camp_solver.c

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/* Copyright (C) 2021 Barcelona Supercomputing Center and University of
 * Illinois at Urbana-Champaign
 * SPDX-License-Identifier: MIT
 *
 * This is the c ODE solver for the chemistry module
 * It is currently set up to use the SUNDIALS BDF method, Newton
 * iteration with the KLU sparse linear solver.
 *
 * It uses a scalar relative tolerance and a vector absolute tolerance.
 *
 */
/** \file
 * \brief Interface to c solvers for chemistry
 */
#include "camp_solver.h"
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <time.h>
#include "aero_rep_solver.h"
#include "rxn_solver.h"
#include "sub_model_solver.h"
#ifdef CAMP_USE_GPU
#include "cuda/camp_gpu_solver.h"
#endif
#include "camp_debug.h"
 
// Default solver initial time step relative to total integration time
#define DEFAULT_TIME_STEP 1.0
// State advancement factor for Jacobian element evaluation
#define JAC_CHECK_ADV_MAX 1.0E-00
#define JAC_CHECK_ADV_MIN 1.0E-12
// Set MAX_TIMESTEP_WARNINGS to a negative number to prevent output
#define MAX_TIMESTEP_WARNINGS -1
// Maximum number of steps in discreet addition guess helper
#define GUESS_MAX_ITER 5
 
// Status codes for calls to camp_solver functions
#define CAMP_SOLVER_SUCCESS 0
#define CAMP_SOLVER_FAIL 1
 
/** \brief Get a new solver object
 *
 * Return a pointer to a new SolverData object
 *
 * \param n_state_var Number of variables on the state array per grid cell
 * \param n_cells Number of grid cells to solve simultaneously
 * \param var_type Pointer to array of state variable types (solver, constant,
 *                 PSSA)
 * \param n_rxn Number of reactions to include
 * \param n_rxn_int_param Total number of integer reaction parameters
 * \param n_rxn_float_param Total number of floating-point reaction parameters
 * \param n_rxn_env_param Total number of environment-dependent reaction
 * parameters \param n_aero_phase Number of aerosol phases \param
 * n_aero_phase_int_param Total number of integer aerosol phase parameters
 * \param n_aero_phase_float_param Total number of floating-point aerosol phase
 *                                 parameters
 * \param n_aero_rep Number of aerosol representations
 * \param n_aero_rep_int_param Total number of integer aerosol representation
 *                             parameters
 * \param n_aero_rep_float_param Total number of floating-point aerosol
 *                               representation parameters
 * \param n_aero_rep_env_param Total number of environment-dependent aerosol
 *                             representation parameters
 * \param n_sub_model Number of sub models
 * \param n_sub_model_int_param Total number of integer sub model parameters
 * \param n_sub_model_float_param Total number of floating-point sub model
 *                                parameters
 * \param n_sub_model_env_param Total number of environment-dependent sub model
 *                              parameters
 * \return Pointer to the new SolverData object
 */
void *solver_new(int n_state_var, int n_cells, int *var_type, int n_rxn,
                 int n_rxn_int_param, int n_rxn_float_param,
                 int n_rxn_env_param, int n_aero_phase,
                 int n_aero_phase_int_param, int n_aero_phase_float_param,
                 int n_aero_rep, int n_aero_rep_int_param,
                 int n_aero_rep_float_param, int n_aero_rep_env_param,
                 int n_sub_model, int n_sub_model_int_param,
                 int n_sub_model_float_param, int n_sub_model_env_param) {
  // Create the SolverData object
  SolverData *sd = (SolverData *)malloc(sizeof(SolverData));
  if (sd == NULL) {
    printf("\n\nERROR allocating space for SolverData\n\n");
    exit(EXIT_FAILURE);
  }
 
#ifdef CAMP_USE_SUNDIALS
#ifdef CAMP_DEBUG
  // Default to no debugging output
  sd->debug_out = SUNFALSE;
 
  // Initialize the Jac solver flag
  sd->eval_Jac = SUNFALSE;
#endif
#endif
 
  // Do not output precision loss by default
  sd->output_precision = 0;
 
  // Use the Jacobian estimated derivative in f() by default
  sd->use_deriv_est = 1;
 
  // Save the number of state variables per grid cell
  sd->model_data.n_per_cell_state_var = n_state_var;
 
  // Set number of cells to compute simultaneously
  sd->model_data.n_cells = n_cells;
 
  // Add the variable types to the solver data
  sd->model_data.var_type = (int *)malloc(n_state_var * sizeof(int));
  if (sd->model_data.var_type == NULL) {
    printf("\n\nERROR allocating space for variable types\n\n");
    exit(EXIT_FAILURE);
  }
  for (int i = 0; i < n_state_var; i++)
    sd->model_data.var_type[i] = var_type[i];
 
  // Get the number of solver variables per grid cell
  int n_dep_var = 0;
  for (int i = 0; i < n_state_var; i++)
    if (var_type[i] == CHEM_SPEC_VARIABLE) n_dep_var++;
 
  // Save the number of solver variables per grid cell
  sd->model_data.n_per_cell_dep_var = n_dep_var;
 
#ifdef CAMP_USE_SUNDIALS
  // Set up a TimeDerivative object to use during solving
  if (time_derivative_initialize(&(sd->time_deriv), n_dep_var) != 1) {
    printf("\n\nERROR initializing the TimeDerivative\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Set up the solver variable array and helper derivative array
  sd->y = N_VNew_Serial(n_dep_var * n_cells);
  sd->deriv = N_VNew_Serial(n_dep_var * n_cells);
#endif
 
  // Allocate space for the reaction data and set the number
  // of reactions (including one int for the number of reactions
  // and one int per reaction to store the reaction type)
  sd->model_data.rxn_int_data =
      (int *)malloc((n_rxn_int_param + n_rxn) * sizeof(int));
  if (sd->model_data.rxn_int_data == NULL) {
    printf("\n\nERROR allocating space for reaction integer data\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.rxn_float_data =
      (double *)malloc(n_rxn_float_param * sizeof(double));
  if (sd->model_data.rxn_float_data == NULL) {
    printf("\n\nERROR allocating space for reaction float data\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.rxn_env_data =
      (double *)calloc(n_cells * n_rxn_env_param, sizeof(double));
  if (sd->model_data.rxn_env_data == NULL) {
    printf(
        "\n\nERROR allocating space for environment-dependent "
        "data\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Allocate space for the reaction data pointers
  sd->model_data.rxn_int_indices = (int *)malloc((n_rxn + 1) * sizeof(int *));
  if (sd->model_data.rxn_int_indices == NULL) {
    printf("\n\nERROR allocating space for reaction integer indices\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.rxn_float_indices = (int *)malloc((n_rxn + 1) * sizeof(int *));
  if (sd->model_data.rxn_float_indices == NULL) {
    printf("\n\nERROR allocating space for reaction float indices\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.rxn_env_idx = (int *)malloc((n_rxn + 1) * sizeof(int));
  if (sd->model_data.rxn_env_idx == NULL) {
    printf(
        "\n\nERROR allocating space for reaction environment-dependent "
        "data pointers\n\n");
    exit(EXIT_FAILURE);
  }
 
  sd->model_data.n_rxn = n_rxn;
  sd->model_data.n_added_rxns = 0;
  sd->model_data.n_rxn_env_data = 0;
  sd->model_data.rxn_int_indices[0] = 0;
  sd->model_data.rxn_float_indices[0] = 0;
  sd->model_data.rxn_env_idx[0] = 0;
 
  // If there are no reactions, flag the solver not to run
  sd->no_solve = (n_rxn == 0);
 
  // Allocate space for the aerosol phase data and set the number
  // of aerosol phases (including one int for the number of
  // phases)
  sd->model_data.aero_phase_int_data =
      (int *)malloc(n_aero_phase_int_param * sizeof(int));
  if (sd->model_data.aero_phase_int_data == NULL) {
    printf("\n\nERROR allocating space for aerosol phase integer data\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.aero_phase_float_data =
      (double *)malloc(n_aero_phase_float_param * sizeof(double));
  if (sd->model_data.aero_phase_float_data == NULL) {
    printf(
        "\n\nERROR allocating space for aerosol phase floating-point "
        "data\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Allocate space for the aerosol phase data pointers
  sd->model_data.aero_phase_int_indices =
      (int *)malloc((n_aero_phase + 1) * sizeof(int *));
  if (sd->model_data.aero_phase_int_indices == NULL) {
    printf("\n\nERROR allocating space for reaction integer indices\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.aero_phase_float_indices =
      (int *)malloc((n_aero_phase + 1) * sizeof(int *));
  if (sd->model_data.aero_phase_float_indices == NULL) {
    printf("\n\nERROR allocating space for reaction float indices\n\n");
    exit(EXIT_FAILURE);
  }
 
  sd->model_data.n_aero_phase = n_aero_phase;
  sd->model_data.n_added_aero_phases = 0;
  sd->model_data.aero_phase_int_indices[0] = 0;
  sd->model_data.aero_phase_float_indices[0] = 0;
 
