libsundials-serial-dev 2.5.0-3ubuntu1 / usr / share / doc / libsundials-serial-dev / examples / cvodes / serial / cvsRoberts_FSA_dns.c

/*
 * -----------------------------------------------------------------
 * $Revision: 1.2 $
 * $Date: 2010/12/01 22:58:00 $
 * -----------------------------------------------------------------
 * Programmer(s): Scott D. Cohen, Alan C. Hindmarsh, and
 *                Radu Serban @ LLNL
 * -----------------------------------------------------------------
 * Example problem:
 *
 * The following is a simple example problem, with the coding
 * needed for its solution by CVODES. The problem is from chemical
 * kinetics, and consists of the following three rate equations:
 *    dy1/dt = -p1*y1 + p2*y2*y3
 *    dy2/dt =  p1*y1 - p2*y2*y3 - p3*(y2)^2
 *    dy3/dt =  p3*(y2)^2
 * on the interval from t = 0.0 to t = 4.e10, with initial
 * conditions y1 = 1.0, y2 = y3 = 0. The reaction rates are: p1=0.04,
 * p2=1e4, and p3=3e7. The problem is stiff.
 * This program solves the problem with the BDF method, Newton
 * iteration with the CVODES dense linear solver, and a
 * user-supplied Jacobian routine.
 * It uses a scalar relative tolerance and a vector absolute
 * tolerance.
 * Output is printed in decades from t = .4 to t = 4.e10.
 * Run statistics (optional outputs) are printed at the end.
 *
 * Optionally, CVODES can compute sensitivities with respect to the
 * problem parameters p1, p2, and p3.
 * The sensitivity right hand side is given analytically through the
 * user routine fS (of type SensRhs1Fn).
 * Any of three sensitivity methods (SIMULTANEOUS, STAGGERED, and
 * STAGGERED1) can be used and sensitivities may be included in the
 * error test or not (error control set on TRUE or FALSE,
 * respectively).
 *
 * Execution:
 *
 * If no sensitivities are desired:
 *    % cvsRoberts_FSA_dns -nosensi
 * If sensitivities are to be computed:
 *    % cvsRoberts_FSA_dns -sensi sensi_meth err_con
 * where sensi_meth is one of {sim, stg, stg1} and err_con is one of
 * {t, f}.
 * -----------------------------------------------------------------
 */

#include <stdio.h>
#include <stdlib.h>
#include <string.h>

#include <cvodes/cvodes.h>           /* prototypes for CVODES fcts. and consts. */
#include <cvodes/cvodes_dense.h>     /* prototype for CVDENSE fcts. and constants */
#include <nvector/nvector_serial.h>  /* defs. of serial NVECTOR fcts. and macros  */
#include <sundials/sundials_types.h> /* def. of type realtype */
#include <sundials/sundials_math.h>  /* definition of ABS */

/* Accessor macros */

#define Ith(v,i)    NV_Ith_S(v,i-1)       /* i-th vector component i=1..NEQ */
#define IJth(A,i,j) DENSE_ELEM(A,i-1,j-1) /* (i,j)-th matrix component i,j=1..NEQ */

/* Problem Constants */

#define NEQ   3             /* number of equations  */
#define Y1    RCONST(1.0)   /* initial y components */
#define Y2    RCONST(0.0)
#define Y3    RCONST(0.0)
#define RTOL  RCONST(1e-4)  /* scalar relative tolerance */
#define ATOL1 RCONST(1e-8)  /* vector absolute tolerance components */
#define ATOL2 RCONST(1e-14)
#define ATOL3 RCONST(1e-6)
#define T0    RCONST(0.0)   /* initial time */
#define T1    RCONST(0.4)   /* first output time */
#define TMULT RCONST(10.0)  /* output time factor */
#define NOUT  12            /* number of output times */

#define NP    3             /* number of problem parameters */
#define NS    3             /* number of sensitivities computed */

#define ZERO  RCONST(0.0)

/* Type : UserData */

typedef struct {
  realtype p[3];           /* problem parameters */
} *UserData;

