islec.h

Go to the documentation of this file.

/* src/islec.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 "ISLEC"                 // program name
#define PROGRAM_COMMAND "islec"              // command name
#define PROGRAM_SITE "http://www.islec.net"  // program website
#define COPYRIGHT "2011-2018"                // 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"

/* higer order electrostatic term constants C1 to C3 */
#define C1 4.5810
#define C2 0.7237
#define C3 0.0120
#define C4 0.5280

#define WATER_SYMBOL "H2O(aq)"

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"};

char PROPERTY[6][64] = {"AW",
                        "GAMMA",
                        "LPHI",
                        "HDIL",
                        "CPHI",
                        "LNK"};

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;

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;            // element component array
PHASES phases;                  // phase object

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 gibbs_eq;                // Total Gibbs energy of the whole system in equilibrium
bool successed;                 // Gibbs energy minimization successed flag

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

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 ();