  // Allocate space for the aerosol representation data and set
  // the number of aerosol representations (including one int
  // for the number of aerosol representations and one int per
  // aerosol representation to store the aerosol representation
  // type)
  sd->model_data.aero_rep_int_data =
      (int *)malloc((n_aero_rep_int_param + n_aero_rep) * sizeof(int));
  if (sd->model_data.aero_rep_int_data == NULL) {
    printf(
        "\n\nERROR allocating space for aerosol representation integer "
        "data\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.aero_rep_float_data =
      (double *)malloc(n_aero_rep_float_param * sizeof(double));
  if (sd->model_data.aero_rep_float_data == NULL) {
    printf(
        "\n\nERROR allocating space for aerosol representation "
        "floating-point data\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.aero_rep_env_data =
      (double *)calloc(n_cells * n_aero_rep_env_param, sizeof(double));
  if (sd->model_data.aero_rep_env_data == NULL) {
    printf(
        "\n\nERROR allocating space for aerosol representation "
        "environmental parameters\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Allocate space for the aerosol representation data pointers
  sd->model_data.aero_rep_int_indices =
      (int *)malloc((n_aero_rep + 1) * sizeof(int *));
  if (sd->model_data.aero_rep_int_indices == NULL) {
    printf("\n\nERROR allocating space for reaction integer indices\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.aero_rep_float_indices =
      (int *)malloc((n_aero_rep + 1) * sizeof(int *));
  if (sd->model_data.aero_rep_float_indices == NULL) {
    printf("\n\nERROR allocating space for reaction float indices\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.aero_rep_env_idx =
      (int *)malloc((n_aero_rep + 1) * sizeof(int));
  if (sd->model_data.aero_rep_env_idx == NULL) {
    printf(
        "\n\nERROR allocating space for aerosol representation "
        "environment-dependent data pointers\n\n");
    exit(EXIT_FAILURE);
  }
 
  sd->model_data.n_aero_rep = n_aero_rep;
  sd->model_data.n_added_aero_reps = 0;
  sd->model_data.n_aero_rep_env_data = 0;
  sd->model_data.aero_rep_int_indices[0] = 0;
  sd->model_data.aero_rep_float_indices[0] = 0;
  sd->model_data.aero_rep_env_idx[0] = 0;
 
  // Allocate space for the sub model data and set the number of sub models
  // (including one int for the number of sub models and one int per sub
  // model to store the sub model type)
  sd->model_data.sub_model_int_data =
      (int *)malloc((n_sub_model_int_param + n_sub_model) * sizeof(int));
  if (sd->model_data.sub_model_int_data == NULL) {
    printf("\n\nERROR allocating space for sub model integer data\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.sub_model_float_data =
      (double *)malloc(n_sub_model_float_param * sizeof(double));
  if (sd->model_data.sub_model_float_data == NULL) {
    printf("\n\nERROR allocating space for sub model floating-point data\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.sub_model_env_data =
      (double *)calloc(n_cells * n_sub_model_env_param, sizeof(double));
  if (sd->model_data.sub_model_env_data == NULL) {
    printf(
        "\n\nERROR allocating space for sub model environment-dependent "
        "data\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Allocate space for the sub-model data pointers
  sd->model_data.sub_model_int_indices =
      (int *)malloc((n_sub_model + 1) * sizeof(int *));
  if (sd->model_data.sub_model_int_indices == NULL) {
    printf("\n\nERROR allocating space for reaction integer indices\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.sub_model_float_indices =
      (int *)malloc((n_sub_model + 1) * sizeof(int *));
  if (sd->model_data.sub_model_float_indices == NULL) {
    printf("\n\nERROR allocating space for reaction float indices\n\n");
    exit(EXIT_FAILURE);
  }
  sd->model_data.sub_model_env_idx =
      (int *)malloc((n_sub_model + 1) * sizeof(int));
  if (sd->model_data.sub_model_env_idx == NULL) {
    printf(
        "\n\nERROR allocating space for sub model environment-dependent "
        "data pointers\n\n");
    exit(EXIT_FAILURE);
  }
 
  sd->model_data.n_sub_model = n_sub_model;
  sd->model_data.n_added_sub_models = 0;
  sd->model_data.n_sub_model_env_data = 0;
  sd->model_data.sub_model_int_indices[0] = 0;
  sd->model_data.sub_model_float_indices[0] = 0;
  sd->model_data.sub_model_env_idx[0] = 0;
 
#ifdef CAMP_USE_GPU
  solver_new_gpu_cu(n_dep_var, n_state_var, n_rxn, n_rxn_int_param,
                    n_rxn_float_param, n_rxn_env_param, n_cells);
#endif
 
#ifdef CAMP_DEBUG
  if (sd->debug_out) print_data_sizes(&(sd->model_data));
#endif
 
  // Return a pointer to the new SolverData object
  return (void *)sd;
}
 
/** \brief Solver initialization
 *
 * Allocate and initialize solver objects
 *
 * \param solver_data Pointer to a SolverData object
 * \param abs_tol Pointer to array of absolute tolerances
 * \param rel_tol Relative integration tolerance
 * \param max_steps Maximum number of internal integration steps
 * \param max_conv_fails Maximum number of convergence failures
 */
void solver_initialize(void *solver_data, double *abs_tol, double rel_tol,
                       int max_steps, int max_conv_fails) {
#ifdef CAMP_USE_SUNDIALS
  SolverData *sd;   // SolverData object
  int flag;         // return code from SUNDIALS functions
  int n_dep_var;    // number of dependent variables per grid cell
  int i_dep_var;    // index of dependent variables in loops
  int n_state_var;  // number of variables on the state array per
                    // grid cell
  int n_cells;      // number of cells to solve simultaneously
  int *var_type;    // state variable types
 
  // Seed the random number generator
  srand((unsigned int)100);
 
  // Get a pointer to the SolverData
  sd = (SolverData *)solver_data;
 
  // Create a new solver object
  sd->cvode_mem = CVodeCreate(CV_BDF
#ifndef SUNDIALS_VERSION_MAJOR
#  error SUNDIALS_VERSION_MAJOR not defined
#elif SUNDIALS_VERSION_MAJOR < 4
    , CV_NEWTON
#endif
  );
  check_flag_fail((void *)sd->cvode_mem, "CVodeCreate", 0);
 
  // Get the number of total and dependent variables on the state array,
  // and the type of each state variable. All values are per-grid-cell.
  n_state_var = sd->model_data.n_per_cell_state_var;
  n_dep_var = sd->model_data.n_per_cell_dep_var;
  var_type = sd->model_data.var_type;
  n_cells = sd->model_data.n_cells;
 
  // Set the solver data
  flag = CVodeSetUserData(sd->cvode_mem, sd);
  check_flag_fail(&flag, "CVodeSetUserData", 1);
 
  /* Call CVodeInit to initialize the integrator memory and specify the
   * right-hand side function in y'=f(t,y), the initial time t0, and
   * the initial dependent variable vector y. */
  flag = CVodeInit(sd->cvode_mem, f, (realtype)0.0, sd->y);
  check_flag_fail(&flag, "CVodeInit", 1);
 
  // Set the relative and absolute tolerances
  sd->abs_tol_nv = N_VNew_Serial(n_dep_var * n_cells);
  i_dep_var = 0;
  for (int i_cell = 0; i_cell < n_cells; ++i_cell)
    for (int i_spec = 0; i_spec < n_state_var; ++i_spec)
      if (var_type[i_spec] == CHEM_SPEC_VARIABLE)
        NV_Ith_S(sd->abs_tol_nv, i_dep_var++) = (realtype)abs_tol[i_spec];
  flag = CVodeSVtolerances(sd->cvode_mem, (realtype)rel_tol, sd->abs_tol_nv);
  check_flag_fail(&flag, "CVodeSVtolerances", 1);
 
  // Add a pointer in the model data to the absolute tolerances for use during
  // solving. TODO find a better way to do this
  sd->model_data.abs_tol = abs_tol;
 
  // Set the maximum number of iterations
  flag = CVodeSetMaxNumSteps(sd->cvode_mem, max_steps);
  check_flag_fail(&flag, "CVodeSetMaxNumSteps", 1);
 
  // Set the maximum number of convergence failures
  flag = CVodeSetMaxConvFails(sd->cvode_mem, max_conv_fails);
  check_flag_fail(&flag, "CVodeSetMaxConvFails", 1);
 
  // Set the maximum number of error test failures (TODO make separate input?)
  flag = CVodeSetMaxErrTestFails(sd->cvode_mem, max_conv_fails);
  check_flag_fail(&flag, "CVodeSetMaxErrTestFails", 1);
 
  // Set the maximum number of warnings about a too-small time step
  flag = CVodeSetMaxHnilWarns(sd->cvode_mem, MAX_TIMESTEP_WARNINGS);
  check_flag_fail(&flag, "CVodeSetMaxHnilWarns", 1);
 
  // Get the structure of the Jacobian matrix
  sd->J = get_jac_init(sd);
  sd->model_data.J_init = SUNMatClone(sd->J);
  SUNMatCopy(sd->J, sd->model_data.J_init);
 
  // Create a Jacobian matrix for correcting negative predicted concentrations
  // during solving
  sd->J_guess = SUNMatClone(sd->J);
  SUNMatCopy(sd->J, sd->J_guess);
 
  // Create a KLU SUNLinearSolver
  sd->ls = SUNKLU(sd->y, sd->J);
  check_flag_fail((void *)sd->ls, "SUNKLU", 0);
 
  // Attach the linear solver and Jacobian to the CVodeMem object
  flag = CVDlsSetLinearSolver(sd->cvode_mem, sd->ls, sd->J);
  check_flag_fail(&flag, "CVDlsSetLinearSolver", 1);
 
  // Set the Jacobian function to Jac
  flag = CVDlsSetJacFn(sd->cvode_mem, Jac);
  check_flag_fail(&flag, "CVDlsSetJacFn", 1);
 
#ifdef CAMP_CUSTOM_CVODE
  // Set a function to improve guesses for y sent to the linear solver
  flag = CVodeSetDlsGuessHelper(sd->cvode_mem, guess_helper);
  check_flag_fail(&flag, "CVodeSetDlsGuessHelper", 1);
#endif
 
// Allocate Jacobian on GPU
#ifdef CAMP_USE_GPU
  allocate_jac_gpu(sd->model_data.n_per_cell_solver_jac_elem, n_cells);
#endif
 