/* Prototypes of functions by CVODES */

static int f(realtype t, N_Vector y, N_Vector ydot, void *user_data);

static int Jac(long int N, realtype t,
               N_Vector y, N_Vector fy, 
               DlsMat J, void *user_data, 
               N_Vector tmp1, N_Vector tmp2, N_Vector tmp3);

static int fS(int Ns, realtype t, N_Vector y, N_Vector ydot, 
              int iS, N_Vector yS, N_Vector ySdot, 
              void *user_data, N_Vector tmp1, N_Vector tmp2);

static int ewt(N_Vector y, N_Vector w, void *user_data);

/* Prototypes of private functions */

static void ProcessArgs(int argc, char *argv[],
                        booleantype *sensi, int *sensi_meth, 
                        booleantype *err_con);
static void WrongArgs(char *name);
static void PrintOutput(void *cvode_mem, realtype t, N_Vector u);
static void PrintOutputS(N_Vector *uS);
static void PrintFinalStats(void *cvode_mem, booleantype sensi);
static int check_flag(void *flagvalue, char *funcname, int opt);

/*
 *--------------------------------------------------------------------
 * MAIN PROGRAM
 *--------------------------------------------------------------------
 */

int main(int argc, char *argv[])
{
  void *cvode_mem;
  UserData data;
  realtype t, tout;
  N_Vector y;
  int iout, flag;

  realtype pbar[NS];
  int is; 
  N_Vector *yS;
  booleantype sensi, err_con;
  int sensi_meth;

  cvode_mem = NULL;
  data      = NULL;
  y         =  NULL;
  yS        = NULL;

  /* Process arguments */
  ProcessArgs(argc, argv, &sensi, &sensi_meth, &err_con);

  /* User data structure */
  data = (UserData) malloc(sizeof *data);
  if (check_flag((void *)data, "malloc", 2)) return(1);
  data->p[0] = RCONST(0.04);
  data->p[1] = RCONST(1.0e4);
  data->p[2] = RCONST(3.0e7);

  /* Initial conditions */
  y = N_VNew_Serial(NEQ);
  if (check_flag((void *)y, "N_VNew_Serial", 0)) return(1);

  Ith(y,1) = Y1;
  Ith(y,2) = Y2;
  Ith(y,3) = Y3;

  /* Create CVODES object */
  cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
  if (check_flag((void *)cvode_mem, "CVodeCreate", 0)) return(1);

  /* Allocate space for CVODES */
  flag = CVodeInit(cvode_mem, f, T0, y);
  if (check_flag(&flag, "CVodeInit", 1)) return(1);

  /* Use private function to compute error weights */
  flag = CVodeWFtolerances(cvode_mem, ewt);
  if (check_flag(&flag, "CVodeSetEwtFn", 1)) return(1);

  /* Attach user data */
  flag = CVodeSetUserData(cvode_mem, data);
  if (check_flag(&flag, "CVodeSetUserData", 1)) return(1);

  /* Attach linear solver */
  flag = CVDense(cvode_mem, NEQ);
  if (check_flag(&flag, "CVDense", 1)) return(1);

  flag = CVDlsSetDenseJacFn(cvode_mem, Jac);
  if (check_flag(&flag, "CVDlsSetDenseJacFn", 1)) return(1);

  printf("\n3-species chemical kinetics problem\n");

  /* Sensitivity-related settings */
  if (sensi) {

    pbar[0] = data->p[0];
    pbar[1] = data->p[1];
    pbar[2] = data->p[2];

    yS = N_VCloneVectorArray_Serial(NS, y);
    if (check_flag((void *)yS, "N_VCloneVectorArray_Serial", 0)) return(1);
    for (is=0;is<NS;is++) N_VConst(ZERO, yS[is]);

    flag = CVodeSensInit1(cvode_mem, NS, sensi_meth, fS, yS);
    if(check_flag(&flag, "CVodeSensInit", 1)) return(1);

