88 lines
2.4 KiB
C++
Executable file
88 lines
2.4 KiB
C++
Executable file
/**
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* @file Reactor.cpp
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*/
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/* $Author$
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* $Revision$
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* $Date$
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*/
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// Copyright 2001 California Institute of Technology
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#ifdef WIN32
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#pragma warning(disable:4786)
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#pragma warning(disable:4503)
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#endif
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#include "ImplicitChem.h"
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#include "CVode.h"
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namespace Cantera {
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ImplicitChem::ImplicitChem(Kinetics& kin, ThermoPhase& therm)
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: FuncEval(), m_kin(&kin), m_thermo(&therm), m_integ(0),
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m_atol(1.e-15), m_rtol(1.e-7), m_maxstep(0.0), m_energy(false)
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{
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m_integ = new CVodeInt;
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//m_mix = &kin.phase();
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m_wt = m_thermo->molecularWeights();
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// use backward differencing, with a full Jacobian computed
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// numerically, and use a Newton linear iterator
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m_integ->setMethod(BDF_Method);
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m_integ->setProblemType(DENSE + NOJAC);
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m_integ->setIterator(Newton_Iter);
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m_nsp = m_thermo->nSpecies();
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}
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// overloaded method of FuncEval. Called by the integrator to
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// get the initial conditions.
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void ImplicitChem::getInitialConditions(double t0, size_t leny, double* y)
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{
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m_thermo->getMassFractions(leny, y);
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m_h0 = m_thermo->enthalpy_mass();
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m_rho = m_thermo->density();
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m_press = m_thermo->pressure();
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}
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/**
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* Must be called before calling method 'advance'
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*/
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void ImplicitChem::initialize(doublereal t0) {
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m_integ->setTolerances(m_rtol, m_atol);
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// m_integ->setMaxStep(m_maxstep);
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m_integ->initialize(t0, *this);
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}
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void ImplicitChem::updateState(doublereal* y) {
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m_thermo->setMassFractions(y);
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if (m_energy) {
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doublereal delta, temp = m_thermo->temperature();
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do {
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delta = -(m_thermo->enthalpy_mass() - m_h0)/m_thermo->cp_mass();
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temp += delta;
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m_thermo->setTemperature(temp);
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}
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while (fabs(delta) > 1.e-7);
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}
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m_thermo->setPressure(m_press);
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}
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/**
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* Called by the integrator to evaluate ydot given y at time 'time'.
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*/
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void ImplicitChem::eval(doublereal time, doublereal* y, doublereal* ydot)
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{
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updateState(y); // synchronize the mixture state with y
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m_thermo->setPressure(m_press);
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m_kin->getNetProductionRates(ydot); // "omega dot"
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int k;
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for (k = 0; k < m_nsp; k++) {
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ydot[k] *= m_wt[k]/m_rho;
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}
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}
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}
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