// Set gpu rxn values
#ifdef CAMP_USE_GPU
  solver_set_rxn_data_gpu(&(sd->model_data));
#endif
 
#ifndef FAILURE_DETAIL
  // Set a custom error handling function
  flag = CVodeSetErrHandlerFn(sd->cvode_mem, error_handler, (void *)sd);
  check_flag_fail(&flag, "CVodeSetErrHandlerFn", 0);
#endif
 
#endif
}
 
#ifdef CAMP_DEBUG
/** \brief Set the flag indicating whether to output debugging information
 *
 * \param solver_data A pointer to the solver data
 * \param do_output Whether to output debugging information during solving
 */
int solver_set_debug_out(void *solver_data, bool do_output) {
#ifdef CAMP_USE_SUNDIALS
  SolverData *sd = (SolverData *)solver_data;
 
  sd->debug_out = do_output == true ? SUNTRUE : SUNFALSE;
  return CAMP_SOLVER_SUCCESS;
#else
  return 0;
#endif
}
#endif
 
#ifdef CAMP_DEBUG
/** \brief Set the flag indicating whether to evalute the Jacobian during
 **        solving
 *
 * \param solver_data A pointer to the solver data
 * \param eval_Jac Flag indicating whether to evaluate the Jacobian during
 *                 solving
 */
int solver_set_eval_jac(void *solver_data, bool eval_Jac) {
#ifdef CAMP_USE_SUNDIALS
  SolverData *sd = (SolverData *)solver_data;
 
  sd->eval_Jac = eval_Jac == true ? SUNTRUE : SUNFALSE;
  return CAMP_SOLVER_SUCCESS;
#else
  return 0;
#endif
}
#endif
 
/** \brief Solve for a given timestep
 *
 * \param solver_data A pointer to the initialized solver data
 * \param state A pointer to the full state array (all grid cells)
 * \param env A pointer to the full array of environmental conditions
 *            (all grid cells)
 * \param t_initial Initial time (s)
 * \param t_final (s)
 * \return Flag indicating CAMP_SOLVER_SUCCESS or CAMP_SOLVER_FAIL
 */
int solver_run(void *solver_data, double *state, double *env, double t_initial,
               double t_final) {
#ifdef CAMP_USE_SUNDIALS
  SolverData *sd = (SolverData *)solver_data;
  ModelData *md = &(sd->model_data);
  int n_state_var = sd->model_data.n_per_cell_state_var;
  int n_cells = sd->model_data.n_cells;
  int flag;
 
  // Update the dependent variables
  int i_dep_var = 0;
  for (int i_cell = 0; i_cell < n_cells; i_cell++)
    for (int i_spec = 0; i_spec < n_state_var; i_spec++)
      if (sd->model_data.var_type[i_spec] == CHEM_SPEC_VARIABLE) {
        NV_Ith_S(sd->y, i_dep_var++) =
            state[i_spec + i_cell * n_state_var] > TINY
                ? (realtype)state[i_spec + i_cell * n_state_var]
                : TINY;
      } else if (md->var_type[i_spec] == CHEM_SPEC_CONSTANT) {
        state[i_spec + i_cell * n_state_var] =
            state[i_spec + i_cell * n_state_var] > TINY
                ? state[i_spec + i_cell * n_state_var]
                : TINY;
      }
 
  // Update model data pointers
  sd->model_data.total_state = state;
  sd->model_data.total_env = env;
 
#ifdef CAMP_DEBUG
  // Update the debug output flag in CVODES and the linear solver
  flag = CVodeSetDebugOut(sd->cvode_mem, sd->debug_out);
  check_flag_fail(&flag, "CVodeSetDebugOut", 1);
  flag = SUNKLUSetDebugOut(sd->ls, sd->debug_out);
  check_flag_fail(&flag, "SUNKLUSetDebugOut", 1);
#endif
 
  // Reset the counter of Jacobian evaluation failures
  sd->Jac_eval_fails = 0;
 
  // Update data for new environmental state
  // (This is set up to assume the environmental variables do not change during
  //  solving. This can be changed in the future if necessary.)
  for (int i_cell = 0; i_cell < md->n_cells; ++i_cell) {
    // Set the grid cell state pointers
    md->grid_cell_id = i_cell;
    md->grid_cell_state = &(md->total_state[i_cell * md->n_per_cell_state_var]);
    md->grid_cell_env = &(md->total_env[i_cell * CAMP_NUM_ENV_PARAM_]);
    md->grid_cell_rxn_env_data =
        &(md->rxn_env_data[i_cell * md->n_rxn_env_data]);
    md->grid_cell_aero_rep_env_data =
        &(md->aero_rep_env_data[i_cell * md->n_aero_rep_env_data]);
    md->grid_cell_sub_model_env_data =
        &(md->sub_model_env_data[i_cell * md->n_sub_model_env_data]);
 
    // Update the model for the current environmental state
    aero_rep_update_env_state(md);
    sub_model_update_env_state(md);
    rxn_update_env_state(md);
  }
 
  CAMP_DEBUG_JAC_STRUCT(sd->model_data.J_init, "Begin solving");
 
  // Reset the flag indicating a current J_guess
  sd->curr_J_guess = false;
 
  // Set the initial time step
  sd->init_time_step = (t_final - t_initial) * DEFAULT_TIME_STEP;
 
  // Check whether there is anything to solve (filters empty air masses with no
  // emissions)
  if (is_anything_going_on_here(sd, t_initial, t_final) == false)
    return CAMP_SOLVER_SUCCESS;
 
  // Reinitialize the solver
  flag = CVodeReInit(sd->cvode_mem, t_initial, sd->y);
  check_flag_fail(&flag, "CVodeReInit", 1);
 
  // Reinitialize the linear solver
  flag = SUNKLUReInit(sd->ls, sd->J, SM_NNZ_S(sd->J), SUNKLU_REINIT_PARTIAL);
  check_flag_fail(&flag, "SUNKLUReInit", 1);
 
  // Set the inital time step
  flag = CVodeSetInitStep(sd->cvode_mem, sd->init_time_step);
  check_flag_fail(&flag, "CVodeSetInitStep", 1);
 
  // Run the solver
  realtype t_rt = (realtype)t_initial;
  if (!sd->no_solve) {
    flag = CVode(sd->cvode_mem, (realtype)t_final, sd->y, &t_rt, CV_NORMAL);
    sd->solver_flag = flag;
#ifndef FAILURE_DETAIL
    if (flag < 0) {
#else
    if (check_flag(&flag, "CVode", 1) == CAMP_SOLVER_FAIL) {
      if (flag == -6) {
        long int lsflag;
        int lastflag = CVDlsGetLastFlag(sd->cvode_mem, &lsflag);
        printf("\nLinear Solver Setup Fail: %d %ld", lastflag, lsflag);
      }
      N_Vector deriv = N_VClone(sd->y);
      flag = f(t_initial, sd->y, deriv, sd);
      if (flag != 0)
        printf("\nCall to f() at failed state failed with flag %d\n", flag);
      for (int i_cell = 0; i_cell < md->n_cells; ++i_cell) {
        printf("\n Cell: %d ", i_cell);
        printf("temp = %le pressure = %le\n", env[i_cell * CAMP_NUM_ENV_PARAM_],
               env[i_cell * CAMP_NUM_ENV_PARAM_ + 1]);
        for (int i_spec = 0, i_dep_var = 0; i_spec < md->n_per_cell_state_var;
             i_spec++)
          if (md->var_type[i_spec] == CHEM_SPEC_VARIABLE) {
            printf(
                "spec %d = %le deriv = %le\n", i_spec,
                NV_Ith_S(sd->y, i_cell * md->n_per_cell_dep_var + i_dep_var),
                NV_Ith_S(deriv, i_cell * md->n_per_cell_dep_var + i_dep_var));
            i_dep_var++;
          } else {
            printf("spec %d = %le\n", i_spec,
                   state[i_cell * md->n_per_cell_state_var + i_spec]);
          }
      }
      solver_print_stats(sd->cvode_mem);
#endif
      return CAMP_SOLVER_FAIL;
    }
  }
 
  // Update the species concentrations on the state array
  i_dep_var = 0;
  for (int i_cell = 0; i_cell < n_cells; i_cell++) {
    for (int i_spec = 0; i_spec < n_state_var; i_spec++) {
      if (md->var_type[i_spec] == CHEM_SPEC_VARIABLE) {
        state[i_spec + i_cell * n_state_var] =
            (double)(NV_Ith_S(sd->y, i_dep_var) > 0.0
                         ? NV_Ith_S(sd->y, i_dep_var)
                         : 0.0);
        i_dep_var++;
      }
    }
  }
 