    flag = CVodeSensEEtolerances(cvode_mem);
    if(check_flag(&flag, "CVodeSensEEtolerances", 1)) return(1);

    flag = CVodeSetSensErrCon(cvode_mem, err_con);
    if (check_flag(&flag, "CVodeSetSensErrCon", 1)) return(1);

    flag = CVodeSetSensParams(cvode_mem, NULL, pbar, NULL);
    if (check_flag(&flag, "CVodeSetSensParams", 1)) return(1);

    printf("Sensitivity: YES ");
    if(sensi_meth == CV_SIMULTANEOUS)   
      printf("( SIMULTANEOUS +");
    else 
      if(sensi_meth == CV_STAGGERED) printf("( STAGGERED +");
      else                           printf("( STAGGERED1 +");   
    if(err_con) printf(" FULL ERROR CONTROL )");
    else        printf(" PARTIAL ERROR CONTROL )");

  } else {

    printf("Sensitivity: NO ");

  }
  
  /* In loop over output points, call CVode, print results, test for error */
  
  printf("\n\n");
  printf("===========================================");
  printf("============================\n");
  printf("     T     Q       H      NST           y1");
  printf("           y2           y3    \n");
  printf("===========================================");
  printf("============================\n");

  for (iout=1, tout=T1; iout <= NOUT; iout++, tout *= TMULT) {

    flag = CVode(cvode_mem, tout, y, &t, CV_NORMAL);
    if (check_flag(&flag, "CVode", 1)) break;

    PrintOutput(cvode_mem, t, y);

    if (sensi) {
      flag = CVodeGetSens(cvode_mem, &t, yS);
      if (check_flag(&flag, "CVodeGetSens", 1)) break;
      PrintOutputS(yS);
    } 
    printf("-----------------------------------------");
    printf("------------------------------\n");

  }

  /* Print final statistics */
  PrintFinalStats(cvode_mem, sensi);

  /* Free memory */

  N_VDestroy_Serial(y);                    /* Free y vector */
  if (sensi) {
    N_VDestroyVectorArray_Serial(yS, NS);  /* Free yS vector */
  }
  free(data);                              /* Free user data */
  CVodeFree(&cvode_mem);                   /* Free CVODES memory */

  return(0);
}

/*
 *--------------------------------------------------------------------
 * FUNCTIONS CALLED BY CVODES
 *--------------------------------------------------------------------
 */

/*
 * f routine. Compute f(t,y). 
 */

static int f(realtype t, N_Vector y, N_Vector ydot, void *user_data)
{
  realtype y1, y2, y3, yd1, yd3;
  UserData data;
  realtype p1, p2, p3;

  y1 = Ith(y,1); y2 = Ith(y,2); y3 = Ith(y,3);
  data = (UserData) user_data;
  p1 = data->p[0]; p2 = data->p[1]; p3 = data->p[2];

  yd1 = Ith(ydot,1) = -p1*y1 + p2*y2*y3;
  yd3 = Ith(ydot,3) = p3*y2*y2;
        Ith(ydot,2) = -yd1 - yd3;

  return(0);
}


/* 
 * Jacobian routine. Compute J(t,y). 
 */

static int Jac(long int N, realtype t,
               N_Vector y, N_Vector fy, 
               DlsMat J, void *user_data, 
               N_Vector tmp1, N_Vector tmp2, N_Vector tmp3)
{
  realtype y1, y2, y3;
  UserData data;
  realtype p1, p2, p3;
 
  y1 = Ith(y,1); y2 = Ith(y,2); y3 = Ith(y,3);
  data = (UserData) user_data;
  p1 = data->p[0]; p2 = data->p[1]; p3 = data->p[2];
 
