo->speciesName(k)] = m_do_species[k];
        }
    }
 
    state["refine-criteria"]["ratio"] = m_refiner->maxRatio();
    state["refine-criteria"]["slope"] = m_refiner->maxDelta();
    state["refine-criteria"]["curve"] = m_refiner->maxSlope();
    state["refine-criteria"]["prune"] = m_refiner->prune();
    state["refine-criteria"]["grid-min"] = m_refiner->gridMin();
    state["refine-criteria"]["max-points"] =
        static_cast<long int>(m_refiner->maxPoints());
 
    if (m_zfixed != Undef) {
        state["fixed-point"]["location"] = m_zfixed;
        state["fixed-point"]["temperature"] = m_tfixed;
    }
 
    // Two-point control meta data
    if (m_twoPointControl) {
        state["continuation-method"]["type"] = "two-point";
        state["continuation-method"]["left-location"] = m_zLeft;
        state["continuation-method"]["right-location"] = m_zRight;
        state["continuation-method"]["left-temperature"] = m_tLeft;
        state["continuation-method"]["right-temperature"] = m_tRight;
    }
 
    return state;
}
 
shared_ptr<SolutionArray> Flow1D::asArray(const double* soln) const
{
    auto arr = SolutionArray::create(
        m_solution, static_cast<int>(nPoints()), getMeta());
    arr->addExtra("grid", false); // leading entry
    AnyValue value;
    value = m_z;
    arr->setComponent("grid", value);
    vector<double> data(nPoints());
    for (size_t i = 0; i < nComponents(); i++) {
        if (componentActive(i)) {
            auto name = componentName(i);
            for (size_t j = 0; j < nPoints(); j++) {
                data[j] = soln[index(i, j)];
            }
            if (!arr->hasComponent(name)) {
                arr->addExtra(name, componentIndex(name) > c_offset_Y);
            }
            value = data;
            arr->setComponent(name, value);
        }
    }
    value = m_rho;
    arr->setComponent("D", value); // use density rather than pressure
 
    if (m_do_radiation) {
        arr->addExtra("radiative-heat-loss", true); // add at end
        value = m_qdotRadiation;
        arr->setComponent("radiative-heat-loss", value);
    }
 
    return arr;
}
 
void Flow1D::fromArray(SolutionArray& arr, double* soln)
{
    Domain1D::setMeta(arr.meta());
    arr.setLoc(0);
    auto phase = arr.thermo();
    m_press = phase->pressure();
 
    const auto grid = arr.getComponent("grid").as<vector<double>>();
    setupGrid(nPoints(), &grid[0]);
 
    for (size_t i = 0; i < nComponents(); i++) {
        if (!componentActive(i)) {
            continue;
        }
        string name = componentName(i);
        if (arr.hasComponent(name)) {
            const vector<double> data = arr.getComponent(name).as<vector<double>>();
            for (size_t j = 0; j < nPoints(); j++) {
                soln[index(i,j)] = data[j];
            }
        } else {
            warn_user("Flow1D::fromArray", "Saved state does not contain values for "
                "component '{}' in domain '{}'.", name, id());
        }
    }
 
    updateProperties(npos, soln + loc(), 0, m_points - 1);
    setMeta(arr.meta());
}
 
void Flow1D::setMeta(const AnyMap& state)
{
    if (state.hasKey("energy-enabled")) {
        const AnyValue& ee = state["energy-enabled"];
        if (ee.isScalar()) {
            m_do_energy.assign(nPoints(), ee.asBool());
        } else {
            m_do_energy = ee.asVector<bool>(nPoints());
        }
    }
 
    setTransportModel(state.getString("transport-model", "mixture-averaged"));
 
    if (state.hasKey("Soret-enabled")) {
        m_do_soret = state["Soret-enabled"].asBool();
    }
 
    if (state.hasKey("flux-gradient-basis")) {
        m_fluxGradientBasis = static_cast<ThermoBasis>(
                state["flux-gradient-basis"].asInt());
    }
 
    if (state.hasKey("species-enabled")) {
        const AnyValue& se = state["species-enabled"];
        if (se.isScalar()) {
            m_do_species.assign(m_thermo->nSpecies(), se.asBool());
        } else {
            m_do_species = se.asVector<bool>(m_thermo->nSpecies());
        }
    }
 