  // Re-run the pre-derivative calculations to update equilibrium species
  // and apply adjustments to final state
  sub_model_calculate(md);
 
  return CAMP_SOLVER_SUCCESS;
#else
  return CAMP_SOLVER_FAIL;
#endif
}
 
/** \brief Get solver statistics after an integration attempt
 *
 * \param solver_data           Pointer to the solver data
 * \param solver_flag           Last flag returned by the solver
 * \param num_steps             Pointer to set to the number of integration
 *                              steps
 * \param RHS_evals             Pointer to set to the number of right-hand side
 *                              evaluations
 * \param LS_setups             Pointer to set to the number of linear solver
 *                              setups
 * \param error_test_fails      Pointer to set to the number of error test
 *                              failures
 * \param NLS_iters             Pointer to set to the non-linear solver
 *                              iterations
 * \param NLS_convergence_fails Pointer to set to the non-linear solver
 *                              convergence failures
 * \param DLS_Jac_evals         Pointer to set to the direct linear solver
 *                              Jacobian evaluations
 * \param DLS_RHS_evals         Pointer to set to the direct linear solver
 *                              right-hand side evaluations
 * \param last_time_step__s     Pointer to set to the last time step size [s]
 * \param next_time_step__s     Pointer to set to the next time step size [s]
 * \param Jac_eval_fails        Number of Jacobian evaluation failures
 * \param RHS_evals_total       Total calls to `f()`
 * \param Jac_evals_total       Total calls to `Jac()`
 * \param RHS_time__s           Compute time for calls to f() [s]
 * \param Jac_time__s           Compute time for calls to Jac() [s]
 * \param max_loss_precision    Indicators of loss of precision in derivative
 *                              calculation for each species
 */
void solver_get_statistics(void *solver_data, int *solver_flag, int *num_steps,
                           int *RHS_evals, int *LS_setups,
                           int *error_test_fails, int *NLS_iters,
                           int *NLS_convergence_fails, int *DLS_Jac_evals,
                           int *DLS_RHS_evals, double *last_time_step__s,
                           double *next_time_step__s, int *Jac_eval_fails,
                           int *RHS_evals_total, int *Jac_evals_total,
                           double *RHS_time__s, double *Jac_time__s,
                           double *max_loss_precision) {
#ifdef CAMP_USE_SUNDIALS
  SolverData *sd = (SolverData *)solver_data;
  long int nst, nfe, nsetups, nje, nfeLS, nni, ncfn, netf, nge;
  realtype last_h, curr_h;
  int flag;
 
  *solver_flag = sd->solver_flag;
  flag = CVodeGetNumSteps(sd->cvode_mem, &nst);
  if (check_flag(&flag, "CVodeGetNumSteps", 1) == CAMP_SOLVER_FAIL) return;
  *num_steps = (int)nst;
  flag = CVodeGetNumRhsEvals(sd->cvode_mem, &nfe);
  if (check_flag(&flag, "CVodeGetNumRhsEvals", 1) == CAMP_SOLVER_FAIL) return;
  *RHS_evals = (int)nfe;
  flag = CVodeGetNumLinSolvSetups(sd->cvode_mem, &nsetups);
  if (check_flag(&flag, "CVodeGetNumLinSolveSetups", 1) == CAMP_SOLVER_FAIL)
    return;
  *LS_setups = (int)nsetups;
  flag = CVodeGetNumErrTestFails(sd->cvode_mem, &netf);
  if (check_flag(&flag, "CVodeGetNumErrTestFails", 1) == CAMP_SOLVER_FAIL)
    return;
  *error_test_fails = (int)netf;
  flag = CVodeGetNumNonlinSolvIters(sd->cvode_mem, &nni);
  if (check_flag(&flag, "CVodeGetNonlinSolvIters", 1) == CAMP_SOLVER_FAIL)
    return;
  *NLS_iters = (int)nni;
  flag = CVodeGetNumNonlinSolvConvFails(sd->cvode_mem, &ncfn);
  if (check_flag(&flag, "CVodeGetNumNonlinSolvConvFails", 1) ==
      CAMP_SOLVER_FAIL)
    return;
  *NLS_convergence_fails = ncfn;
  flag = CVDlsGetNumJacEvals(sd->cvode_mem, &nje);
  if (check_flag(&flag, "CVDlsGetNumJacEvals", 1) == CAMP_SOLVER_FAIL) return;
  *DLS_Jac_evals = (int)nje;
  flag = CVDlsGetNumRhsEvals(sd->cvode_mem, &nfeLS);
  if (check_flag(&flag, "CVDlsGetNumRhsEvals", 1) == CAMP_SOLVER_FAIL) return;
  *DLS_RHS_evals = (int)nfeLS;
  flag = CVodeGetLastStep(sd->cvode_mem, &last_h);
  if (check_flag(&flag, "CVodeGetLastStep", 1) == CAMP_SOLVER_FAIL) return;
  *last_time_step__s = (double)last_h;
  flag = CVodeGetCurrentStep(sd->cvode_mem, &curr_h);
  if (check_flag(&flag, "CVodeGetCurrentStep", 1) == CAMP_SOLVER_FAIL) return;
  *next_time_step__s = (double)curr_h;
  *Jac_eval_fails = sd->Jac_eval_fails;
#ifdef CAMP_DEBUG
  *RHS_evals_total = sd->counterDeriv;
  *Jac_evals_total = sd->counterJac;
  *RHS_time__s = ((double)sd->timeDeriv) / CLOCKS_PER_SEC;
  *Jac_time__s = ((double)sd->timeJac) / CLOCKS_PER_SEC;
  *max_loss_precision = sd->max_loss_precision;
#else
  *RHS_evals_total = -1;
  *Jac_evals_total = -1;
  *RHS_time__s = 0.0;
  *Jac_time__s = 0.0;
  *max_loss_precision = 0.0;
#endif
#endif
}
 
#ifdef CAMP_USE_SUNDIALS
 
/** \brief Update the model state from the current solver state
 *
 * \param solver_state Solver state vector
 * \param model_data Pointer to the model data (including the state array)
 * \param threshhold A lower limit for model concentrations below which the
 *                   solver value is replaced with a replacement value
 * \param replacement_value Replacement value for low concentrations
 * \return CAMP_SOLVER_SUCCESS for successful update or
 *         CAMP_SOLVER_FAIL for negative concentration
 */
int camp_solver_update_model_state(N_Vector solver_state, ModelData *model_data,
                                   realtype threshhold,
                                   realtype replacement_value) {
  int n_state_var = model_data->n_per_cell_state_var;
  int n_dep_var = model_data->n_per_cell_dep_var;
  int n_cells = model_data->n_cells;
 
  int i_dep_var = 0;
  for (int i_cell = 0; i_cell < n_cells; i_cell++) {
    for (int i_spec = 0; i_spec < n_state_var; ++i_spec) {
      if (model_data->var_type[i_spec] == CHEM_SPEC_VARIABLE) {
        if (NV_DATA_S(solver_state)[i_dep_var] < -SMALL) {
#ifdef FAILURE_DETAIL
          printf("\nFailed model state update: [spec %d] = %le", i_spec,
                 NV_DATA_S(solver_state)[i_dep_var]);
#endif
          return CAMP_SOLVER_FAIL;
        }
        // Assign model state to solver_state
        model_data->total_state[i_spec + i_cell * n_state_var] =
            NV_DATA_S(solver_state)[i_dep_var] > threshhold
                ? NV_DATA_S(solver_state)[i_dep_var]
                : replacement_value;
        i_dep_var++;
      }
    }
  }
  return CAMP_SOLVER_SUCCESS;
}
 
/** \brief Compute the time derivative f(t,y)
 *
 * \param t Current model time (s)
 * \param y Dependent variable array
 * \param deriv Time derivative vector f(t,y) to calculate
 * \param solver_data Pointer to the solver data
 * \return Status code
 */
int f(realtype t, N_Vector y, N_Vector deriv, void *solver_data) {
  SolverData *sd = (SolverData *)solver_data;
  ModelData *md = &(sd->model_data);
  realtype time_step;
 
#ifdef CAMP_DEBUG
  sd->counterDeriv++;
#endif
 
  // Get a pointer to the derivative data
  double *deriv_data = N_VGetArrayPointer(deriv);
 
  // Get a pointer to the Jacobian estimated derivative data
  double *jac_deriv_data = N_VGetArrayPointer(md->J_tmp);
 
  // Get the grid cell dimensions
  int n_cells = md->n_cells;
  int n_state_var = md->n_per_cell_state_var;
  int n_dep_var = md->n_per_cell_dep_var;
 
  // Get the current integrator time step (s)
  CVodeGetCurrentStep(sd->cvode_mem, &time_step);
 
  // On the first call to f(), the time step hasn't been set yet, so use the
  // default value
  time_step = time_step > ZERO ? time_step : sd->init_time_step;
 
  // Update the state array with the current dependent variable values.
  // Signal a recoverable error (positive return value) for negative
  // concentrations.
  if (camp_solver_update_model_state(y, md, -SMALL, TINY) != CAMP_SOLVER_SUCCESS)
    return 1;
 
  // Get the Jacobian-estimated derivative
  N_VLinearSum(1.0, y, -1.0, md->J_state, md->J_tmp);
  SUNMatMatvec(md->J_solver, md->J_tmp, md->J_tmp2);
  N_VLinearSum(1.0, md->J_deriv, 1.0, md->J_tmp2, md->J_tmp);
 
#ifdef CAMP_DEBUG
  // Measure calc_deriv time execution
  clock_t start = clock();
#endif
 
#ifdef CAMP_USE_GPU
  // Reset the derivative vector
  N_VConst(ZERO, deriv);
 
  // Calculate the time derivative f(t,y)
  // (this is for all grid cells at once)
  rxn_calc_deriv_gpu(md, deriv, (double)time_step);
#endif
 
#ifdef CAMP_DEBUG
  clock_t end = clock();
  sd->timeDeriv += (end - start);
#endif
 
  // Loop through the grid cells and update the derivative array
  for (int i_cell = 0; i_cell < n_cells; ++i_cell) {
    // Set the grid cell state pointers
    md->grid_cell_id = i_cell;
    md->grid_cell_state = &(md->total_state[i_cell * n_state_var]);
    md->grid_cell_env = &(md->total_env[i_cell * CAMP_NUM_ENV_PARAM_]);
    md->grid_cell_rxn_env_data =
        &(md->rxn_env_data[i_cell * md->n_rxn_env_data]);
    md->grid_cell_aero_rep_env_data =
        &(md->aero_rep_env_data[i_cell * md->n_aero_rep_env_data]);
    md->grid_cell_sub_model_env_data =
        &(md->sub_model_env_data[i_cell * md->n_sub_model_env_data]);
 
    // Update the aerosol representations
    aero_rep_update_state(md);
 
    // Run the sub models
    sub_model_calculate(md);
 
