C++ Kinetics::surfacePhaseIndex方法代码示例

double Reactor::evalSurfaces(double t, double* ydot)
{
    const vector_fp& mw = m_thermo->molecularWeights();
    fill(m_sdot.begin(), m_sdot.end(), 0.0);
    size_t loc = 0; // offset into ydot
    double mdot_surf = 0.0; // net mass flux from surface

    for (size_t i = 0; i < m_wall.size(); i++) {
        Kinetics* kin = m_wall[i]->kinetics(m_lr[i]);
        SurfPhase* surf = m_wall[i]->surface(m_lr[i]);
        if (surf && kin) {
            double rs0 = 1.0/surf->siteDensity();
            size_t nk = surf->nSpecies();
            double sum = 0.0;
            surf->setTemperature(m_state[0]);
            m_wall[i]->syncCoverages(m_lr[i]);
            kin->getNetProductionRates(&m_work[0]);
            size_t ns = kin->surfacePhaseIndex();
            size_t surfloc = kin->kineticsSpeciesIndex(0,ns);
            for (size_t k = 1; k < nk; k++) {
                ydot[loc + k] = m_work[surfloc+k]*rs0*surf->size(k);
                sum -= ydot[loc + k];
            }
            ydot[loc] = sum;
            loc += nk;

            double wallarea = m_wall[i]->area();
            for (size_t k = 0; k < m_nsp; k++) {
                m_sdot[k] += m_work[k]*wallarea;
                mdot_surf += m_sdot[k] * mw[k];
            }
        }
    }
    return mdot_surf;
}

void IdealGasReactor::evalEqs(doublereal time, doublereal* y,
                      doublereal* ydot, doublereal* params)
{
    m_thermo->restoreState(m_state);

    // process sensitivity parameters
    if (params) {
        size_t npar = m_pnum.size();
        for (size_t n = 0; n < npar; n++) {
            double mult = m_kin->multiplier(m_pnum[n]);
            m_kin->setMultiplier(m_pnum[n], mult*params[n]);
        }
        size_t ploc = npar;
        for (size_t m = 0; m < m_nwalls; m++) {
            if (m_nsens_wall[m] > 0) {
                m_wall[m]->setSensitivityParameters(m_lr[m], params + ploc);
                ploc += m_nsens_wall[m];
            }
        }
    }

    m_vdot = 0.0;
    m_Q    = 0.0;
    double mcvdTdt = 0.0; // m * c_v * dT/dt
    double dmdt = 0.0; // dm/dt (gas phase)
    double* dYdt = ydot + 3;

    m_thermo->getPartialMolarIntEnergies(&m_uk[0]);

    // compute wall terms
    size_t loc = m_nsp+3;
    fill(m_sdot.begin(), m_sdot.end(), 0.0);
    for (size_t i = 0; i < m_nwalls; i++) {
        int lr = 1 - 2*m_lr[i];
        double vdot = lr*m_wall[i]->vdot(time);
        m_vdot += vdot;
        m_Q += lr*m_wall[i]->Q(time);
        Kinetics* kin = m_wall[i]->kinetics(m_lr[i]);
        SurfPhase* surf = m_wall[i]->surface(m_lr[i]);
        if (surf && kin) {
            double rs0 = 1.0/surf->siteDensity();
            size_t nk = surf->nSpecies();
            double sum = 0.0;
            surf->setTemperature(m_state[0]);
            m_wall[i]->syncCoverages(m_lr[i]);
            kin->getNetProductionRates(DATA_PTR(m_work));
            size_t ns = kin->surfacePhaseIndex();
            size_t surfloc = kin->kineticsSpeciesIndex(0,ns);
            for (size_t k = 1; k < nk; k++) {
                ydot[loc + k] = m_work[surfloc+k]*rs0*surf->size(k);
                sum -= ydot[loc + k];
            }
            ydot[loc] = sum;
            loc += nk;

            double wallarea = m_wall[i]->area();
            for (size_t k = 0; k < m_nsp; k++) {
                m_sdot[k] += m_work[k]*wallarea;
            }
        }
    }

    const vector_fp& mw = m_thermo->molecularWeights();
    const doublereal* Y = m_thermo->massFractions();

    if (m_chem) {
        m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot"
    }

    double mdot_surf = 0.0; // net mass flux from surfaces
    for (size_t k = 0; k < m_nsp; k++) {
        // production in gas phase and from surfaces
        dYdt[k] = (m_wdot[k] * m_vol + m_sdot[k]) * mw[k] / m_mass;
        mdot_surf += m_sdot[k] * mw[k];
    }
    dmdt += mdot_surf;

