cs_atmo_chemistry.h

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#ifndef __CS_ATMO_CHEMISTRY_H__
#define __CS_ATMO_CHEMISTRY_H__
 
/*============================================================================
 * Main for atmospheric chemistry related functions
 *============================================================================*/
 
/*
  This file is part of code_saturne, a general-purpose CFD tool.
 
  Copyright (C) 1998-2025 EDF S.A.
 
  This program is free software; you can redistribute it and/or modify it under
  the terms of the GNU General Public License as published by the Free Software
  Foundation; either version 2 of the License, or (at your option) any later
  version.
 
  This program is distributed in the hope that it will be useful, but WITHOUT
  ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
  FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
  details.
 
  You should have received a copy of the GNU General Public License along with
  this program; if not, write to the Free Software Foundation, Inc., 51 Franklin
  Street, Fifth Floor, Boston, MA 02110-1301, USA.
*/
 
/*----------------------------------------------------------------------------*/
 
/*----------------------------------------------------------------------------
 * Local headers
 *----------------------------------------------------------------------------*/
 
#include "base/cs_defs.h"
 
/*----------------------------------------------------------------------------*/
 
BEGIN_C_DECLS
 
/*============================================================================
 * Local Macro definitions
 *============================================================================*/
 
/*============================================================================
 * Type definitions
 *============================================================================*/
 
/*----------------------------------------------------------------------------
 * Atmospheric aerosol external library
 *----------------------------------------------------------------------------*/
 
typedef enum {
 
  CS_ATMO_AEROSOL_OFF = 0,
  CS_ATMO_AEROSOL_SSH = 1
 
} cs_atmo_aerosol_type_t;
 
/*----------------------------------------------------------------------------
 * Atmospheric chemistry options descriptor
 *----------------------------------------------------------------------------*/
 
typedef struct {
 
  int model;
  int n_species;
  int n_reactions;
 
  int chemistry_sep_mode;
 
  /* Flag to deactivate photolysis */
  bool chemistry_with_photolysis;
 
  cs_atmo_aerosol_type_t aerosol_model;
 
  bool frozen_gas_chem;
  bool init_gas_with_lib;
  bool init_aero_with_lib;
  int n_layer;
  int n_size;
  char *spack_file_name;
  int *species_to_field_id;
  int *species_profiles_to_field_id;
  cs_real_t *molar_mass;
  int *chempoint;
  cs_real_t *conv_factor_jac;
  cs_real_t *reacnum;
  cs_real_t *dlconc0;
  char *aero_file_name;
  char *chem_conc_file_name;
  char *aero_conc_file_name;
 
  // option for chemestry profiles file
 
  int nt_step_profiles;
  int n_z_profiles;
  int n_species_profiles;
 
  cs_real_t *conc_profiles;
  cs_real_t *z_conc_profiles;
  cs_real_t *t_conc_profiles;
  cs_real_t *x_conc_profiles;
  cs_real_t *y_conc_profiles;
  cs_real_t dt_chemistry_max;
 
} cs_atmo_chemistry_t;
 
/*----------------------------------------------------------------------------
 * Useful constants for chemistry
 *----------------------------------------------------------------------------*/
 
/*============================================================================
 * Static global variables
 *============================================================================*/
 
extern cs_atmo_chemistry_t *cs_glob_atmo_chemistry;
 
/*============================================================================
 * Public function prototypes
 *============================================================================*/
 
/*----------------------------------------------------------------------------*/
/*
 * \brief This function initializes the external aerosol code
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_aerosol_initialize(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief This function finalizes the external aerosol code.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_aerosol_finalize(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief This function fills the given array with gas concentrations from
 *        the external aerosol code.
 *
 * \param[out]  array  gas concentrations
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_aerosol_get_gas(cs_real_t  *array);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief This function computes a time step of gaseous chemistry and aerosols
 *        dynamic using the external aerosol code.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_aerosol_time_advance(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Compute aerosol cloud droplets nucleation when using the atmospheric
 * humid model using a microphysical model.
 *
 * It is taken into account as an additional step split from advection-diffusion
 * equation, hence the droplet number is first clipped if necessary.
 *
 * \param[out]  nc      droplet number (scalar) in 1/cm**3
 * \param[in]   rom     density of air in kg/m**3
 * \param[in]   qldia   mass fraction of liquid water in kg/kg
 * \param[in]   pphy    true pressure in pascals
 * \param[in]   refrad  radiative cooling
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_aerosol_nuclea(cs_real_t         *nc,
                       const cs_real_t   *rom,
                       const cs_real_t   *qldia,
                       const cs_real_t   *pphy,
                       const cs_real_t   *refrad);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Deactivate chemistry initialization procedure
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chemistry_initialization_deactivate(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief initialize gaseous and particulate concentrations and aerosol number
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chem_initialize_dlconc0(void);
 
/*----------------------------------------------------------------------------*/
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chemistry_initialize_conc_profiles(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Initialize chemistry cell kinetic rates arrays.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chemistry_initialize_reacnum(void);
 
/*----------------------------------------------------------------------------*/
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chemistry_finalize(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Print the atmospheric chemistry options to setup.log.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chemistry_log_setup(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Print the atmospheric aerosols options to setup.log.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_aerosol_log_setup(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Check if the chemistry module needs initialization
 *
 * \return int value : 1 if needed, 0 if not
 */
/*----------------------------------------------------------------------------*/
 
int
cs_atmo_chemistry_need_initialization(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief This function sets the file name to initialize the aerosol library.
 *
 * \param[in] file_name  name of the file.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chemistry_set_aerosol_file_name(const char *file_name);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief This function set the file name of the SPACK file.
 *
 * \param[in] file_name  name of the file.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chemistry_set_spack_file_name(const char  *file_name);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief This function declare additional transported variables for
 *        atmospheric module  for the chemistry defined from SPACK.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_declare_chem_from_spack(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Initialize chemistry array.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_init_chemistry(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Reads initial aerosol concentration and number
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_read_aerosol(void);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief Reads the chemistry profile data for the atmospheric chemistry
 *
 * \param[in] mode    if false reading of dimensions only else reading of data
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_read_chemistry_profile(int  mode);
 
/*----------------------------------------------------------------------------*/
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_set_aero_conc_file_name(const char  *file_name);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief This function set the file name of the chemistry concentration file.
 *
 * \param[in] file_name  name of the file.
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_set_chem_conc_file_name(const char  *file_name);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief  Computes the explicit chemical source term for atmospheric
 *         chemistry in case of a semi-coupled resolution
 *
 * \param[in]     f_id          field id
 * \param[out]    st_exp        explicit part of the source term
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_chem_exp_source_terms(int          f_id,
                              cs_real_t    st_exp[]);
 
/*----------------------------------------------------------------------------*/
/*
 * \brief  Calls the rosenbrock resolution for atmospheric chemistry
 */
/*----------------------------------------------------------------------------*/
 
void
cs_atmo_compute_gaseous_chemistry(void);
 
/*----------------------------------------------------------------------------*/
 
END_C_DECLS
 
#endif /* __CS_ATMO_CHEMISTRY_H__ */