//! @file IDA_Solver.cpp // Copyright 2006 California Institute of Technology #include "cantera/numerics/IDA_Solver.h" #include "cantera/base/stringUtils.h" #include "sundials/sundials_types.h" #include "sundials/sundials_math.h" #include "ida/ida.h" #include "ida/ida_dense.h" #include "ida/ida_spgmr.h" #include "ida/ida_band.h" #include "nvector/nvector_serial.h" using namespace std; #if SUNDIALS_VERSION < 25 typedef int sd_size_t; #else typedef long int sd_size_t; #endif namespace Cantera { //! A simple class to hold an array of parameter values and a pointer to an //! instance of a subclass of ResidEval. class ResidData { public: ResidData(ResidJacEval* f, IDA_Solver* s, int npar = 0) { m_func = f; m_solver = s; } virtual ~ResidData() { } ResidJacEval* m_func; IDA_Solver* m_solver; }; } extern "C" { //! Function called by IDA to evaluate the residual, given y and ydot. /*! * IDA allows passing in a void* pointer to access external data. Instead of * requiring the user to provide a residual function directly to IDA (which * would require using the sundials data types N_Vector, etc.), we define * this function as the single function that IDA always calls. The real * evaluation of the residual is done by an instance of a subclass of * ResidEval, passed in to this function as a pointer in the parameters. * * FROM IDA WRITEUP -> What the IDA solver expects as a return flag from its * residual routines: * * A IDAResFn res should return a value of 0 if successful, a positive value * if a recoverable error occured (e.g. yy has an illegal value), or a * negative value if a nonrecoverable error occured. In the latter case, the * program halts. If a recoverable error occured, the integrator will * attempt to correct and retry. */ static int ida_resid(realtype t, N_Vector y, N_Vector ydot, N_Vector r, void* f_data) { double* ydata = NV_DATA_S(y); double* ydotdata = NV_DATA_S(ydot); double* rdata = NV_DATA_S(r); Cantera::ResidData* d = (Cantera::ResidData*) f_data; Cantera::ResidJacEval* f = d->m_func; Cantera::IDA_Solver* s = d->m_solver; double delta_t = s->getCurrentStepFromIDA(); // TODO evaluate evalType. Assumed to be Base_ResidEval int retn = 0; int flag = f->evalResidNJ(t, delta_t, ydata, ydotdata, rdata); if (flag < 0) { // This signals to IDA that a nonrecoverable error has occurred. retn = flag; } return retn; } //! Function called by by IDA to evaluate the Jacobian, given y and ydot. /*! * typedef int (*IDADlsDenseJacFn)(sd_size_t N, realtype t, realtype c_j, * N_Vector y, N_Vector yp, N_Vector r, * DlsMat Jac, void *user_data, * N_Vector tmp1, N_Vector tmp2, N_Vector tmp3); * * A IDADlsDenseJacFn should return * - 0 if successful, * - a positive int if a recoverable error occurred, or * - a negative int if a nonrecoverable error occurred. * * In the case of a recoverable error return, the integrator will attempt to * recover by reducing the stepsize (which changes cj). */ static int ida_jacobian(sd_size_t nrows, realtype t, realtype c_j, N_Vector y, N_Vector ydot, N_Vector r, DlsMat Jac, void* f_data, N_Vector tmp1, N_Vector tmp2, N_Vector tmp3) { doublereal* ydata = NV_DATA_S(y); doublereal* ydotdata = NV_DATA_S(ydot); doublereal* rdata = NV_DATA_S(r); Cantera::ResidData* d = (Cantera::ResidData*) f_data; Cantera::ResidJacEval* f = d->m_func; doublereal* const* colPts = Jac->cols; Cantera::IDA_Solver* s = d->m_solver; double delta_t = s->getCurrentStepFromIDA(); f->evalJacobianDP(t, delta_t, c_j, ydata, ydotdata, colPts, rdata); return 0; } } namespace Cantera { IDA_Solver::IDA_Solver(ResidJacEval& f) : DAE_Solver(f), m_ida_mem(0), m_t0(0.0), m_y(0), m_ydot(0), m_id(0), m_constraints(0), m_abstol(0), m_type(0), m_itol(IDA_SS), m_iter(0), m_reltol(1.e-9), m_abstols(1.e-15), m_nabs(0), m_hmax(0.0), m_hmin(0.0), m_h0(0.0), m_maxsteps(20000), m_maxord(0), m_formJac(0), m_tstop(0.0), m_told_old(0.0), m_told(0.0), m_tcurrent(0.0), m_deltat(0.0), m_maxErrTestFails(-1), m_maxNonlinIters(0), m_maxNonlinConvFails(-1), m_setSuppressAlg(0), m_mupper(0), m_mlower(0) { } IDA_Solver::~IDA_Solver() { if (m_ida_mem) { IDAFree(&m_ida_mem); } if (m_y) { N_VDestroy_Serial(m_y); } if (m_ydot) { N_VDestroy_Serial(m_ydot); } if (m_abstol) { N_VDestroy_Serial(m_abstol); } if (m_constraints) { N_VDestroy_Serial(m_constraints); } } doublereal IDA_Solver::solution(int k) const { return NV_Ith_S(m_y,k); } const doublereal* IDA_Solver::solutionVector() const { return NV_DATA_S(m_y); } doublereal IDA_Solver::derivative(int k) const { return NV_Ith_S(m_ydot,k); } const doublereal* IDA_Solver::derivativeVector() const { return NV_DATA_S(m_ydot); } void IDA_Solver::setTolerances(double reltol, double* abstol) { m_itol = IDA_SV; if (!m_abstol) { m_abstol = N_VNew_Serial(m_neq); } for (int i = 0; i < m_neq; i++) { NV_Ith_S(m_abstol, i) = abstol[i]; } m_reltol = reltol; if (m_ida_mem) { int flag = IDASVtolerances(m_ida_mem, m_reltol, m_abstol); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::setTolerances", "Memory allocation failed."); } } } void IDA_Solver::setTolerances(doublereal reltol, doublereal abstol) { m_itol = IDA_SS; m_reltol = reltol; m_abstols = abstol; if (m_ida_mem) { int flag = IDASStolerances(m_ida_mem, m_reltol, m_abstols); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::setTolerances", "Memory allocation failed."); } } } void IDA_Solver::setLinearSolverType(int solverType) { m_type = solverType; } void IDA_Solver::setDenseLinearSolver() { setLinearSolverType(0); } void IDA_Solver::setBandedLinearSolver(int m_upper, int m_lower) { m_type = 2; m_upper = m_mupper; m_mlower = m_lower; } void IDA_Solver::setMaxOrder(int n) { m_maxord = n; } void IDA_Solver::setMaxNumSteps(int n) { m_maxsteps = n; } void IDA_Solver::setInitialStepSize(doublereal h0) { m_h0 = h0; } void IDA_Solver::setStopTime(doublereal tstop) { m_tstop = tstop; } doublereal IDA_Solver::getCurrentStepFromIDA() { doublereal hcur; IDAGetCurrentStep(m_ida_mem, &hcur); return hcur; } void IDA_Solver::setJacobianType(int formJac) { m_formJac = formJac; if (m_ida_mem && m_formJac == 1) { int flag = IDADlsSetDenseJacFn(m_ida_mem, ida_jacobian); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::setJacobianType", "IDADlsSetDenseJacFn failed."); } } } void IDA_Solver::setMaxErrTestFailures(int maxErrTestFails) { m_maxErrTestFails = maxErrTestFails; } void IDA_Solver::setMaxNonlinIterations(int n) { m_maxNonlinIters = n; } void IDA_Solver::setMaxNonlinConvFailures(int n) { m_maxNonlinConvFails = n; } void IDA_Solver::inclAlgebraicInErrorTest(bool yesno) { if (yesno) { m_setSuppressAlg = 0; } else { m_setSuppressAlg = 1; } } void IDA_Solver::init(doublereal t0) { m_t0 = t0; m_told = t0; m_told_old = t0; m_tcurrent = t0; if (m_y) { N_VDestroy_Serial(m_y); } if (m_ydot) { N_VDestroy_Serial(m_ydot); } if (m_id) { N_VDestroy_Serial(m_id); } if (m_constraints) { N_VDestroy_Serial(m_constraints); } m_y = N_VNew_Serial(m_neq); m_ydot = N_VNew_Serial(m_neq); m_constraints = N_VNew_Serial(m_neq); for (int i=0; i 0) { flag = IDASetMaxOrd(m_ida_mem, m_maxord); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::init", "IDASetMaxOrd failed."); } } if (m_maxsteps > 0) { flag = IDASetMaxNumSteps(m_ida_mem, m_maxsteps); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::init", "IDASetMaxNumSteps failed."); } } if (m_h0 > 0.0) { flag = IDASetInitStep(m_ida_mem, m_h0); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::init", "IDASetInitStep failed."); } } if (m_tstop > 0.0) { flag = IDASetStopTime(m_ida_mem, m_tstop); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::init", "IDASetStopTime failed."); } } if (m_maxErrTestFails >= 0) { flag = IDASetMaxErrTestFails(m_ida_mem, m_maxErrTestFails); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::init", "IDASetMaxErrTestFails failed."); } } if (m_maxNonlinIters > 0) { flag = IDASetMaxNonlinIters(m_ida_mem, m_maxNonlinIters); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::init", "IDASetmaxNonlinIters failed."); } } if (m_maxNonlinConvFails >= 0) { flag = IDASetMaxConvFails(m_ida_mem, m_maxNonlinConvFails); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::init", "IDASetMaxConvFails failed."); } } if (m_setSuppressAlg != 0) { flag = IDASetSuppressAlg(m_ida_mem, m_setSuppressAlg); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::init", "IDASetSuppressAlg failed."); } } } void IDA_Solver::correctInitial_Y_given_Yp(doublereal* y, doublereal* yp, doublereal tout) { int icopt = IDA_Y_INIT; doublereal tout1 = tout; if (tout == 0.0) { double h0 = 1.0E-5; if (m_h0 > 0.0) { h0 = m_h0; } tout1 = m_t0 + h0; } int flag = IDACalcIC(m_ida_mem, icopt, tout1); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::correctInitial_Y_given_Yp", "IDACalcIC failed: error = {}", flag); } flag = IDAGetConsistentIC(m_ida_mem, m_y, m_ydot); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::correctInitial_Y_given_Yp", "IDAGetSolution failed: error = {}", flag); } doublereal* yy = NV_DATA_S(m_y); doublereal* yyp = NV_DATA_S(m_ydot); for (int i = 0; i < m_neq; i++) { y[i] = yy[i]; yp[i] = yyp[i]; } } void IDA_Solver::correctInitial_YaYp_given_Yd(doublereal* y, doublereal* yp, doublereal tout) { int icopt = IDA_YA_YDP_INIT; doublereal tout1 = tout; if (tout == 0.0) { double h0 = 1.0E-5; if (m_h0 > 0.0) { h0 = m_h0; } tout1 = m_t0 + h0; } int flag = IDACalcIC(m_ida_mem, icopt, tout1); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::correctInitial_YaYp_given_Yd", "IDACalcIC failed: error = {}", flag); } flag = IDAGetConsistentIC(m_ida_mem, m_y, m_ydot); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::correctInitial_YaYp_given_Yd", "IDAGetSolution failed: error = {}", flag); } doublereal* yy = NV_DATA_S(m_y); doublereal* yyp = NV_DATA_S(m_ydot); for (int i = 0; i < m_neq; i++) { y[i] = yy[i]; yp[i] = yyp[i]; } } int IDA_Solver::solve(double tout) { double tretn = tout - 1000; int flag; flag = IDASetStopTime(m_ida_mem, tout); if (flag != IDA_SUCCESS) { throw CanteraError("IDA_Solver::solve", "IDA error encountered."); } while (tretn < tout) { if (tout <= m_tcurrent) { throw CanteraError("IDA_Solver::solve", "tout <= tcurrent"); } m_told_old = m_told; m_told = m_tcurrent; flag = IDASolve(m_ida_mem, tout, &tretn, m_y, m_ydot, IDA_ONE_STEP); if (flag < 0) { throw CanteraError("IDA_Solver::solve", "IDA error encountered."); } else if (flag == IDA_TSTOP_RETURN) { // we've reached our goal, and have actually integrated past it } else if (flag == IDA_ROOT_RETURN) { // not sure what to do with this yet } else if (flag == IDA_WARNING) { throw CanteraError("IDA_Solver::solve", "IDA Warning encountered."); } m_tcurrent = tretn; m_deltat = m_tcurrent - m_told; }; if (flag != IDA_SUCCESS && flag != IDA_TSTOP_RETURN) { throw CanteraError("IDA_Solver::solve", "IDA error encountered."); } return flag; } double IDA_Solver::step(double tout) { double t; int flag; if (tout <= m_tcurrent) { throw CanteraError("IDA_Solver::step", "tout <= tcurrent"); } m_told_old = m_told; m_told = m_tcurrent; flag = IDASolve(m_ida_mem, tout, &t, m_y, m_ydot, IDA_ONE_STEP); if (flag < 0) { throw CanteraError("IDA_Solver::step", "IDA error encountered."); } else if (flag == IDA_TSTOP_RETURN) { // we've reached our goal, and have actually integrated past it } else if (flag == IDA_ROOT_RETURN) { // not sure what to do with this yet } else if (flag == IDA_WARNING) { throw CanteraError("IDA_Solver::step", "IDA Warning encountered."); } m_tcurrent = t; m_deltat = m_tcurrent - m_told; return t; } doublereal IDA_Solver::getOutputParameter(int flag) const { long int lenrw, leniw; switch (flag) { case REAL_WORKSPACE_SIZE: flag = IDAGetWorkSpace(m_ida_mem, &lenrw, &leniw); return doublereal(lenrw); break; } return 0.0; } }