#ifdef CAMP_DEBUG
    // Measure calc_deriv time execution
    clock_t start2 = clock();
#endif
 
#ifndef CAMP_USE_GPU
    // Reset the TimeDerivative
    time_derivative_reset(sd->time_deriv);
 
    // Calculate the time derivative f(t,y)
    rxn_calc_deriv(md, sd->time_deriv, (double)time_step);
 
    // Update the deriv array
    if (sd->use_deriv_est == 1) {
      time_derivative_output(sd->time_deriv, deriv_data, jac_deriv_data,
                             sd->output_precision);
    } else {
      time_derivative_output(sd->time_deriv, deriv_data, NULL,
                             sd->output_precision);
    }
#else
    // Add contributions from reactions not implemented on GPU
    // FIXME need to fix this to use TimeDerivative
    rxn_calc_deriv_specific_types(md, sd->time_deriv, (double)time_step);
#endif
 
#ifdef CAMP_DEBUG
    clock_t end2 = clock();
    sd->timeDeriv += (end2 - start2);
    sd->max_loss_precision = time_derivative_max_loss_precision(sd->time_deriv);
#endif
 
    // Advance the derivative for the next cell
    deriv_data += n_dep_var;
    jac_deriv_data += n_dep_var;
  }
 
  // Return 0 if success
  return (0);
}
 
/** \brief Compute the Jacobian
 *
 * \param t Current model time (s)
 * \param y Dependent variable array
 * \param deriv Time derivative vector f(t,y)
 * \param J Jacobian to calculate
 * \param solver_data Pointer to the solver data
 * \param tmp1 Unused vector
 * \param tmp2 Unused vector
 * \param tmp3 Unused vector
 * \return Status code
 */
int Jac(realtype t, N_Vector y, N_Vector deriv, SUNMatrix J, void *solver_data,
        N_Vector tmp1, N_Vector tmp2, N_Vector tmp3) {
  SolverData *sd = (SolverData *)solver_data;
  ModelData *md = &(sd->model_data);
  realtype time_step;
 
#ifdef CAMP_DEBUG
  sd->counterJac++;
#endif
 
  // Get the grid cell dimensions
  int n_state_var = md->n_per_cell_state_var;
  int n_dep_var = md->n_per_cell_dep_var;
  int n_cells = md->n_cells;
 
  // Get pointers to the rxn and parameter Jacobian arrays
  double *J_param_data = SM_DATA_S(md->J_params);
  double *J_rxn_data = SM_DATA_S(md->J_rxn);
  // Initialize the sparse matrix (sized for one grid cell)
  // solver_data->model_data.J_rxn =
  //    SUNSparseMatrix(n_state_var, n_state_var, n_jac_elem_rxn, CSC_MAT);
 
  // TODO: use this instead of saving all this jacs
  // double J_rxn_data[md->n_per_cell_dep_var];
  // memset(J_rxn_data, 0, md->n_per_cell_dep_var * sizeof(double));
 
  // double *J_rxn_data = (double*)calloc(md->n_per_cell_state_var,
  // sizeof(double));
 
  // !!!! Do not use tmp2 - it is the same as y !!!! //
  // FIXME Find out why cvode is sending tmp2 as y
 
  // Calculate the the derivative for the current state y without
  // the estimated derivative from the last Jacobian calculation
  sd->use_deriv_est = 0;
  if (f(t, y, deriv, solver_data) != 0) {
    printf("\n Derivative calculation failed.\n");
    sd->use_deriv_est = 1;
    return 1;
  }
  sd->use_deriv_est = 1;
 
  // Update the state array with the current dependent variable values
  // Signal a recoverable error (positive return value) for negative
  // concentrations.
  if (camp_solver_update_model_state(y, md, -SMALL, TINY) != CAMP_SOLVER_SUCCESS)
    return 1;
 
  // Get the current integrator time step (s)
  CVodeGetCurrentStep(sd->cvode_mem, &time_step);
 
  // Reset the primary Jacobian
  /// \todo #83 Figure out how to stop CVODE from resizing the Jacobian
  ///       during solving
  SM_NNZ_S(J) = SM_NNZ_S(md->J_init);
  for (int i = 0; i <= SM_NP_S(J); i++) {
    (SM_INDEXPTRS_S(J))[i] = (SM_INDEXPTRS_S(md->J_init))[i];
  }
  for (int i = 0; i < SM_NNZ_S(J); i++) {
    (SM_INDEXVALS_S(J))[i] = (SM_INDEXVALS_S(md->J_init))[i];
    (SM_DATA_S(J))[i] = (realtype)0.0;
  }
 
#ifdef CAMP_DEBUG
  clock_t start2 = clock();
#endif
 
#ifdef CAMP_USE_GPU
  // Calculate the Jacobian
  rxn_calc_jac_gpu(md, J, time_step);
#endif
 
#ifdef CAMP_DEBUG
  clock_t end2 = clock();
  sd->timeJac += (end2 - start2);
#endif
 
  // Solving on CPU only
 
  // Loop over the grid cells to calculate sub-model and rxn Jacobians
  for (int i_cell = 0; i_cell < n_cells; ++i_cell) {
    // Set the grid cell state pointers
    md->grid_cell_id = i_cell;
    md->grid_cell_state = &(md->total_state[i_cell * n_state_var]);
    md->grid_cell_env = &(md->total_env[i_cell * CAMP_NUM_ENV_PARAM_]);
    md->grid_cell_rxn_env_data =
        &(md->rxn_env_data[i_cell * md->n_rxn_env_data]);
    md->grid_cell_aero_rep_env_data =
        &(md->aero_rep_env_data[i_cell * md->n_aero_rep_env_data]);
    md->grid_cell_sub_model_env_data =
        &(md->sub_model_env_data[i_cell * md->n_sub_model_env_data]);
 
    // Reset the sub-model and reaction Jacobians
    for (int i = 0; i < SM_NNZ_S(md->J_params); ++i)
      SM_DATA_S(md->J_params)[i] = 0.0;
    jacobian_reset(sd->jac);
 
    // Update the aerosol representations
    aero_rep_update_state(md);
 
    // Run the sub models and get the sub-model Jacobian
    sub_model_calculate(md);
    sub_model_get_jac_contrib(md, J_param_data, time_step);
    CAMP_DEBUG_JAC(md->J_params, "sub-model Jacobian");
 
#ifdef CAMP_DEBUG
    clock_t start = clock();
#endif
 
#ifndef CAMP_USE_GPU
    // Calculate the reaction Jacobian
    rxn_calc_jac(md, sd->jac, time_step);
#else
    // Add contributions from reactions not implemented on GPU
    rxn_calc_jac_specific_types(md, sd->jac, time_step);
#endif
 
// rxn_calc_jac_specific_types(md, J_rxn_data, time_step);
#ifdef CAMP_DEBUG
    clock_t end = clock();
    sd->timeJac += (end - start);
#endif
 
    // Output the Jacobian to the SUNDIALS J_rxn
    jacobian_output(sd->jac, SM_DATA_S(md->J_rxn));
    CAMP_DEBUG_JAC(md->J_rxn, "reaction Jacobian");
 
    // Set the solver Jacobian using the reaction and sub-model Jacobians
    JacMap *jac_map = md->jac_map;
    SM_DATA_S(md->J_params)[0] = 1.0;  // dummy value for non-sub model calcs
    for (int i_map = 0; i_map < md->n_mapped_values; ++i_map)
      SM_DATA_S(J)
      [i_cell * md->n_per_cell_solver_jac_elem + jac_map[i_map].solver_id] +=
          SM_DATA_S(md->J_rxn)[jac_map[i_map].rxn_id] *
          SM_DATA_S(md->J_params)[jac_map[i_map].param_id];
    CAMP_DEBUG_JAC(J, "solver Jacobian");
  }
 
  // Save the Jacobian for use with derivative calculations
  for (int i_elem = 0; i_elem < SM_NNZ_S(J); ++i_elem)
    SM_DATA_S(md->J_solver)[i_elem] = SM_DATA_S(J)[i_elem];
  N_VScale(1.0, y, md->J_state);
  N_VScale(1.0, deriv, md->J_deriv);
 
#ifdef CAMP_DEBUG
  // Evaluate the Jacobian if flagged to do so
  if (sd->eval_Jac == SUNTRUE) {
    if (!check_Jac(t, y, J, deriv, tmp1, tmp3, solver_data)) {
      ++(sd->Jac_eval_fails);
    }
  }
#endif
 
  return (0);
}
 
/** \brief Check a Jacobian for accuracy
 *
 * This function compares Jacobian elements against differences in derivative
 * calculations for small changes to the state array:
 * \f[
 *   J_{ij}(x) = \frac{f_i(x+\sum_j e_j) - f_i(x)}{\epsilon}
 * \f]
 * where \f$\epsilon_j = 10^{-8} \left|x_j\right|\f$
 *
 * \param t Current time [s]
 * \param y Current state array
 * \param J Jacobian matrix to evaluate
 * \param deriv Current derivative \f$f(y)\f$
 * \param tmp Working array the size of \f$y\f$
 * \param tmp1 Working array the size of \f$y\f$
 * \param solver_data Solver data
 * \return True if Jacobian values are accurate, false otherwise
 */
bool check_Jac(realtype t, N_Vector y, SUNMatrix J, N_Vector deriv,
               N_Vector tmp, N_Vector tmp1, void *solver_data) {
  realtype *d_state = NV_DATA_S(y);
  realtype *d_deriv = NV_DATA_S(deriv);
  bool retval = true;
 
