ReactorNet.cpp

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//! @file ReactorNet.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/zeroD/ReactorNet.h"
#include "cantera/zeroD/FlowDevice.h"
#include "cantera/zeroD/Wall.h"
 
#include <cstdio>
 
using namespace std;
 
namespace Cantera
{
 
ReactorNet::ReactorNet() :
    m_integ(newIntegrator("CVODE")),
    m_time(0.0), m_init(false), m_integrator_init(false),
    m_nv(0), m_rtol(1.0e-9), m_rtolsens(1.0e-4),
    m_atols(1.0e-15), m_atolsens(1.0e-6),
    m_maxstep(0.0), m_maxErrTestFails(0),
    m_verbose(false)
{
    suppressErrors(true);
 
    // use backward differencing, with a full Jacobian computed
    // numerically, and use a Newton linear iterator
    m_integ->setMethod(BDF_Method);
    m_integ->setProblemType(DENSE + NOJAC);
}
 
void ReactorNet::setInitialTime(double time)
{
    m_time = time;
    m_integrator_init = false;
}
 
void ReactorNet::setMaxTimeStep(double maxstep)
{
    m_maxstep = maxstep;
    m_init = false;
}
 
void ReactorNet::setMaxErrTestFails(int nmax)
{
    m_maxErrTestFails = nmax;
    m_init = false;
}
 
void ReactorNet::setTolerances(double rtol, double atol)
{
    if (rtol >= 0.0) {
        m_rtol = rtol;
    }
    if (atol >= 0.0) {
        m_atols = atol;
    }
    m_init = false;
}
 
void ReactorNet::setSensitivityTolerances(double rtol, double atol)
{
    if (rtol >= 0.0) {
        m_rtolsens = rtol;
    }
    if (atol >= 0.0) {
        m_atolsens = atol;
    }
    m_init = false;
}
 
void ReactorNet::initialize()
{
    m_nv = 0;
    debuglog("Initializing reactor network.\n", m_verbose);
    if (m_reactors.empty()) {
        throw CanteraError("ReactorNet::initialize",
                           "no reactors in network!");
    }
    m_start.assign(1, 0);
    for (size_t n = 0; n < m_reactors.size(); n++) {
        Reactor& r = *m_reactors[n];
        r.initialize(m_time);
        size_t nv = r.neq();
        m_nv += nv;
        m_start.push_back(m_nv);
 
        if (m_verbose) {
            writelog("Reactor {:d}: {:d} variables.\n", n, nv);
            writelog("              {:d} sensitivity params.\n", r.nSensParams());
        }
        if (r.typeStr() == "FlowReactor" && m_reactors.size() > 1) {
            throw CanteraError("ReactorNet::initialize",
                               "FlowReactors must be used alone.");
        }
    }
 
    m_ydot.resize(m_nv,0.0);
    m_yest.resize(m_nv,0.0);
    m_advancelimits.resize(m_nv,-1.0);
    m_atol.resize(neq());
    fill(m_atol.begin(), m_atol.end(), m_atols);
    m_integ->setTolerances(m_rtol, neq(), m_atol.data());
    m_integ->setSensitivityTolerances(m_rtolsens, m_atolsens);
    m_integ->setMaxStepSize(m_maxstep);
    m_integ->setMaxErrTestFails(m_maxErrTestFails);
    if (m_verbose) {
        writelog("Number of equations: {:d}\n", neq());
        writelog("Maximum time step:   {:14.6g}\n", m_maxstep);
    }
    m_integ->initialize(m_time, *this);
    m_integrator_init = true;
    m_init = true;
}
 
void ReactorNet::reinitialize()
{
    if (m_init) {
        debuglog("Re-initializing reactor network.\n", m_verbose);
        m_integ->reinitialize(m_time, *this);
        m_integrator_init = true;
    } else {
        initialize();
    }
}
 
void ReactorNet::advance(doublereal time)
{
    if (!m_init) {
        initialize();
    } else if (!m_integrator_init) {
        reinitialize();
    }
    m_integ->integrate(time);
    m_time = time;
    updateState(m_integ->solution());
}
 
double ReactorNet::advance(double time, bool applylimit)
{
    if (!m_init) {
        initialize();
    } else if (!m_integrator_init) {
        reinitialize();
    }
 
    if (!applylimit) {
        // take full step
        advance(time);
        return time;
    }
 
    if (!hasAdvanceLimits()) {
        // take full step
        advance(time);
        return time;
    }
 
    getAdvanceLimits(m_advancelimits.data());
 
    // ensure that gradient is available
    while (lastOrder() < 1) {
        step();
    }
 
    int k = lastOrder();
    double t = time, delta;
    double* y = m_integ->solution();
 
    // reduce time step if limits are exceeded
    while (true) {
        bool exceeded = false;
        getEstimate(t, k, &m_yest[0]);
        for (size_t j = 0; j < m_nv; j++) {
            delta = abs(m_yest[j] - y[j]);
            if ( (m_advancelimits[j] > 0.) && ( delta > m_advancelimits[j]) ) {
                exceeded = true;
                if (m_verbose) {
                    writelog("    Limiting global state vector component {:d} (dt = {:9.4g}):"
                             "{:11.6g} > {:9.4g}\n",
                             j, t - m_time, delta, m_advancelimits[j]);
                }
            }
        }
        if (!exceeded) {
            break;
        }
        t = .5 * (m_time + t);
    }
    advance(t);
    return t;
}
 
double ReactorNet::step()
{
    if (!m_init) {
        initialize();
    } else if (!m_integrator_init) {
        reinitialize();
    }
    m_time = m_integ->step(m_time + 1.0);
    updateState(m_integ->solution());
    return m_time;
}
 
void ReactorNet::getEstimate(double time, int k, double* yest)
{
    // initialize
    double* cvode_dky = m_integ->solution();
    for (size_t j = 0; j < m_nv; j++) {
        yest[j] = cvode_dky[j];
    }
 
    // Taylor expansion
    double factor = 1.;
    double deltat = time - m_time;
    for (int n = 1; n <= k; n++) {
        factor *= deltat / n;
        cvode_dky = m_integ->derivative(m_time, n);
        for (size_t j = 0; j < m_nv; j++) {
            yest[j] += factor * cvode_dky[j];
        }
    }
}
 
void ReactorNet::addReactor(Reactor& r)
{
    r.setNetwork(this);
    m_reactors.push_back(&r);
}
 
void ReactorNet::eval(doublereal t, doublereal* y,
                      doublereal* ydot, doublereal* p)
{
    m_time = t; // This will be replaced at the end of the timestep
    updateState(y);
    for (size_t n = 0; n < m_reactors.size(); n++) {
        m_reactors[n]->evalEqs(t, y + m_start[n], ydot + m_start[n], p);
    }
    checkFinite("ydot", ydot, m_nv);
}
 
double ReactorNet::sensitivity(size_t k, size_t p)
{
    if (!m_init) {
        initialize();
    }
    if (p >= m_sens_params.size()) {
        throw IndexError("ReactorNet::sensitivity",
                         "m_sens_params", p, m_sens_params.size()-1);
    }
    double denom = m_integ->solution(k);
    if (denom == 0.0) {
        denom = SmallNumber;
    }
    return m_integ->sensitivity(k, p) / denom;
}
 
void ReactorNet::evalJacobian(doublereal t, doublereal* y,
                              doublereal* ydot, doublereal* p, Array2D* j)
{
    //evaluate the unperturbed ydot
    eval(t, y, ydot, p);
    for (size_t n = 0; n < m_nv; n++) {
        // perturb x(n)
        double ysave = y[n];
        double dy = m_atol[n] + fabs(ysave)*m_rtol;
        y[n] = ysave + dy;
        dy = y[n] - ysave;
 
        // calculate perturbed residual
        eval(t, y, m_ydot.data(), p);
 
        // compute nth column of Jacobian
        for (size_t m = 0; m < m_nv; m++) {
            j->value(m,n) = (m_ydot[m] - ydot[m])/dy;
        }
        y[n] = ysave;
    }
}
 
void ReactorNet::updateState(doublereal* y)
{
    checkFinite("y", y, m_nv);
    for (size_t n = 0; n < m_reactors.size(); n++) {
        m_reactors[n]->updateState(y + m_start[n]);
    }
}
 
void ReactorNet::getState(double* y)
{
    for (size_t n = 0; n < m_reactors.size(); n++) {
        m_reactors[n]->getState(y + m_start[n]);
    }
}
 
void ReactorNet::getDerivative(int k, double* dky)
{
    double* cvode_dky = m_integ->derivative(m_time, k);
    for (size_t j = 0; j < m_nv; j++) {
        dky[j] = cvode_dky[j];
    }
}
 
void ReactorNet::setAdvanceLimits(const double *limits)
{
    if (!m_init) {
        initialize();
    }
    for (size_t n = 0; n < m_reactors.size(); n++) {
        m_reactors[n]->setAdvanceLimits(limits + m_start[n]);
    }
}
 
bool ReactorNet::hasAdvanceLimits()
{
    bool has_limit = false;
    for (size_t n = 0; n < m_reactors.size(); n++) {
        has_limit |= m_reactors[n]->hasAdvanceLimits();
    }
    return has_limit;
}
 
bool ReactorNet::getAdvanceLimits(double *limits)
{
    bool has_limit = false;
    for (size_t n = 0; n < m_reactors.size(); n++) {
        has_limit |= m_reactors[n]->getAdvanceLimits(limits + m_start[n]);
    }
    return has_limit;
}
 
size_t ReactorNet::globalComponentIndex(const string& component, size_t reactor)
{
    if (!m_init) {
        initialize();
    }
    return m_start[reactor] + m_reactors[reactor]->componentIndex(component);
}
 
std::string ReactorNet::componentName(size_t i) const
{
    for (auto r : m_reactors) {
        if (i < r->neq()) {
            return r->name() + ": " + r->componentName(i);
        } else {
            i -= r->neq();
        }
    }
    throw CanteraError("ReactorNet::componentName", "Index out of bounds");
}
 
size_t ReactorNet::registerSensitivityParameter(
    const std::string& name, double value, double scale)
{
    if (m_integrator_init) {
        throw CanteraError("ReactorNet::registerSensitivityParameter",
                           "Sensitivity parameters cannot be added after the"
                           "integrator has been initialized.");
    }
    m_paramNames.push_back(name);
    m_sens_params.push_back(value);
    m_paramScales.push_back(scale);
    return m_sens_params.size() - 1;
}
 
}