  IJth(J,1,1) = -p1;  IJth(J,1,2) = p2*y3;          IJth(J,1,3) = p2*y2;
  IJth(J,2,1) =  p1;  IJth(J,2,2) = -p2*y3-2*p3*y2; IJth(J,2,3) = -p2*y2;
                      IJth(J,3,2) = 2*p3*y2;

  return(0);
}
 
/* 
 * fS routine. Compute sensitivity r.h.s. 
 */

static int fS(int Ns, realtype t, N_Vector y, N_Vector ydot, 
              int iS, N_Vector yS, N_Vector ySdot, 
              void *user_data, N_Vector tmp1, N_Vector tmp2)
{
  UserData data;
  realtype p1, p2, p3;
  realtype y1, y2, y3;
  realtype s1, s2, s3;
  realtype sd1, sd2, sd3;

  data = (UserData) user_data;
  p1 = data->p[0]; p2 = data->p[1]; p3 = data->p[2];

  y1 = Ith(y,1);  y2 = Ith(y,2);  y3 = Ith(y,3);
  s1 = Ith(yS,1); s2 = Ith(yS,2); s3 = Ith(yS,3);

  sd1 = -p1*s1 + p2*y3*s2 + p2*y2*s3;
  sd3 = 2*p3*y2*s2;
  sd2 = -sd1-sd3;

  switch (iS) {
  case 0:
    sd1 += -y1;
    sd2 +=  y1;
    break;
  case 1:
    sd1 +=  y2*y3;
    sd2 += -y2*y3;
    break;
  case 2:
    sd2 += -y2*y2;
    sd3 +=  y2*y2;
    break;
  }
  
  Ith(ySdot,1) = sd1;
  Ith(ySdot,2) = sd2;
  Ith(ySdot,3) = sd3;

  return(0);
}

/*
 * EwtSet function. Computes the error weights at the current solution.
 */

static int ewt(N_Vector y, N_Vector w, void *user_data)
{
  int i;
  realtype yy, ww, rtol, atol[3];

  rtol    = RTOL;
  atol[0] = ATOL1;
  atol[1] = ATOL2;
  atol[2] = ATOL3;

  for (i=1; i<=3; i++) {
    yy = Ith(y,i);
    ww = rtol * ABS(yy) + atol[i-1];  
    if (ww <= 0.0) return (-1);
    Ith(w,i) = 1.0/ww;
  }

  return(0);
}

/*
 *--------------------------------------------------------------------
 * PRIVATE FUNCTIONS
 *--------------------------------------------------------------------
 */

/*
 * Process and verify arguments to cvsfwddenx.
 */

static void ProcessArgs(int argc, char *argv[], 
                        booleantype *sensi, int *sensi_meth, booleantype *err_con)
{
  *sensi = FALSE;
  *sensi_meth = -1;
  *err_con = FALSE;

  if (argc < 2) WrongArgs(argv[0]);

  if (strcmp(argv[1],"-nosensi") == 0)
    *sensi = FALSE;
  else if (strcmp(argv[1],"-sensi") == 0)
    *sensi = TRUE;
  else
    WrongArgs(argv[0]);
  
  if (*sensi) {

    if (argc != 4)
      WrongArgs(argv[0]);

    if (strcmp(argv[2],"sim") == 0)
      *sensi_meth = CV_SIMULTANEOUS;
    else if (strcmp(argv[2],"stg") == 0)
      *sensi_meth = CV_STAGGERED;
    else if (strcmp(argv[2],"stg1") == 0)
      *sensi_meth = CV_STAGGERED1;
    else 
      WrongArgs(argv[0]);

    if (strcmp(argv[3],"t") == 0)
      *err_con = TRUE;
    else if (strcmp(argv[3],"f") == 0)
      *err_con = FALSE;
    else
      WrongArgs(argv[0]);
  }

}

static void WrongArgs(char *name)
{
    printf("\nUsage: %s [-nosensi] [-sensi sensi_meth err_con]\n",name);
    printf("         sensi_meth = sim, stg, or stg1\n");
    printf("         err_con    = t or f\n");
    
    exit(0);
}

/*
 * Print current t, step count, order, stepsize, and solution.
 */

static void PrintOutput(void *cvode_mem, realtype t, N_Vector u)
{
  long int nst;
  int qu, flag;
  realtype hu, *udata;
  
  udata = NV_DATA_S(u);

  flag = CVodeGetNumSteps(cvode_mem, &nst);
  check_flag(&flag, "CVodeGetNumSteps", 1);
  flag = CVodeGetLastOrder(cvode_mem, &qu);
  check_flag(&flag, "CVodeGetLastOrder", 1);
  flag = CVodeGetLastStep(cvode_mem, &hu);
  check_flag(&flag, "CVodeGetLastStep", 1);