    // compression work and external heat transfer
    mcvdTdt += - m_pressure * m_vdot - m_Q;

    for (size_t n = 0; n < m_nsp; n++) {
        // heat release from gas phase and surface reations
        mcvdTdt -= m_wdot[n] * m_uk[n] * m_vol;
        mcvdTdt -= m_sdot[n] * m_uk[n];
        // dilution by net surface mass flux
        dYdt[n] -= Y[n] * mdot_surf / m_mass;
    }

    // add terms for open system
    if (m_open) {
        // outlets
        for (size_t i = 0; i < m_nOutlets; i++) {
            double mdot_out = m_outlet[i]->massFlowRate(time);
            dmdt -= mdot_out; // mass flow out of system
            mcvdTdt -= mdot_out * m_pressure * m_vol / m_mass; // flow work
        }

        // inlets
        for (size_t i = 0; i < m_nInlets; i++) {
            double mdot_in = m_inlet[i]->massFlowRate(time);
//.........这里部分代码省略.........

/*
 * Called by the integrator to evaluate ydot given y at time 'time'.
 */
void Reactor::evalEqs(doublereal time, doublereal* y,
                      doublereal* ydot, doublereal* params)
{
    m_time = time;
    m_thermo->restoreState(m_state);

    // process sensitivity parameters
    if (params) {
        size_t npar = m_pnum.size();
        for (size_t n = 0; n < npar; n++) {
            double mult = m_kin->multiplier(m_pnum[n]);
            m_kin->setMultiplier(m_pnum[n], mult*params[n]);
        }
        size_t ploc = npar;
        for (size_t m = 0; m < m_nwalls; m++) {
            if (m_nsens_wall[m] > 0) {
                m_wall[m]->setSensitivityParameters(m_lr[m], params + ploc);
                ploc += m_nsens_wall[m];
            }
        }
    }

    m_vdot = 0.0;
    m_Q    = 0.0;

    // compute wall terms
    size_t loc = m_nsp+2;
    fill(m_sdot.begin(), m_sdot.end(), 0.0);
    for (size_t i = 0; i < m_nwalls; i++) {
        int lr = 1 - 2*m_lr[i];
        double vdot = lr*m_wall[i]->vdot(time);
        m_vdot += vdot;
        m_Q += lr*m_wall[i]->Q(time);
        Kinetics* kin = m_wall[i]->kinetics(m_lr[i]);
        SurfPhase* surf = m_wall[i]->surface(m_lr[i]);
        if (surf && kin) {
            double rs0 = 1.0/surf->siteDensity();
            size_t nk = surf->nSpecies();
            double sum = 0.0;
            surf->setTemperature(m_state[0]);
            m_wall[i]->syncCoverages(m_lr[i]);
            kin->getNetProductionRates(DATA_PTR(m_work));
            size_t ns = kin->surfacePhaseIndex();
            size_t surfloc = kin->kineticsSpeciesIndex(0,ns);
            for (size_t k = 1; k < nk; k++) {
                ydot[loc + k] = m_work[surfloc+k]*rs0*surf->size(k);
                sum -= ydot[loc + k];
            }
            ydot[loc] = sum;
            loc += nk;

            double wallarea = m_wall[i]->area();
            for (size_t k = 0; k < m_nsp; k++) {
                m_sdot[k] += m_work[k]*wallarea;
            }
        }
    }

    // volume equation
    ydot[1] = m_vdot;

    /* species equations
     *  Equation is:
     *  \dot M_k = \hat W_k \dot\omega_k + \dot m_{in} Y_{k,in}
     *             - \dot m_{out} Y_{k} + A \dot s_k.
     */
    const vector_fp& mw = m_thermo->molecularWeights();
    if (m_chem) {
        m_kin->getNetProductionRates(ydot+2);   // "omega dot"
    } else {
        fill(ydot + 2, ydot + 2 + m_nsp, 0.0);
    }
    for (size_t n = 0; n < m_nsp; n++) {
        ydot[n+2] *= m_vol;     //           moles/s/m^3 -> moles/s
        ydot[n+2] += m_sdot[n];
        ydot[n+2] *= mw[n];
    }

