*** empty log message ***
This commit is contained in:
Dave Goodwin
parent
12712e54ae
commit
ed770b98c8
8 changed files with 294 additions and 42 deletions
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@ -18,9 +18,9 @@ do_ranlib = @DO_RANLIB@
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CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
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# stirred reactors
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OBJS = Reactor.o ReactorBase.o FlowDevice.o Wall.o ReactorNet.o
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OBJS = Reactor.o ReactorBase.o FlowDevice.o Wall.o ReactorNet.o FlowReactor.o
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ZEROD_H = Reactor.h ReactorBase.h FlowDevice.h Wall.h ReactorNet.h \
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flowControllers.h PID_Controller.h Reservoir.h
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flowControllers.h PID_Controller.h Reservoir.h FlowReactor.h
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CXX_INCLUDES = -I..
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ZEROD_LIB = @buildlib@/libzeroD.a
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@ -13,7 +13,7 @@
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#endif
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#include "Reactor.h"
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#include "../CVode.h"
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//#include "../CVode.h"
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#include "FlowDevice.h"
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#include "Wall.h"
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#include "../InterfaceKinetics.h"
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@ -26,7 +26,9 @@ namespace CanteraZeroD {
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doublereal quadInterp(doublereal x0, doublereal* x, doublereal* y);
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Reactor::Reactor() : ReactorBase(),
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#ifdef INCL_REACTOR_INTEG
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FuncEval(),
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#endif
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m_kin(0),
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m_temp_atol(1.e-11),
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m_maxstep(0.0),
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@ -34,7 +36,7 @@ namespace CanteraZeroD {
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m_Q(0.0),
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m_rtol(1.e-9),
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m_chem(true),
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m_energy(true)
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m_energy(true), m_nsens(-1)
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{
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#ifdef INCL_REACTOR_INTEG
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m_integ = new CVodeInt;
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@ -47,7 +49,6 @@ namespace CanteraZeroD {
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#endif
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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 Reactor::getInitialConditions(double t0, size_t leny, double* y)
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@ -89,7 +90,6 @@ namespace CanteraZeroD {
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}
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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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@ -111,8 +111,8 @@ namespace CanteraZeroD {
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m_pressure = m_thermo->pressure();
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m_intEnergy = m_thermo->intEnergy_mass();
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int nt = 0, maxnt = 0;
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for (int m = 0; m < m_nwalls; m++) {
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int m, nt = 0, maxnt = 0;
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for (m = 0; m < m_nwalls; m++) {
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if (m_wall[m]->kinetics(m_lr[m])) {
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nt = m_wall[m]->kinetics(m_lr[m])->nTotalSpecies();
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if (nt > maxnt) maxnt = nt;
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@ -127,10 +127,23 @@ namespace CanteraZeroD {
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}
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}
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m_work.resize(maxnt);
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m_init = true;
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}
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int Reactor::nSensParams() {
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if (m_nsens < 0) {
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// determine the number of sensitivity parameters
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int m, ns;
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m_nsens = m_pnum.size();
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for (m = 0; m < m_nwalls; m++) {
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ns = m_wall[m]->nSensParams(m_lr[m]);
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m_nsens_wall.push_back(ns);
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m_nsens += ns;
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}
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}
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return m_nsens;
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}
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void Reactor::updateState(doublereal* y) {
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phase_t& mix = *m_mix; // define for readability
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@ -140,6 +153,7 @@ namespace CanteraZeroD {
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// Set the mass fractions and density of the mixture.