  // Calculate the the derivative for the current state y
  if (f(t, y, deriv, solver_data) != 0) {
    printf("\n Derivative calculation failed.\n");
    return false;
  }
 
  return retval;
}
 
/** \brief Try to improve guesses of y sent to the linear solver
 *
 * This function checks if there are any negative guessed concentrations,
 * and if there are it calculates a set of initial corrections to the
 * guessed state using the state at time \f$t_{n-1}\f$ and the derivative
 * \f$f_{n-1}\f$ and advancing the state according to:
 * \f[
 *   y_n = y_{n-1} + \sum_{j=1}^m h_j * f_j
 * \f]
 * where \f$h_j\f$ is the largest timestep possible where
 * \f[
 *   y_{j-1} + h_j * f_j > 0
 * \f]
 * and
 * \f[
 *   t_n = t_{n-1} + \sum_{j=1}^m h_j
 * \f]
 *
 * \param t_n Current time [s]
 * \param h_n Current time step size [s] If this is set to zero, the change hf
 *            is assumed to be an adjustment where y_n = y_n1 + hf
 * \param y_n Current guess for \f$y(t_n)\f$
 * \param y_n1 \f$y(t_{n-1})\f$
 * \param hf Current guess for change in \f$y\f$ from \f$t_{n-1}\f$ to
 *            \f$t_n\f$ [input/output]
 * \param solver_data Solver data
 * \param tmp1 Temporary vector for calculations
 * \param corr Vector of calculated adjustments to \f$y(t_n)\f$ [output]
 * \return 1 if corrections were calculated, 0 if not
 */
#ifdef CAMP_CUSTOM_CVODE
int guess_helper(const realtype t_n, const realtype h_n, N_Vector y_n,
                 N_Vector y_n1, N_Vector hf, void *solver_data, N_Vector tmp1,
                 N_Vector corr) {
  SolverData *sd = (SolverData *)solver_data;
  realtype *ay_n = NV_DATA_S(y_n);
  realtype *ay_n1 = NV_DATA_S(y_n1);
  realtype *atmp1 = NV_DATA_S(tmp1);
  realtype *acorr = NV_DATA_S(corr);
  realtype *ahf = NV_DATA_S(hf);
  int n_elem = NV_LENGTH_S(y_n);
 
  // Only try improvements when negative concentrations are predicted
  if (N_VMin(y_n) > -SMALL) return 0;
 
  CAMP_DEBUG_PRINT_FULL("Trying to improve guess");
 
  // Copy \f$y(t_{n-1})\f$ to working array
  N_VScale(ONE, y_n1, tmp1);
 
  // Get  \f$f(t_{n-1})\f$
  if (h_n > ZERO) {
    N_VScale(ONE / h_n, hf, corr);
  } else {
    N_VScale(ONE, hf, corr);
  }
  CAMP_DEBUG_PRINT("Got f0");
 
  // Advance state interatively
  realtype t_0 = h_n > ZERO ? t_n - h_n : t_n - ONE;
  realtype t_j = ZERO;
  int iter = 0;
  for (; iter < GUESS_MAX_ITER && t_0 + t_j < t_n; iter++) {
    // Calculate \f$h_j\f$
    realtype h_j = t_n - (t_0 + t_j);
    int i_fast = -1;
    for (int i = 0; i < n_elem; i++) {
      realtype t_star = -atmp1[i] / acorr[i];
      if ((t_star > ZERO || (t_star == ZERO && acorr[i] < ZERO)) &&
          t_star < h_j) {
        h_j = t_star;
        i_fast = i;
      }
    }
 
    // Scale incomplete jumps
    if (i_fast >= 0 && h_n > ZERO)
      h_j *= 0.95 + 0.1 * iter / (double)GUESS_MAX_ITER;
    h_j = t_n < t_0 + t_j + h_j ? t_n - (t_0 + t_j) : h_j;
 
    // Only make small changes to adjustment vectors used in Newton iteration
    if (h_n == ZERO &&
        t_n - (h_j + t_j + t_0) > ((CVodeMem)sd->cvode_mem)->cv_reltol)
      return -1;
 
    // Advance the state
    N_VLinearSum(ONE, tmp1, h_j, corr, tmp1);
    CAMP_DEBUG_PRINT_FULL("Advanced state");
 
    // Advance t_j
    t_j += h_j;
 
    // Recalculate the time derivative \f$f(t_j)\f$
    if (f(t_0 + t_j, tmp1, corr, solver_data) != 0) {
      CAMP_DEBUG_PRINT("Unexpected failure in guess helper!");
      N_VConst(ZERO, corr);
      return -1;
    }
    ((CVodeMem)sd->cvode_mem)->cv_nfe++;
 
    if (iter == GUESS_MAX_ITER - 1 && t_0 + t_j < t_n) {
      CAMP_DEBUG_PRINT("Max guess iterations reached!");
      if (h_n == ZERO) return -1;
    }
  }
 
  CAMP_DEBUG_PRINT_INT("Guessed y_h in steps:", iter);
 
  // Set the correction vector
  N_VLinearSum(ONE, tmp1, -ONE, y_n, corr);
 
  // Scale the initial corrections
  if (h_n > ZERO) N_VScale(0.999, corr, corr);
 
  // Update the hf vector
  N_VLinearSum(ONE, tmp1, -ONE, y_n1, hf);
 
  return 1;
}
#endif
 
/** \brief Create a sparse Jacobian matrix based on model data
 *
 * \param solver_data A pointer to the SolverData
 * \return Sparse Jacobian matrix with all possible non-zero elements intialize
 *         to 1.0
 */
SUNMatrix get_jac_init(SolverData *solver_data) {
  int n_rxn;                      /* number of reactions in the mechanism
                                   * (stored in first position in *rxn_data) */
  sunindextype n_jac_elem_rxn;    /* number of potentially non-zero Jacobian
                                     elements in the reaction matrix*/
  sunindextype n_jac_elem_param;  /* number of potentially non-zero Jacobian
                                     elements in the reaction matrix*/
  sunindextype n_jac_elem_solver; /* number of potentially non-zero Jacobian
                                     elements in the reaction matrix*/
  // Number of grid cells
  int n_cells = solver_data->model_data.n_cells;
 
  // Number of variables on the state array per grid cell
  // (these are the ids the reactions are initialized with)
  int n_state_var = solver_data->model_data.n_per_cell_state_var;
 
  // Number of total state variables
  int n_state_var_total = n_state_var * n_cells;
 
  // Number of solver variables per grid cell (excludes constants, parameters,
  // etc.)
  int n_dep_var = solver_data->model_data.n_per_cell_dep_var;
 
  // Number of total solver variables
  int n_dep_var_total = n_dep_var * n_cells;
 
  // Initialize the Jacobian for reactions
  if (jacobian_initialize_empty(&(solver_data->jac),
                                (unsigned int)n_state_var) != 1) {
    printf("\n\nERROR allocating Jacobian structure\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Add diagonal elements by default
  for (unsigned int i_spec = 0; i_spec < n_state_var; ++i_spec) {
    jacobian_register_element(&(solver_data->jac), i_spec, i_spec);
  }
 
  // Fill in the 2D array of flags with Jacobian elements used by the
  // mechanism reactions for a single grid cell
  rxn_get_used_jac_elem(&(solver_data->model_data), &(solver_data->jac));
 
  // Build the sparse Jacobian
  if (jacobian_build_matrix(&(solver_data->jac)) != 1) {
    printf("\n\nERROR building sparse full-state Jacobian\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Determine the number of non-zero Jacobian elements per grid cell
  n_jac_elem_rxn = jacobian_number_of_elements(solver_data->jac);
 
  // Save number of reaction jacobian elements per grid cell
  solver_data->model_data.n_per_cell_rxn_jac_elem = (int)n_jac_elem_rxn;
 
  // Initialize the sparse matrix (sized for one grid cell)
  solver_data->model_data.J_rxn =
      SUNSparseMatrix(n_state_var, n_state_var, n_jac_elem_rxn, CSC_MAT);
 
  // Set the column and row indices
  for (unsigned int i_col = 0; i_col <= n_state_var; ++i_col) {
    (SM_INDEXPTRS_S(solver_data->model_data.J_rxn))[i_col] =
        jacobian_column_pointer_value(solver_data->jac, i_col);
  }
  for (unsigned int i_elem = 0; i_elem < n_jac_elem_rxn; ++i_elem) {
    (SM_DATA_S(solver_data->model_data.J_rxn))[i_elem] = (realtype)0.0;
    (SM_INDEXVALS_S(solver_data->model_data.J_rxn))[i_elem] =
        jacobian_row_index(solver_data->jac, i_elem);
  }
 
  // Build the set of time derivative ids
  int *deriv_ids = (int *)malloc(sizeof(int) * n_state_var);
 
  if (deriv_ids == NULL) {
    printf("\n\nERROR allocating space for derivative ids\n\n");
    exit(EXIT_FAILURE);
  }
  int i_dep_var = 0;
  for (int i_spec = 0; i_spec < n_state_var; i_spec++) {
    if (solver_data->model_data.var_type[i_spec] == CHEM_SPEC_VARIABLE) {
      deriv_ids[i_spec] = i_dep_var++;
    } else {
      deriv_ids[i_spec] = -1;
    }
  }
 
  // Update the ids in the reaction data
  rxn_update_ids(&(solver_data->model_data), deriv_ids, solver_data->jac);
 
  ////////////////////////////////////////////////////////////////////////
  // Get the Jacobian elements used in sub model parameter calculations //
  ////////////////////////////////////////////////////////////////////////
 
  // Initialize the Jacobian for sub-model parameters
  Jacobian param_jac;
  if (jacobian_initialize_empty(&param_jac, (unsigned int)n_state_var) != 1) {
    printf("\n\nERROR allocating sub-model Jacobian structure\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Set up a dummy element at the first position
  jacobian_register_element(&param_jac, 0, 0);
 
  // Fill in the 2D array of flags with Jacobian elements used by the
  // mechanism sub models
  sub_model_get_used_jac_elem(&(solver_data->model_data), &param_jac);
 