#if defined(SUNDIALS_EXTENDED_PRECISION)
  printf("%8.3Le %2d  %8.3Le %5ld\n", t, qu, hu, nst);
#elif defined(SUNDIALS_DOUBLE_PRECISION)
  printf("%8.3le %2d  %8.3le %5ld\n", t, qu, hu, nst);
#else
  printf("%8.3e %2d  %8.3e %5ld\n", t, qu, hu, nst);
#endif

  printf("                  Solution       ");

#if defined(SUNDIALS_EXTENDED_PRECISION)
  printf("%12.4Le %12.4Le %12.4Le \n", udata[0], udata[1], udata[2]);
#elif defined(SUNDIALS_DOUBLE_PRECISION)
  printf("%12.4le %12.4le %12.4le \n", udata[0], udata[1], udata[2]);
#else
  printf("%12.4e %12.4e %12.4e \n", udata[0], udata[1], udata[2]);
#endif

}

/* 
 * Print sensitivities.
*/

static void PrintOutputS(N_Vector *uS)
{
  realtype *sdata;

  sdata = NV_DATA_S(uS[0]);
  printf("                  Sensitivity 1  ");

#if defined(SUNDIALS_EXTENDED_PRECISION)
  printf("%12.4Le %12.4Le %12.4Le \n", sdata[0], sdata[1], sdata[2]);
#elif defined(SUNDIALS_DOUBLE_PRECISION)
  printf("%12.4le %12.4le %12.4le \n", sdata[0], sdata[1], sdata[2]);
#else
  printf("%12.4e %12.4e %12.4e \n", sdata[0], sdata[1], sdata[2]);
#endif
  
  sdata = NV_DATA_S(uS[1]);
  printf("                  Sensitivity 2  ");

#if defined(SUNDIALS_EXTENDED_PRECISION)
  printf("%12.4Le %12.4Le %12.4Le \n", sdata[0], sdata[1], sdata[2]);
#elif defined(SUNDIALS_DOUBLE_PRECISION)
  printf("%12.4le %12.4le %12.4le \n", sdata[0], sdata[1], sdata[2]);
#else
  printf("%12.4e %12.4e %12.4e \n", sdata[0], sdata[1], sdata[2]);
#endif

  sdata = NV_DATA_S(uS[2]);
  printf("                  Sensitivity 3  ");

#if defined(SUNDIALS_EXTENDED_PRECISION)
  printf("%12.4Le %12.4Le %12.4Le \n", sdata[0], sdata[1], sdata[2]);
#elif defined(SUNDIALS_DOUBLE_PRECISION)
  printf("%12.4le %12.4le %12.4le \n", sdata[0], sdata[1], sdata[2]);
#else
  printf("%12.4e %12.4e %12.4e \n", sdata[0], sdata[1], sdata[2]);
#endif
}

/* 
 * Print some final statistics from the CVODES memory.
 */

static void PrintFinalStats(void *cvode_mem, booleantype sensi)
{
  long int nst;
  long int nfe, nsetups, nni, ncfn, netf;
  long int nfSe, nfeS, nsetupsS, nniS, ncfnS, netfS;
  long int nje, nfeLS;
  int flag;