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doublereal u = y[0];
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m_vol = y[1];
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doublereal* mss = y + 2;
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@ -176,22 +190,46 @@ namespace CanteraZeroD {
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m_mix->saveState(m_state);
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}
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#ifdef INCL_REACTOR_INTEG
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void Reactor::eval(doublereal time, doublereal* y, doublereal* ydot)
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{
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updateState(y); // synchronize the reactor state with y
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evalEqs(time, y, ydot);
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}
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#endif
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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 Reactor::evalEqs(doublereal time, doublereal* y, doublereal* ydot)
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void Reactor::evalEqs(doublereal time, doublereal* y,
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doublereal* ydot, doublereal* params)
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{
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int i, k, nk;
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m_time = time;
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m_mix->restoreState(m_state);
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Kinetics* kin;
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int m, n, npar, ploc;
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double mult;
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// process sensitivity parameters
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if (params) {
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npar = m_pnum.size();
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for (n = 0; n < npar; n++) {
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//m_mult_save[n] = m_kin->multiplier(m_pnum[n]);
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mult = m_kin->multiplier(m_pnum[n]);
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m_kin->setMultiplier(m_pnum[n], mult*params[n]);
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// m_kin->setMultiplier(m_pnum[n], m_mult_save[n]*params[n]);
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}
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ploc = npar;
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for (m = 0; m < m_nwalls; m++) {
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if (m_nsens_wall[m] > 0) {
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m_wall[m]->setSensitivityParameters(m_lr[m], params + ploc);
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ploc += m_nsens_wall[m];
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}
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}
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}
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// updateState(y); // synchronize the reactor state with y
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m_vdot = 0.0;
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@ -199,7 +237,7 @@ namespace CanteraZeroD {
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// compute wall terms
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doublereal vdot, rs0, sum, wallarea;
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Kinetics* kin;
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// Kinetics* kin;
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SurfPhase* surf;
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int lr, ns, loc = m_nsp+2, surfloc;
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fill(m_sdot.begin(), m_sdot.end(), 0.0);
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@ -242,8 +280,6 @@ namespace CanteraZeroD {
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* - \dot m_{out} Y_{k} + A \dot s_k.
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*/
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const doublereal* mw = m_mix->molecularWeights().begin();
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int n;
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if (m_chem) {
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m_kin->getNetProductionRates(ydot+2); // "omega dot"
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}
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@ -268,7 +304,7 @@ namespace CanteraZeroD {
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ydot[0] = - m_thermo->pressure() * m_vdot - m_Q;
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}
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else {
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ydot[0] = 0.0;
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ydot[0] = 0.0;
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}
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// add terms for open system
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@ -287,10 +323,7 @@ namespace CanteraZeroD {
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ydot[2+n] -= mdot_out * mf[n];
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}
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if (m_energy) {
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// cout << "before = " << ydot[0] << endl;
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ydot[0] -= mdot_out * enthalpy;
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//cout << mdot_out << " " << enthalpy << endl;
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//cout << "after = " << ydot[0] << endl;
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}
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}
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@ -308,5 +341,59 @@ namespace CanteraZeroD {
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}
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}
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}
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// reset sensitivity parameters
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if (params) {
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npar = m_pnum.size();
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for (n = 0; n < npar; n++) {
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mult = m_kin->multiplier(m_pnum[n]);
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m_kin->setMultiplier(m_pnum[n], mult/params[n]);
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//m_kin->setMultiplier(m_pnum[n], m_mult_save[n]);
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}
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ploc = npar;
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for (m = 0; m < m_nwalls; m++) {
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if (m_nsens_wall[m] > 0) {
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m_wall[m]->resetSensitivityParameters(m_lr[m]);
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ploc += m_nsens_wall[m];
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}
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}
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}
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}
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void Reactor::addSensitivityReaction(int rxn) {
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m_pnum.push_back(rxn);
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m_pname.push_back(name()+": "+m_kin->reactionString(rxn));
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m_mult_save.push_back(1.0);
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if (rxn < 0 || rxn >= m_kin->nReactions())
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throw CanteraError("Reactor::addSensitivityReaction",
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"Reaction number out of range ("+int2str(rxn)+")");
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}
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int Reactor::componentIndex(string nm) const {
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if (nm == "U") return 0;
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if (nm == "V") return 1;
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// check for a gas species name
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int k = m_mix->speciesIndex(nm);
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if (k >= 0) return k + 2;
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// check for a wall species
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int walloffset = 0, kp = 0;
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thermo_t* th;
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for (int m = 0; m < m_nwalls; m++) {
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if (m_wall[m]->kinetics(m_lr[m])) {