    /*
     *  Energy equation.
     *  \f[
     *  \dot U = -P\dot V + A \dot q + \dot m_{in} h_{in}
     * - \dot m_{out} h.
     * \f]
     */
    if (m_energy) {
        ydot[0] = - m_thermo->pressure() * m_vdot - m_Q;
    } else {
        ydot[0] = 0.0;
    }

    // add terms for open system
    if (m_open) {
        const doublereal* mf = m_thermo->massFractions();
        doublereal enthalpy = m_thermo->enthalpy_mass();

        // outlets
//.........这里部分代码省略.........

void IdealGasConstPressureReactor::evalEqs(doublereal time, doublereal* y,
                                   doublereal* ydot, doublereal* params)
{
    size_t nk;
    m_thermo->restoreState(m_state);

    Kinetics* kin;
    size_t npar, ploc;
    double mult;

    // process sensitivity parameters
    if (params) {

        npar = m_pnum.size();
        for (size_t n = 0; n < npar; n++) {
            mult = m_kin->multiplier(m_pnum[n]);
            m_kin->setMultiplier(m_pnum[n], mult*params[n]);
        }
        ploc = npar;
        for (size_t m = 0; m < m_nwalls; m++) {
            if (m_nsens_wall[m] > 0) {
                m_wall[m]->setSensitivityParameters(m_lr[m], params + ploc);
                ploc += m_nsens_wall[m];
            }
        }
    }

    m_Q = 0.0;

    // compute wall terms
    doublereal rs0, sum, wallarea;
    double mcpdTdt = 0.0; // m * c_p * dT/dt
    double dmdt = 0.0; // dm/dt (gas phase)
    double* dYdt = ydot + 2;
    m_thermo->getPartialMolarEnthalpies(&m_hk[0]);

    SurfPhase* surf;
    size_t lr, ns, loc = m_nsp+2, surfloc;
    fill(m_sdot.begin(), m_sdot.end(), 0.0);
    for (size_t i = 0; i < m_nwalls; i++) {
        lr = 1 - 2*m_lr[i];
        m_Q += lr*m_wall[i]->Q(time);
        kin = m_wall[i]->kinetics(m_lr[i]);
        surf = m_wall[i]->surface(m_lr[i]);
        if (surf && kin) {
            rs0 = 1.0/surf->siteDensity();
            nk = surf->nSpecies();
            sum = 0.0;
            surf->setTemperature(m_state[0]);
            m_wall[i]->syncCoverages(m_lr[i]);
            kin->getNetProductionRates(DATA_PTR(m_work));
            ns = kin->surfacePhaseIndex();
            surfloc = kin->kineticsSpeciesIndex(0,ns);
            for (size_t k = 1; k < nk; k++) {
                ydot[loc + k] = m_work[surfloc+k]*rs0*surf->size(k);
                sum -= ydot[loc + k];
            }
            ydot[loc] = sum;
            loc += nk;

            wallarea = m_wall[i]->area();
            for (size_t k = 0; k < m_nsp; k++) {
                m_sdot[k] += m_work[k]*wallarea;
            }
        }
    }

    const vector_fp& mw = m_thermo->molecularWeights();
    const doublereal* Y = m_thermo->massFractions();

    if (m_chem) {
        m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot"
    }

    double mdot_surf = 0.0; // net mass flux from surface
    for (size_t k = 0; k < m_nsp; k++) {
        // production in gas phase and from surfaces
        dYdt[k] = (m_wdot[k] * m_vol + m_sdot[k]) * mw[k] / m_mass;
        mdot_surf += m_sdot[k] * mw[k];
    }
    dmdt += mdot_surf;

    // external heat transfer
    mcpdTdt -= m_Q;

    for (size_t n = 0; n < m_nsp; n++) {
        // heat release from gas phase and surface reations
        mcpdTdt -= m_wdot[n] * m_hk[n] * m_vol;
        mcpdTdt -= m_sdot[n] * m_hk[n];
        // dilution by net surface mass flux
        dYdt[n] -= Y[n] * mdot_surf / m_mass;
    }

    // add terms for open system
    if (m_open) {
        // outlets
        for (size_t i = 0; i < m_nOutlets; i++) {
            dmdt -= m_outlet[i]->massFlowRate(time); // mass flow out of system
        }

//.........这里部分代码省略.........