    if (state.hasKey("radiation-enabled")) {
        m_do_radiation = state["radiation-enabled"].asBool();
        if (m_do_radiation) {
            m_epsilon_left = state["emissivity-left"].asDouble();
            m_epsilon_right = state["emissivity-right"].asDouble();
        }
    }
 
    if (state.hasKey("refine-criteria")) {
        const AnyMap& criteria = state["refine-criteria"].as<AnyMap>();
        double ratio = criteria.getDouble("ratio", m_refiner->maxRatio());
        double slope = criteria.getDouble("slope", m_refiner->maxDelta());
        double curve = criteria.getDouble("curve", m_refiner->maxSlope());
        double prune = criteria.getDouble("prune", m_refiner->prune());
        m_refiner->setCriteria(ratio, slope, curve, prune);
 
        if (criteria.hasKey("grid-min")) {
            m_refiner->setGridMin(criteria["grid-min"].asDouble());
        }
        if (criteria.hasKey("max-points")) {
            m_refiner->setMaxPoints(criteria["max-points"].asInt());
        }
    }
 
    if (state.hasKey("fixed-point")) {
        m_zfixed = state["fixed-point"]["location"].asDouble();
        m_tfixed = state["fixed-point"]["temperature"].asDouble();
    }
 
    // Two-point control meta data
    if (state.hasKey("continuation-method")) {
        const AnyMap& cm = state["continuation-method"].as<AnyMap>();
        if (cm["type"] == "two-point") {
            m_twoPointControl = true;
            m_zLeft = cm["left-location"].asDouble();
            m_zRight = cm["right-location"].asDouble();
            m_tLeft = cm["left-temperature"].asDouble();
            m_tRight = cm["right-temperature"].asDouble();
        } else {
            warn_user("Flow1D::setMeta", "Unknown continuation method '{}'.",
                cm["type"].asString());
        }
    }
}
 
void Flow1D::solveEnergyEqn(size_t j)
{
    bool changed = false;
    if (j == npos) {
        for (size_t i = 0; i < m_points; i++) {
            if (!m_do_energy[i]) {
                changed = true;
            }
            m_do_energy[i] = true;
        }
    } else {
        if (!m_do_energy[j]) {
            changed = true;
        }
        m_do_energy[j] = true;
    }
    m_refiner->setActive(c_offset_U, true);
    m_refiner->setActive(c_offset_V, true);
    m_refiner->setActive(c_offset_T, true);
    if (changed) {
        needJacUpdate();
    }
}
 
size_t Flow1D::getSolvingStage() const
{
    throw NotImplementedError("Flow1D::getSolvingStage",
        "Not used by '{}' objects.", type());
}
 
void Flow1D::setSolvingStage(const size_t stage)
{
    throw NotImplementedError("Flow1D::setSolvingStage",
        "Not used by '{}' objects.", type());
}
 
void Flow1D::solveElectricField(size_t j)
{
    throw NotImplementedError("Flow1D::solveElectricField",
        "Not used by '{}' objects.", type());
}
 
void Flow1D::fixElectricField(size_t j)
{
    throw NotImplementedError("Flow1D::fixElectricField",
        "Not used by '{}' objects.", type());
}
 
bool Flow1D::doElectricField(size_t j) const
{
    throw NotImplementedError("Flow1D::doElectricField",
        "Not used by '{}' objects.", type());
}
 
void Flow1D::setBoundaryEmissivities(double e_left, double e_right)
{
    if (e_left < 0 || e_left > 1) {
        throw CanteraError("Flow1D::setBoundaryEmissivities",
            "The left boundary emissivity must be between 0.0 and 1.0!");
    } else if (e_right < 0 || e_right > 1) {
        throw CanteraError("Flow1D::setBoundaryEmissivities",
            "The right boundary emissivity must be between 0.0 and 1.0!");
    } else {
        m_epsilon_left = e_left;
        m_epsilon_right = e_right;
    }
}
 
void Flow1D::fixTemperature(size_t j)
{
    bool changed = false;
    if (j == npos) {
        for (size_t i = 0; i < m_points; i++) {
            if (m_do_energy[i]) {
                changed = true;
            }
            m_do_energy[i] = false;
        }
    } else {
        if (m_do_energy[j]) {
            changed = true;
        }
        m_do_energy[j] = false;
    }
    m_refiner->setActive(c_offset_U, false);
    m_refiner->setActive(c_offset_V, false);
    m_refiner->setActive(c_offset_T, false);
    if (changed) {
        needJacUpdate();
    }
}
 
void Flow1D::grad_hk(const double* x, size_t j)
{
    for(size_t k = 0; k < m_nsp; k++) {
        if (u(x, j) > 0.0) {
            m_dhk_dz(k,j) = (m_hk(k,j) - m_hk(k,j-1)) / m_dz[j - 1];
        }
        else {
            m_dhk_dz(k,j) = (m_hk(k,j+1) - m_hk(k,j)) / m_dz[j];
        }
    }
}
 
// Two-point control functions
double Flow1D::leftControlPointTemperature() const
{
    if (m_twoPointControl) {
        if (m_zLeft != Undef) {
            return m_tLeft;
        } else {
            throw CanteraError("Flow1D::leftControlPointTemperature",
                "Invalid operation: left control point location is not set");
        }
    } else {
        throw CanteraError("Flow1D::leftControlPointTemperature",
                "Invalid operation: two-point control is not enabled.");
    }
}
 
double Flow1D::leftControlPointCoordinate() const
{
    if (m_twoPointControl) {
        if (m_zLeft != Undef) {
            return m_zLeft;
        } else {
            throw CanteraError("Flow1D::leftControlPointCoordinate",
                "Invalid operation: left control point location is not set");
        }
    } else {
        throw CanteraError("Flow1D::leftControlPointCoordinate",
                "Invalid operation: two-point control is not enabled.");
    }
}
 
void Flow1D::setLeftControlPointTemperature(double temperature)
{
    if (m_twoPointControl) {
        if (m_zLeft != Undef) {
            m_tLeft = temperature;
        } else {
            throw CanteraError("Flow1D::setLeftControlPointTemperature",
                "Invalid operation: left control point location is not set");
        }
    } else {
        throw CanteraError("Flow1D::setLeftControlPointTemperature",
                "Invalid operation: two-point control is not enabled.");
    }
}
 
void Flow1D::setLeftControlPointCoordinate(double z_left)
{
    if (m_twoPointControl) {
            m_zLeft = z_left;
    } else {
        throw CanteraError("Flow1D::setLeftControlPointCoordinate",
                "Invalid operation: two-point control is not enabled.");
    }
}
 
double Flow1D::rightControlPointTemperature() const
{
    if (m_twoPointControl) {
        if (m_zRight != Undef) {
            return m_tRight;
        } else {
            throw CanteraError("Flow1D::rightControlPointTemperature",
                "Invalid operation: right control point location is not set");
        }
    } else {
        throw CanteraError("Flow1D::rightControlPointTemperature",
                "Invalid operation: two-point control is not enabled.");
    }
}
 
double Flow1D::rightControlPointCoordinate() const
{
    if (m_twoPointControl) {
        if (m_zRight != Undef) {
            return m_zRight;
        } else {
            throw CanteraError("Flow1D::rightControlPointCoordinate",
                "Invalid operation: right control point location is not set");
        }
    } else {
        throw CanteraError("Flow1D::rightControlPointCoordinate",
                "Invalid operation: two-point control is not enabled.");
    }
}
 
void Flow1D::setRightControlPointTemperature(double temperature)
{
    if (m_twoPointControl) {
        if (m_zRight != Undef) {
            m_tRight = temperature;
        } else {
            throw CanteraError("Flow1D::setRightControlPointTemperature",
                "Invalid operation: right control point location is not set");
        }
    } else {
        throw CanteraError("Flow1D::setRightControlPointTemperature",
                "Invalid operation: two-point control is not enabled.");
    }
}
 
void Flow1D::setRightControlPointCoordinate(double z_right)
{
    if (m_twoPointControl) {
            m_zRight = z_right;
    } else {
        throw CanteraError("Flow1D::setRightControlPointCoordinate",
                "Invalid operation: two-point control is not enabled.");
    }
}
 
void Flow1D::enableTwoPointControl(bool twoPointControl)
{
    if (isStrained()) {
        m_twoPointControl = twoPointControl;
    } else {
        throw CanteraError("Flow1D::enableTwoPointControl",
            "Invalid operation: two-point control can only be used"
            "with axisymmetric flames.");
    }
}
 
} // namespace