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kp = m_wall[m]->kinetics(m_lr[m])->reactionPhaseIndex();
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th = &m_wall[m]->kinetics(m_lr[m])->thermo(kp);
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k = th->speciesIndex(nm);
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if (k >= 0) {
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return k + 2 + m_nsp + walloffset;
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}
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else {
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walloffset += th->nSpecies();
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}
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}
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}
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return -1;
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}
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}
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@ -7,7 +7,7 @@
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*/
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// Copyright 2001 California Institute of Technology
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#ifndef CT_REACTOR_H
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#define CT_REACTOR_H
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@ -18,10 +18,10 @@
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#include "ReactorBase.h"
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#include "../FuncEval.h"
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#include "../CVode.h"
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#include "../Integrator.h"
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#include "../Kinetics.h"
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#define INCL_REACTOR_INTEG
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#undef INCL_REACTOR_INTEG
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namespace CanteraZeroD {
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@ -57,9 +57,11 @@ namespace CanteraZeroD {
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* flow rate. Class FuncEval is the class used to define a system
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* of ODE's to be integrated.
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*/
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#ifdef INCL_REACTOR_INTEG
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class Reactor : public ReactorBase, public FuncEval {
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#else
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class Reactor : public ReactorBase {
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#endif
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public:
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/**
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@ -67,7 +69,6 @@ namespace CanteraZeroD {
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*/
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Reactor();
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/**
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* Destructor. Deletes the integrator.
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*/
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@ -137,12 +138,14 @@ namespace CanteraZeroD {
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if (m_kin->nReactions() == 0) disableChemistry();
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}
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#ifdef INCL_REACTOR_INTEG
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/**
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* Set the maximum step size for integration.
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*/
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void setMaxStep(doublereal maxstep) {
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m_maxstep = maxstep;
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}
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#endif
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void disableChemistry() { m_chem = false; }
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void enableChemistry() { m_chem = true; }
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@ -153,29 +156,33 @@ namespace CanteraZeroD {
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else m_energy = false;
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}
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//-----------------------------------------------------
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/** @name References to internal objects */
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//@{
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#ifdef INCL_REACTOR_INTEG
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/// Return a reference to the integrator.
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Integrator& integrator() { return *m_integ; }
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//@}
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#endif
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//-----------------------------------------------------
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// overloaded methods of class FuncEval
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virtual int neq() { return m_nv; }
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#ifdef INCL_REACTOR_INTEG
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virtual void eval(doublereal t, doublereal* y, doublereal* ydot);
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#endif
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virtual void getInitialConditions(doublereal t0, size_t leny,
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doublereal* y);
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//-----------------------------------------------------
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virtual void initialize(doublereal t0 = 0.0);
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void evalEqs(doublereal t, doublereal* y, doublereal* ydot);
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virtual void evalEqs(doublereal t, doublereal* y, doublereal* ydot, doublereal* params);
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/**
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* Set the mixture to a state consistent with solution
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@ -184,11 +191,24 @@ namespace CanteraZeroD {
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virtual void updateState(doublereal* y);
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// virtual void addSensitivityParam(int stype, int i);
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virtual int nSensParams();
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virtual void addSensitivityReaction(int rxn);
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virtual string sensParamID(int p) { return m_pname[p]; }
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// virtual string component(int k) const;
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virtual int componentIndex(string nm) const;
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protected:
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Kinetics* m_kin;
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#ifdef INCL_REACTOR_INTEG
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Integrator* m_integ; // pointer to integrator
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#endif
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doublereal m_temp_atol; // tolerance on T
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doublereal m_maxstep; // max step size
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doublereal m_vdot, m_Q;
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@ -200,6 +220,12 @@ namespace CanteraZeroD {
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bool m_energy;
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int m_nv;
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int m_nsens;
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vector_int m_pnum;
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vector<string> m_pname;
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vector_int m_nsens_wall;
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vector_fp m_mult_save;
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private:
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};
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}
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@ -32,6 +32,7 @@ namespace CanteraZeroD {
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const int ReactorType = 1;
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const int ReservoirType = 2;
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const int FlowReactorType = 3;
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/**
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* Base class for stirred reactors.