  flag = CVodeGetNumSteps(cvode_mem, &nst);
  check_flag(&flag, "CVodeGetNumSteps", 1);
  flag = CVodeGetNumRhsEvals(cvode_mem, &nfe);
  check_flag(&flag, "CVodeGetNumRhsEvals", 1);
  flag = CVodeGetNumLinSolvSetups(cvode_mem, &nsetups);
  check_flag(&flag, "CVodeGetNumLinSolvSetups", 1);
  flag = CVodeGetNumErrTestFails(cvode_mem, &netf);
  check_flag(&flag, "CVodeGetNumErrTestFails", 1);
  flag = CVodeGetNumNonlinSolvIters(cvode_mem, &nni);
  check_flag(&flag, "CVodeGetNumNonlinSolvIters", 1);
  flag = CVodeGetNumNonlinSolvConvFails(cvode_mem, &ncfn);
  check_flag(&flag, "CVodeGetNumNonlinSolvConvFails", 1);

  if (sensi) {
    flag = CVodeGetSensNumRhsEvals(cvode_mem, &nfSe);
    check_flag(&flag, "CVodeGetSensNumRhsEvals", 1);
    flag = CVodeGetNumRhsEvalsSens(cvode_mem, &nfeS);
    check_flag(&flag, "CVodeGetNumRhsEvalsSens", 1);
    flag = CVodeGetSensNumLinSolvSetups(cvode_mem, &nsetupsS);
    check_flag(&flag, "CVodeGetSensNumLinSolvSetups", 1);
    flag = CVodeGetSensNumErrTestFails(cvode_mem, &netfS);
    check_flag(&flag, "CVodeGetSensNumErrTestFails", 1);
    flag = CVodeGetSensNumNonlinSolvIters(cvode_mem, &nniS);
    check_flag(&flag, "CVodeGetSensNumNonlinSolvIters", 1);
    flag = CVodeGetSensNumNonlinSolvConvFails(cvode_mem, &ncfnS);
    check_flag(&flag, "CVodeGetSensNumNonlinSolvConvFails", 1);
  }

  flag = CVDlsGetNumJacEvals(cvode_mem, &nje);
  check_flag(&flag, "CVDlsGetNumJacEvals", 1);
  flag = CVDlsGetNumRhsEvals(cvode_mem, &nfeLS);
  check_flag(&flag, "CVDlsGetNumRhsEvals", 1);

  printf("\nFinal Statistics\n\n");
  printf("nst     = %5ld\n\n", nst);
  printf("nfe     = %5ld\n",   nfe);
  printf("netf    = %5ld    nsetups  = %5ld\n", netf, nsetups);
  printf("nni     = %5ld    ncfn     = %5ld\n", nni, ncfn);

  if(sensi) {
    printf("\n");
    printf("nfSe    = %5ld    nfeS     = %5ld\n", nfSe, nfeS);
    printf("netfs   = %5ld    nsetupsS = %5ld\n", netfS, nsetupsS);
    printf("nniS    = %5ld    ncfnS    = %5ld\n", nniS, ncfnS);
  }

  printf("\n");
  printf("nje    = %5ld    nfeLS     = %5ld\n", nje, nfeLS);

}

/* 
 * Check function return value.
 *    opt == 0 means SUNDIALS function allocates memory so check if
 *             returned NULL pointer
 *    opt == 1 means SUNDIALS function returns a flag so check if
 *             flag >= 0
 *    opt == 2 means function allocates memory so check if returned
 *             NULL pointer 
 */

static int check_flag(void *flagvalue, char *funcname, int opt)
{
  int *errflag;

  /* Check if SUNDIALS function returned NULL pointer - no memory allocated */
  if (opt == 0 && flagvalue == NULL) {
    fprintf(stderr, 
            "\nSUNDIALS_ERROR: %s() failed - returned NULL pointer\n\n",
	    funcname);
    return(1); }

  /* Check if flag < 0 */
  else if (opt == 1) {
    errflag = (int *) flagvalue;
    if (*errflag < 0) {
      fprintf(stderr, 
              "\nSUNDIALS_ERROR: %s() failed with flag = %d\n\n",
	      funcname, *errflag);
      return(1); }}

  /* Check if function returned NULL pointer - no memory allocated */
  else if (opt == 2 && flagvalue == NULL) {
    fprintf(stderr, 
            "\nMEMORY_ERROR: %s() failed - returned NULL pointer\n\n",
	    funcname);
    return(1); }

  return(0);
}