  // Build the sparse Jacobian for sub-model parameters
  if (jacobian_build_matrix(&param_jac) != 1) {
    printf("\n\nERROR building sparse Jacobian for sub-model parameters\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Save the number of sub model Jacobian elements per grid cell
  n_jac_elem_param = jacobian_number_of_elements(param_jac);
  solver_data->model_data.n_per_cell_param_jac_elem = (int)n_jac_elem_param;
 
  // Set up the parameter Jacobian (sized for one grid cell)
  // Initialize the sparse matrix with one extra element (at the first position)
  // for use in mapping that is set to 1.0. (This is safe because there can be
  // no elements on the diagonal in the sub model Jacobian.)
  solver_data->model_data.J_params =
      SUNSparseMatrix(n_state_var, n_state_var, n_jac_elem_param, CSC_MAT);
 
  // Set the column and row indices
  for (unsigned int i_col = 0; i_col <= n_state_var; ++i_col) {
    (SM_INDEXPTRS_S(solver_data->model_data.J_params))[i_col] =
        jacobian_column_pointer_value(param_jac, i_col);
  }
  for (unsigned int i_elem = 0; i_elem < n_jac_elem_param; ++i_elem) {
    (SM_DATA_S(solver_data->model_data.J_params))[i_elem] = (realtype)0.0;
    (SM_INDEXVALS_S(solver_data->model_data.J_params))[i_elem] =
        jacobian_row_index(param_jac, i_elem);
  }
 
  // Update the ids in the sub model data
  sub_model_update_ids(&(solver_data->model_data), deriv_ids, param_jac);
 
  ////////////////////////////////
  // Set up the solver Jacobian //
  ////////////////////////////////
 
  // Initialize the Jacobian for sub-model parameters
  Jacobian solver_jac;
  if (jacobian_initialize_empty(&solver_jac, (unsigned int)n_state_var) != 1) {
    printf("\n\nERROR allocating solver Jacobian structure\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Determine the structure of the solver Jacobian and number of mapped values
  int n_mapped_values = 0;
  for (int i_ind = 0; i_ind < n_state_var; ++i_ind) {
    for (int i_dep = 0; i_dep < n_state_var; ++i_dep) {
      // skip dependent species that are not solver variables and
      // depenedent species that aren't used by any reaction
      if (solver_data->model_data.var_type[i_dep] != CHEM_SPEC_VARIABLE ||
          jacobian_get_element_id(solver_data->jac, i_dep, i_ind) == -1)
        continue;
      // If both elements are variable, use the rxn Jacobian only
      if (solver_data->model_data.var_type[i_ind] == CHEM_SPEC_VARIABLE &&
          solver_data->model_data.var_type[i_dep] == CHEM_SPEC_VARIABLE) {
        jacobian_register_element(&solver_jac, i_dep, i_ind);
        ++n_mapped_values;
        continue;
      }
      // Check the sub model Jacobian for remaining conditions
      /// \todo Make the Jacobian mapping recursive for sub model parameters
      ///       that depend on other sub model parameters
      for (int j_ind = 0; j_ind < n_state_var; ++j_ind) {
        if (jacobian_get_element_id(param_jac, i_ind, j_ind) != -1 &&
            solver_data->model_data.var_type[j_ind] == CHEM_SPEC_VARIABLE) {
          jacobian_register_element(&solver_jac, i_dep, j_ind);
          ++n_mapped_values;
        }
      }
    }
  }
 
  // Build the sparse solver Jacobian
  if (jacobian_build_matrix(&solver_jac) != 1) {
    printf("\n\nERROR building sparse Jacobian for the solver\n\n");
    exit(EXIT_FAILURE);
  }
 
  // Save the number of non-zero Jacobian elements
  n_jac_elem_solver = jacobian_number_of_elements(solver_jac);
  solver_data->model_data.n_per_cell_solver_jac_elem = (int)n_jac_elem_solver;
 
  // Initialize the sparse matrix (for solver state array including all cells)
  SUNMatrix M = SUNSparseMatrix(n_dep_var_total, n_dep_var_total,
                                n_jac_elem_solver * n_cells, CSC_MAT);
  solver_data->model_data.J_solver = SUNSparseMatrix(
      n_dep_var_total, n_dep_var_total, n_jac_elem_solver * n_cells, CSC_MAT);
 
  // Set the column and row indices
  for (unsigned int i_cell = 0; i_cell < n_cells; ++i_cell) {
    for (unsigned int cell_col = 0; cell_col < n_state_var; ++cell_col) {
      if (deriv_ids[cell_col] == -1) continue;
      unsigned int i_col = deriv_ids[cell_col] + i_cell * n_dep_var;
      (SM_INDEXPTRS_S(M))[i_col] =
          (SM_INDEXPTRS_S(solver_data->model_data.J_solver))[i_col] =
              jacobian_column_pointer_value(solver_jac, cell_col) +
              i_cell * n_jac_elem_solver;
    }
    for (unsigned int cell_elem = 0; cell_elem < n_jac_elem_solver;
         ++cell_elem) {
      unsigned int i_elem = cell_elem + i_cell * n_jac_elem_solver;
      (SM_DATA_S(M))[i_elem] =
          (SM_DATA_S(solver_data->model_data.J_solver))[i_elem] = (realtype)0.0;
      (SM_INDEXVALS_S(M))[i_elem] =
          (SM_INDEXVALS_S(solver_data->model_data.J_solver))[i_elem] =
              deriv_ids[jacobian_row_index(solver_jac, cell_elem)] +
              i_cell * n_dep_var;
    }
  }
  (SM_INDEXPTRS_S(M))[n_cells * n_dep_var] =
      (SM_INDEXPTRS_S(solver_data->model_data.J_solver))[n_cells * n_dep_var] =
          n_cells * n_jac_elem_solver;
 
  // Allocate space for the map
  solver_data->model_data.n_mapped_values = n_mapped_values;
  solver_data->model_data.jac_map =
      (JacMap *)malloc(sizeof(JacMap) * n_mapped_values);
  if (solver_data->model_data.jac_map == NULL) {
    printf("\n\nERROR allocating space for jacobian map\n\n");
    exit(EXIT_FAILURE);
  }
  JacMap *map = solver_data->model_data.jac_map;
 
  // Set map indices (when no sub-model value is used, the param_id is
  // set to 0 which maps to a fixed value of 1.0
  int i_mapped_value = 0;
  for (unsigned int i_ind = 0; i_ind < n_state_var; ++i_ind) {
    for (unsigned int i_elem =
             jacobian_column_pointer_value(solver_data->jac, i_ind);
         i_elem < jacobian_column_pointer_value(solver_data->jac, i_ind + 1);
         ++i_elem) {
      unsigned int i_dep = jacobian_row_index(solver_data->jac, i_elem);
      // skip dependent species that are not solver variables and
      // depenedent species that aren't used by any reaction
      if (solver_data->model_data.var_type[i_dep] != CHEM_SPEC_VARIABLE ||
          jacobian_get_element_id(solver_data->jac, i_dep, i_ind) == -1)
        continue;
      // If both elements are variable, use the rxn Jacobian only
      if (solver_data->model_data.var_type[i_ind] == CHEM_SPEC_VARIABLE &&
          solver_data->model_data.var_type[i_dep] == CHEM_SPEC_VARIABLE) {
        map[i_mapped_value].solver_id =
            jacobian_get_element_id(solver_jac, i_dep, i_ind);
        map[i_mapped_value].rxn_id = i_elem;
        map[i_mapped_value].param_id = 0;
        ++i_mapped_value;
        continue;
      }
      // Check the sub model Jacobian for remaining conditions
      // (variable dependent species; independent parameter from sub model)
      for (int j_ind = 0; j_ind < n_state_var; ++j_ind) {
        if (jacobian_get_element_id(param_jac, i_ind, j_ind) != -1 &&
            solver_data->model_data.var_type[j_ind] == CHEM_SPEC_VARIABLE) {
          map[i_mapped_value].solver_id =
              jacobian_get_element_id(solver_jac, i_dep, j_ind);
          map[i_mapped_value].rxn_id = i_elem;
          map[i_mapped_value].param_id =
              jacobian_get_element_id(param_jac, i_ind, j_ind);
          ++i_mapped_value;
        }
      }
    }
  }
 
  SolverData *sd = solver_data;
  CAMP_DEBUG_JAC_STRUCT(sd->model_data.J_params, "Param struct");
  CAMP_DEBUG_JAC_STRUCT(sd->model_data.J_rxn, "Reaction struct");
  CAMP_DEBUG_JAC_STRUCT(M, "Solver struct");
 
  if (i_mapped_value != n_mapped_values) {
    printf("[ERROR-340355266] Internal error");
    exit(EXIT_FAILURE);
  }
 
  // Create vectors to store Jacobian state and derivative data
  solver_data->model_data.J_state = N_VClone(solver_data->y);
  solver_data->model_data.J_deriv = N_VClone(solver_data->y);
  solver_data->model_data.J_tmp = N_VClone(solver_data->y);
  solver_data->model_data.J_tmp2 = N_VClone(solver_data->y);
 
  // Initialize the Jacobian state and derivative arrays to zero
  // for use before the first call to Jac()
  N_VConst(0.0, solver_data->model_data.J_state);
  N_VConst(0.0, solver_data->model_data.J_deriv);
 
  // Free the memory used
  jacobian_free(&param_jac);
  jacobian_free(&solver_jac);
  free(deriv_ids);
 
  return M;
}
 
/** \brief Check the return value of a SUNDIALS function
 *
 * \param flag_value A pointer to check (either for NULL, or as an int pointer
 *                   giving the flag value
 * \param func_name A string giving the function name returning this result code
 * \param opt A flag indicating the type of check to perform (0 for NULL
 *            pointer check; 1 for integer flag check)
 * \return Flag indicating CAMP_SOLVER_SUCCESS or CAMP_SOLVER_FAIL
 */
int check_flag(void *flag_value, char *func_name, int opt) {
  int *err_flag;
 
  /* Check for a NULL pointer */
  if (opt == 0 && flag_value == NULL) {
    fprintf(stderr, "\nSUNDIALS_ERROR: %s() failed - returned NULL pointer\n\n",
            func_name);
    return CAMP_SOLVER_FAIL;
  }
 
  /* Check if flag < 0 */
  else if (opt == 1) {
    err_flag = (int *)flag_value;
    if (*err_flag < 0) {
      fprintf(stderr, "\nSUNDIALS_ERROR: %s() failed with flag = %d\n\n",
              func_name, *err_flag);
      return CAMP_SOLVER_FAIL;
    }
  }
  return CAMP_SOLVER_SUCCESS;
}
 
/** \brief Check the return value of a SUNDIALS function and exit on failure
 *
 * \param flag_value A pointer to check (either for NULL, or as an int pointer
 *                   giving the flag value
 * \param func_name A string giving the function name returning this result code
 * \param opt A flag indicating the type of check to perform (0 for NULL
 *            pointer check; 1 for integer flag check)
 */
void check_flag_fail(void *flag_value, char *func_name, int opt) {
  if (check_flag(flag_value, func_name, opt) == CAMP_SOLVER_FAIL) {
    exit(EXIT_FAILURE);
  }
}
 
/** \brief Reset the timers for solver functions
 *
 * \param solver_data Pointer to the SolverData object with timers to reset
 */
#ifdef CAMP_USE_SUNDIALS
void solver_reset_timers(void *solver_data) {
  SolverData *sd = (SolverData *)solver_data;
 
#ifdef CAMP_DEBUG
  sd->counterDeriv = 0;
  sd->counterJac = 0;
  sd->timeDeriv = 0;
  sd->timeJac = 0;
#endif
}
#endif
 
/** \brief Print solver statistics
 *
 * \param cvode_mem Solver object
 */
static void solver_print_stats(void *cvode_mem) {
  long int nst, nfe, nsetups, nje, nfeLS, nni, ncfn, netf, nge;
  realtype last_h, curr_h;
  int flag;
 
  flag = CVodeGetNumSteps(cvode_mem, &nst);
  if (check_flag(&flag, "CVodeGetNumSteps", 1) == CAMP_SOLVER_FAIL) return;
  flag = CVodeGetNumRhsEvals(cvode_mem, &nfe);
  if (check_flag(&flag, "CVodeGetNumRhsEvals", 1) == CAMP_SOLVER_FAIL) return;
  flag = CVodeGetNumLinSolvSetups(cvode_mem, &nsetups);
  if (check_flag(&flag, "CVodeGetNumLinSolveSetups", 1) == CAMP_SOLVER_FAIL)
    return;
  flag = CVodeGetNumErrTestFails(cvode_mem, &netf);
  if (check_flag(&flag, "CVodeGetNumErrTestFails", 1) == CAMP_SOLVER_FAIL)
    return;
  flag = CVodeGetNumNonlinSolvIters(cvode_mem, &nni);
  if (check_flag(&flag, "CVodeGetNonlinSolvIters", 1) == CAMP_SOLVER_FAIL)
    return;
  flag = CVodeGetNumNonlinSolvConvFails(cvode_mem, &ncfn);
  if (check_flag(&flag, "CVodeGetNumNonlinSolvConvFails", 1) ==
      CAMP_SOLVER_FAIL)
    return;
  flag = CVDlsGetNumJacEvals(cvode_mem, &nje);
  if (check_flag(&flag, "CVDlsGetNumJacEvals", 1) == CAMP_SOLVER_FAIL) return;
  flag = CVDlsGetNumRhsEvals(cvode_mem, &nfeLS);
  if (check_flag(&flag, "CVDlsGetNumRhsEvals", 1) == CAMP_SOLVER_FAIL) return;
  flag = CVodeGetNumGEvals(cvode_mem, &nge);
  if (check_flag(&flag, "CVodeGetNumGEvals", 1) == CAMP_SOLVER_FAIL) return;
  flag = CVodeGetLastStep(cvode_mem, &last_h);
  if (check_flag(&flag, "CVodeGetLastStep", 1) == CAMP_SOLVER_FAIL) return;
  flag = CVodeGetCurrentStep(cvode_mem, &curr_h);
  if (check_flag(&flag, "CVodeGetCurrentStep", 1) == CAMP_SOLVER_FAIL) return;
 
  printf("\nSUNDIALS Solver Statistics:\n");
  printf("number of steps = %-6ld RHS evals = %-6ld LS setups = %-6ld\n", nst,
         nfe, nsetups);
  printf("error test fails = %-6ld LS iters = %-6ld NLS iters = %-6ld\n", netf,
         nni, ncfn);
  printf(
      "NL conv fails = %-6ld Dls Jac evals = %-6ld Dls RHS evals = %-6ld G "
      "evals ="
      " %-6ld\n",
      ncfn, nje, nfeLS, nge);
  printf("Last time step = %le Next time step = %le\n", last_h, curr_h);
}
 
#endif  // CAMP_USE_SUNDIALS
 
/** \brief Free a SolverData object
 *
 * \param solver_data Pointer to the SolverData object to free
 */
void solver_free(void *solver_data) {
  SolverData *sd = (SolverData *)solver_data;
 
#ifdef CAMP_USE_SUNDIALS
  // free the SUNDIALS solver
  CVodeFree(&(sd->cvode_mem));
 
  // free the absolute tolerance vector
  N_VDestroy(sd->abs_tol_nv);
 
  // free the TimeDerivative
  time_derivative_free(sd->time_deriv);
 
  // free the Jacobian
  jacobian_free(&(sd->jac));
 
  // free the derivative vectors
  N_VDestroy(sd->y);
  N_VDestroy(sd->deriv);
 
  // destroy the Jacobian marix
  SUNMatDestroy(sd->J);
 
  // destroy Jacobian matrix for guessing state
  SUNMatDestroy(sd->J_guess);
 
  // free the linear solver
  SUNLinSolFree(sd->ls);
#endif
 
  // Free the allocated ModelData
  model_free(sd->model_data);
 
  // free the SolverData object
  free(sd);
}
 
#ifdef CAMP_USE_SUNDIALS
/** \brief Determine if there is anything to solve
 *
 * If the solver state concentrations and the derivative vector are very small,
 * there is no point running the solver
 */
bool is_anything_going_on_here(SolverData *sd, realtype t_initial,
                               realtype t_final) {
  ModelData *md = &(sd->model_data);
 
  if (f(t_initial, sd->y, sd->deriv, sd)) {
    int i_dep_var = 0;
    for (int i_cell = 0; i_cell < md->n_cells; ++i_cell) {
      for (int i_spec = 0; i_spec < md->n_per_cell_state_var; ++i_spec) {
        if (md->var_type[i_spec] == CHEM_SPEC_VARIABLE) {
          if (NV_Ith_S(sd->y, i_dep_var) >
              NV_Ith_S(sd->abs_tol_nv, i_dep_var) * 1.0e-10)
            return true;
          if (NV_Ith_S(sd->deriv, i_dep_var) * (t_final - t_initial) >
              NV_Ith_S(sd->abs_tol_nv, i_dep_var) * 1.0e-10)
            return true;
          i_dep_var++;
        }
      }
    }
    return false;
  }
 
  return true;
}
#endif
 
/** \brief Custom error handling function
 *
 * This is used for quiet operation. Solver failures are returned with a flag
 * from the solver_run() function.
 */
void error_handler(int error_code, const char *module, const char *function,
                   char *msg, void *sd) {
  // Do nothing
}
 
/** \brief Free a ModelData object
 *
 * \param model_data Pointer to the ModelData object to free
 */
void model_free(ModelData model_data) {
#ifdef CAMP_USE_GPU
  // free_gpu_cu();
#endif
 
#ifdef CAMP_USE_SUNDIALS
  // Destroy the initialized Jacbobian matrix
  SUNMatDestroy(model_data.J_init);
  SUNMatDestroy(model_data.J_rxn);
  SUNMatDestroy(model_data.J_params);
  SUNMatDestroy(model_data.J_solver);
  N_VDestroy(model_data.J_state);
  N_VDestroy(model_data.J_deriv);
  N_VDestroy(model_data.J_tmp);
  N_VDestroy(model_data.J_tmp2);
#endif
  free(model_data.jac_map);
  free(model_data.jac_map_params);
  free(model_data.var_type);
  free(model_data.rxn_int_data);
  free(model_data.rxn_float_data);
  free(model_data.rxn_env_data);
  free(model_data.rxn_int_indices);
  free(model_data.rxn_float_indices);
  free(model_data.rxn_env_idx);
  free(model_data.aero_phase_int_data);
  free(model_data.aero_phase_float_data);
  free(model_data.aero_phase_int_indices);
  free(model_data.aero_phase_float_indices);
  free(model_data.aero_rep_int_data);
  free(model_data.aero_rep_float_data);
  free(model_data.aero_rep_env_data);
  free(model_data.aero_rep_int_indices);
  free(model_data.aero_rep_float_indices);
  free(model_data.aero_rep_env_idx);
  free(model_data.sub_model_int_data);
  free(model_data.sub_model_float_data);
  free(model_data.sub_model_env_data);
  free(model_data.sub_model_int_indices);
  free(model_data.sub_model_float_indices);
  free(model_data.sub_model_env_idx);
}
 
/** \brief Free update data
 *
 * \param update_data Object to free
 */
void solver_free_update_data(void *update_data) { free(update_data); }