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@ -145,6 +146,8 @@ namespace CanteraZeroD {
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return 1;
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}
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// virtual void addSensitivityParam(int stype, int i) {}
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protected:
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int m_nsp;
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@ -1,15 +1,16 @@
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#include "ReactorNet.h"
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#include "../CVode.h"
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#include "Integrator.h"
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namespace CanteraZeroD {
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ReactorNet::ReactorNet() : FuncEval(), m_nr(0), m_nreactors(0),
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m_integ(0), m_time(0.0), m_init(false),
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m_nv(0), m_rtol(1.0e-9), m_atols(1.0e-15),
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m_nv(0), m_rtol(1.0e-9), m_rtolsens(1.0e-4),
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m_atols(1.0e-15), m_atolsens(1.0e-4),
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m_maxstep(-1.0),
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m_verbose(false)
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m_verbose(false), m_ntotpar(0)
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{
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m_integ = new CVodeInt;
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m_integ = newIntegrator("CVODE");// CVodeInt;
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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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@ -29,23 +30,34 @@ namespace CanteraZeroD {
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writelog("Initializing reactor network.\n");
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}
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for (n = 0; n < m_nr; n++) {
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if (m_r[n]->type() == ReactorType) {
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if (m_r[n]->type() >= ReactorType) {
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m_r[n]->initialize(t0);
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Reactor* r = (Reactor*)m_r[n];
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m_reactors.push_back(r);
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nv = r->neq();
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m_size.push_back(nv);
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m_nparams.push_back(r->nSensParams());
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m_ntotpar += r->nSensParams();
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m_nv += nv;
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m_nreactors++;
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if (m_verbose) {
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sprintf(buf,"Reactor %d: %d variables.\n",n,nv);
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writelog(buf);
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sprintf(buf," %d sensitivity params.\n",
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r->nSensParams());
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writelog(buf);
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}
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if (m_r[n]->type() == FlowReactorType && m_nr > 1) {
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throw CanteraError("ReactorNet::initialize",
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"FlowReactors must be used alone.");
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}
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}
