islre.h

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/* src/islre.h
 *
 * Copyright (C) 2011-2018 Dongdong Li
 *
 * 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 Foundataion; either version 3 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
 * MERCHANTABLITY 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.
 */

#define PROGRAM_NAME "ISLRE"                   // program name
#define PROGRAM_COMMAND "islre"                // command name
#define PROGRAM_SITE "http://www.islec.net"    // program website
#define COPYRIGHT "2011-2015"                  // copyright year
#define AUTHOR "Dongdong Li"                   // author
#define AUTHOR_EMAIL "ddong_li@hotmail.com"    // author email

#define R 8.314
#define PRESSURE 1.0
#define TEMP_FILE "temp.db"

#define C1 4.5810          // higher order constants
#define C2 0.7237          //
#define C3 0.0120          //
#define C4 0.5280          //

#define WATER_SYMBOL "H2O(aq)"
#define H_SYMBOL "H+(aq)"

#define AW  1               // water activity
#define GA  2               // mean activity coefficient
#define SOL 3               // solubilities

char BLOCK_KEYWORDS[2][64] = {"COMPONENTS",
                  "PHASES"
};

char PHASE_KEYWORDS[4][64] = {"GAS",
                  "LIQUID",
                  "SOLID",
                              "SOLIDSOLUTION"
};

char PROCESS[5][64] = {"EQUILIBRIUM",
                       "EVAPORATION",
                       "FREEZING",
                       "HEATING",
                       "MIXING"};

typedef struct ELEMENT
{
  char   element_symbol[2];
  int    element_number;
  double element_mass;
}ELEMENT;

typedef struct SPECIES
{
  char species_symbol[64];
  int  charge;
  double  *elements;
  double thermo_coeff[7];
}SPECIES;

typedef struct IIBINPARAM
{
  char species_s1[64];
  char species_s2[64];
  double alpha;
  double alpha1;
  double B0ss[6];
  double B1ss[6];
}IIBINPARAM;

typedef struct NNBINPARAM
{
  char species_s1[64];
  char species_s2[64];
  double Wss[6];
  double Uss[6];
}NNBINPARAM;

typedef struct NIITERPARAM
{
  char species_s1[64];
  char species_s2[64];
  char species_s3[64];
  double Wsss[6];
  double Usss[6];
  double Vsss[6];
}NIITERPARAM;

typedef struct IIITERPARAM
{
  char species_s1[64];
  char species_s2[64];
  char species_s3[64];
  double Wsss[6];
}IIITERPARAM;

typedef struct NIIIQUAPARAM
{
  char species_s1[64];
  char species_s2[64];
  char species_s3[64];
  char species_s4[64];
  double Qssss[6];
  double Yssss[6];
}NIIIQUAPARAM;

typedef struct NNIIQUAPARAM
{
  char species_s1[64];
  char species_s2[64];
  char species_s3[64];
  char species_s4[64];
  double Yssss[6];
}NNIIQUAPARAM;

typedef struct SUBRPARAM
{
  char species_a[64];
  char species_b[64];
  double A0;
  double A1;
}SUBRPARAM;

typedef struct GAS_PHASE
{
  int species_num;
  SPECIES *gas_species;
}GAS_PHASE;

typedef struct AQUEOUS_PHASE
{
  int species_num;
  SPECIES *aqueous_species;
  int ii_bin_param_num;
  IIBINPARAM *ii_bin_params;
  int nn_bin_param_num;
  NNBINPARAM *nn_bin_params;
  int nii_ter_param_num;
  NIITERPARAM *nii_ter_params;
  int iii_ter_param_num;
  IIITERPARAM *iii_ter_params;
  int niii_qua_param_num;
  NIIIQUAPARAM *niii_qua_params;
  int nnii_qua_param_num;
  NNIIQUAPARAM *nnii_qua_params;
}AQUEOUS_PHASE;

typedef struct SOLID_PHASE
{
  int species_num;
  SPECIES *solid_species;
}SOLID_PHASE;

typedef struct SOLIDSOLUTION_PHASE
{
  int species_num;
  SPECIES *solidsolution_species;
  int param_num;
  SUBRPARAM *params;
}SOLIDSOLUTION_PHASE;

typedef struct PHASES
{
  GAS_PHASE *gas;
  AQUEOUS_PHASE *aqueous;
  SOLID_PHASE *solids;
  SOLIDSOLUTION_PHASE *solidsolution;
}PHASES;

typedef struct EXPAW
{
  double T;
  double P;
  int index;
  double *component;
  double value;
  double sigma;
}EXPAW;

typedef struct EXPPH
{
  double T;
  double P;
  int index;
  double *component;
  double value;
  double sigma;
}EXPPH;

typedef struct EXPSOL
{
  double T;
  double P;
  double *component;
  int index;
  double *species;
  double lnk;
  double sigma;
}EXPSOL;

typedef struct EXPSP
{
  double T;
  double P;
  int index;
  double *species;
  double value;
  double sigma;
}EXPSP;

typedef struct FITPARAM
{
  double value;
  int aq_index;
  int param_type;
  int param_index;
  int param_sub_type;
  int coeff_index;
}FITPARAM;

int total_comp_num;             // component number
int gas_phase_num;              //
int aqueous_phase_num;          //
int solid_phase_num;            //
int solidsolution_phase_num;    // solid solution phase number
int total_phase_num;            // solid phase number
int total_species_num;          // total species number

char block_keyword[32];     //
char phase_keyword[32];         //

ELEMENT *components;            //
PHASES phases;   //

double **coeff_matrix;          // coeffcients matrix

double system_T;                // temperature system
double system_P;                // system pressure
double system_charge;           // system total charge
double *total_components;       // total components given initally

double *n_eq;                   // molal number of species in equilibrium
double **naq_eq;
double gibbs_eq;                // Total Gibbs energy of the whole system in equilibrium
bool successed;                 // Gibbs energy minimization successed flag

int total_param_num;            // total parameter number

int total_exp_aw_num;           // water activity experimental data number
int total_exp_ph_num;           // ph experimental data number
int total_exp_sp_num;           // species experimental data number
int total_exp_r_num;            // mean ionic activity coefficient experimental data number
int total_exp_l_num;            // apparent relative molar enthalpy experimental data number
int total_exp_dilh_num;         // enthalpy of dilution experimental data number
int total_exp_cp_num;           // apparent molar heat capacity experimental data number
int total_exp_alpha_num;        // degree of dissociation experimental data number
int total_exp_sol_num;          // solubility experimental data number

int fitted_param_num;
FITPARAM *fitted_param;

EXPAW *expaw;
EXPSOL *expsol;
EXPPH *expph;
EXPSP *expsp;

/*
 * load databank
 * input: databank file name
 * temp: temp file name
 */
extern bool load_db (char *input, char *temp);

extern bool load_exp (char *exp);

extern bool test_load ();

extern bool test_models ();

extern double psc_r (AQUEOUS_PHASE aq, int index, double *n, double T, double P);

extern double psc_a (AQUEOUS_PHASE aq, int index, double *n, double T, double P);

extern double rkg_a (SOLIDSOLUTION_PHASE ss, int index, double *n, double T, double P);

extern int gem_ipopt ();