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}
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m_atol.resize(neq());
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fill(m_atol.begin(), m_atol.end(), m_atols);
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m_integ->setTolerances(m_rtol, neq(), m_atol.begin());
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m_integ->setSensitivityTolerances(m_rtolsens, m_atolsens);
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m_integ->setMaxStepSize(m_maxstep);
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if (m_verbose) {
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sprintf(buf, "Number of equations: %d\n", neq());
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@ -79,20 +91,39 @@ namespace CanteraZeroD {
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return m_time;
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}
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void ReactorNet::eval(doublereal t, doublereal* y, doublereal* ydot) {
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// void ReactorNet::addSensitivityParam(int n, int stype, int i) {
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// m_reactors[n]->addSensitivityParam(int stype, int i);
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// m_sensreactor.push_back(n);
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// m_nSenseParams++;
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// }
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// void ReactorNet::setParameters(int np, double* p) {
|
||||
// int n, nr;
|
||||
// for (n = 0; n < np; n++) {
|
||||
// if (n < m_nSenseParams) {
|
||||
// nr = m_sensreactor[n];
|
||||
// m_reactors[nr]->setParameter(n, p[n]);
|
||||
// }
|
||||
// }
|
||||
// }
|
||||
|
||||
void ReactorNet::eval(doublereal t, doublereal* y,
|
||||
doublereal* ydot, doublereal* p) {
|
||||
int n;
|
||||
int start = 0;
|
||||
|
||||
int pstart = 0;
|
||||
// use a try... catch block, since exceptions are not passed
|
||||
// through CVODE, since it is C code
|
||||
try {
|
||||
updateState(y);
|
||||
for (n = 0; n < m_nreactors; n++) {
|
||||
m_reactors[n]->evalEqs(t, y + start, ydot + start);
|
||||
m_reactors[n]->evalEqs(t, y + start,
|
||||
ydot + start, p + pstart);
|
||||
start += m_size[n];
|
||||
pstart += m_nparams[n];
|
||||
}
|
||||
}
|
||||
catch (CanteraError) {
|
||||
catch (...) {
|
||||
showErrors();
|
||||
error("Terminating execution.");
|
||||
}
|
||||
|
|
@ -116,5 +147,13 @@ namespace CanteraZeroD {
|
|||
start += m_size[n];
|
||||
}
|
||||
}
|
||||
|
||||
int ReactorNet::globalComponentIndex(string species, int reactor) {
|
||||
int start = 0;
|
||||
int n;
|
||||
for (n = 0; n < reactor; n++) start += m_size[n];
|
||||
return start + m_reactors[n]->componentIndex(species);
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -20,7 +20,7 @@
|
|||
|
||||
#include "Reactor.h"
|
||||
#include "../FuncEval.h"
|
||||
#include "../CVode.h"
|
||||
#include "../Integrator.h"
|
||||
|
||||
namespace CanteraZeroD {
|
||||
|
||||
|
|
@ -59,6 +59,12 @@ namespace CanteraZeroD {
|
|||
m_init = false;
|
||||
}
|
||||
|
||||
void setSensitivityTolerances(doublereal rtol, doublereal atol) {
|
||||
if (rtol >= 0.0) m_rtolsens = rtol;
|
||||
if (atol >= 0.0) m_atolsens = atol;
|
||||
m_init = false;
|
||||
}
|
||||
|
||||
/// Current value of the simulation time.
|
||||
doublereal time() { return m_time; }
|
||||
|
||||
|
|
@ -92,20 +98,33 @@ namespace CanteraZeroD {
|
|||
return *m_r[n];
|
||||
}
|
||||
|
||||
void setVerbose(bool v = true) { m_verbose = v; }
|
||||
|
||||
/// Return a reference to the integrator.
|
||||
Integrator& integrator() { return *m_integ; }
|
||||
|
||||
void updateState(doublereal* y);
|
||||
|
||||
double sensitivity(int k, int p) {
|
||||
return m_integ->sensitivity(k, p)/m_integ->solution(k);
|
||||
}
|
||||
|
||||
double sensitivity(string species, int p, int reactor=0) {
|
||||
int k = globalComponentIndex(species, reactor);
|
||||
return sensitivity(k, p);
|
||||
}
|
||||
|
||||
//-----------------------------------------------------
|
||||
|
||||
// overloaded methods of class FuncEval
|
||||
virtual int neq() { return m_nv; }
|
||||
virtual void eval(doublereal t, doublereal* y, doublereal* ydot);
|
||||
virtual void eval(doublereal t, doublereal* y,
|
||||
doublereal* ydot, doublereal* p);
|
||||
virtual void getInitialConditions(doublereal t0, size_t leny,
|
||||
doublereal* y);
|
||||
virtual int nparams() { return m_ntotpar; }
|
||||
|
||||
int globalComponentIndex(string species, int reactor=0);
|
||||
|
||||
protected:
|
||||
|
||||
|
|
@ -119,10 +138,12 @@ namespace CanteraZeroD {
|
|||
int m_nv;
|
||||
vector_int m_size;
|
||||
vector_fp m_atol;
|
||||
doublereal m_rtol;
|
||||
doublereal m_atols;
|
||||
doublereal m_rtol, m_rtolsens;
|
||||
doublereal m_atols, m_atolsens;
|
||||
doublereal m_maxstep;
|
||||
bool m_verbose;
|
||||
int m_ntotpar;
|
||||
vector_int m_nparams;
|
||||
|
||||
private:
|
||||
|
||||
|
|
|
|||
|
|
@ -114,4 +114,58 @@ namespace CanteraZeroD {
|
|||
else
|
||||
m_surf[1]->setCoverages(m_rightcov.begin());
|
||||
}
|
||||
}
|
||||
|
||||
void Wall::addSensitivityReaction(int leftright, int rxn) {
|
||||
if (rxn < 0 || rxn >= m_chem[leftright]->nReactions())
|
||||
throw CanteraError("Wall::addSensitivityReaction",
|
||||
"Reaction number out of range ("+int2str(rxn)+")");
|
||||
if (leftright == 0) {
|
||||
m_pleft.push_back(rxn);
|
||||
m_leftmult_save.push_back(1.0);
|
||||
m_pname_left.push_back(m_chem[0]->reactionString(rxn));
|
||||
}
|
||||
else {
|
||||
m_pright.push_back(rxn);
|
||||
m_rightmult_save.push_back(1.0);
|
||||
m_pname_right.push_back(m_chem[1]->reactionString(rxn));
|
||||
}
|
||||
}
|
||||
|
||||
void Wall::setSensitivityParameters(int lr, double* params) {
|
||||
// process sensitivity parameters
|
||||
int n, npar;
|
||||
if (lr == 0) {
|
||||
npar = m_pleft.size();
|
||||
for (n = 0; n < npar; n++) {
|
||||
m_leftmult_save[n] = m_chem[0]->multiplier(m_pleft[n]);
|
||||
m_chem[0]->setMultiplier(m_pleft[n],
|
||||
m_leftmult_save[n]*params[n]);
|
||||
}
|
||||
}
|
||||
else {
|
||||
npar = m_pright.size();
|
||||
for (n = 0; n < npar; n++) {
|
||||
m_rightmult_save[n] = m_chem[1]->multiplier(m_pright[n]);
|
||||
m_chem[1]->setMultiplier(m_pright[n],
|
||||
m_rightmult_save[n]*params[n]);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
void Wall::resetSensitivityParameters(int lr) {
|
||||
int n, npar;
|
||||
if (lr == 0) {
|
||||
npar = m_pleft.size();
|
||||
for (n = 0; n < npar; n++) {
|
||||
m_chem[0]->setMultiplier(m_pleft[n], m_leftmult_save[n]);
|
||||
}
|
||||
}
|
||||
else {
|
||||
npar = m_pright.size();
|
||||
for (n = 0; n < npar; n++) {
|
||||
m_chem[1]->setMultiplier(m_pright[n],
|
||||
m_rightmult_save[n]);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
|
|||
|
|
@ -135,6 +135,24 @@ namespace CanteraZeroD {
|
|||
void syncCoverages(int leftright);
|
||||
|
||||
|
||||
int nSensParams(int lr) const {
|
||||
if (lr == 0)
|
||||
return m_pleft.size();
|
||||
else
|
||||
return m_pright.size();
|
||||
}
|
||||
void addSensitivityReaction(int leftright, int rxn);
|
||||
string sensitivityParamID(int leftright, int p) {
|
||||
if (leftright == 0)
|
||||
return m_pname_left[p];
|
||||
else
|
||||
return m_pname_right[p];
|
||||
}
|
||||
void setSensitivityParameters(int lr, double* params);
|
||||
void resetSensitivityParameters(int lr);
|
||||
|
||||
// int componentIndex(string nm) const;
|
||||
|
||||
protected:
|
||||
|
||||
//vector_fp m_coeffs;
|
||||
|
|
@ -150,6 +168,10 @@ namespace CanteraZeroD {
|
|||
Func1 *m_qf;
|
||||
vector_fp m_leftcov, m_rightcov;
|
||||
|
||||
vector_int m_pleft, m_pright;
|
||||
vector_fp m_leftmult_save, m_rightmult_save;
|
||||
vector<string> m_pname_left, m_pname_right;
|
||||
|
||||
private:
|
||||
|
||||
};
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue