islre.h File Reference

Header file of the ISLRE program. More...

Go to the source code of this file.

Data Structures
struct	ELEMENT
struct	SPECIES
struct	IIBINPARAM
struct	NNBINPARAM
struct	NIITERPARAM
struct	IIITERPARAM
struct	NIIIQUAPARAM
struct	NNIIQUAPARAM
struct	SUBRPARAM
struct	GAS_PHASE
struct	AQUEOUS_PHASE
struct	SOLID_PHASE
struct	SOLIDSOLUTION_PHASE
struct	PHASES
struct	EXPAW
struct	EXPPH
struct	EXPSOL
struct	EXPSP
struct	FITPARAM

Macros
#define	PROGRAM_NAME   "ISLRE"
#define	PROGRAM_COMMAND   "islre"
#define	PROGRAM_SITE   "http://www.islec.net"
#define	COPYRIGHT   "2011-2015"
#define	AUTHOR   "Dongdong Li"
#define	AUTHOR_EMAIL   "ddong_li@hotmail.com"
#define	R   8.314
#define	PRESSURE   1.0
#define	TEMP_FILE   "temp.db"
#define	C1   4.5810
#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
#define	GA   2
#define	SOL   3

Typedefs
typedef struct ELEMENT	ELEMENT
typedef struct SPECIES	SPECIES
typedef struct IIBINPARAM	IIBINPARAM
typedef struct NNBINPARAM	NNBINPARAM
typedef struct NIITERPARAM	NIITERPARAM
typedef struct IIITERPARAM	IIITERPARAM
typedef struct NIIIQUAPARAM	NIIIQUAPARAM
typedef struct NNIIQUAPARAM	NNIIQUAPARAM
typedef struct SUBRPARAM	SUBRPARAM
typedef struct GAS_PHASE	GAS_PHASE
typedef struct AQUEOUS_PHASE	AQUEOUS_PHASE
typedef struct SOLID_PHASE	SOLID_PHASE
typedef struct SOLIDSOLUTION_PHASE	SOLIDSOLUTION_PHASE
typedef struct PHASES	PHASES
typedef struct EXPAW	EXPAW
typedef struct EXPPH	EXPPH
typedef struct EXPSOL	EXPSOL
typedef struct EXPSP	EXPSP
typedef struct FITPARAM	FITPARAM

Functions
bool	load_db (char *input, char *temp)
bool	load_exp (char *exp)
bool	test_load ()
bool	test_models ()
double	psc_r (AQUEOUS_PHASE aq, int index, double *n, double T, double P)
double	psc_a (AQUEOUS_PHASE aq, int index, double *n, double T, double P)
double	rkg_a (SOLIDSOLUTION_PHASE ss, int index, double *n, double T, double P)
int	gem_ipopt ()
	Perform Gibbs energy minimization (GEM) using the IPOPT algrithium. More...

Variables
char	BLOCK_KEYWORDS [2][64]
char	PHASE_KEYWORDS [4][64]
char	PROCESS [5][64]
int	total_comp_num
int	gas_phase_num
int	aqueous_phase_num
int	solid_phase_num
int	solidsolution_phase_num
int	total_phase_num
int	total_species_num
char	block_keyword [32]
char	phase_keyword [32]
ELEMENT *	components
PHASES	phases
double **	coeff_matrix
double	system_T
double	system_P
double	system_charge
double *	total_components
double *	n_eq
double **	naq_eq
double	gibbs_eq
bool	successed
int	total_param_num
int	total_exp_aw_num
int	total_exp_ph_num
int	total_exp_sp_num
int	total_exp_r_num
int	total_exp_l_num
int	total_exp_dilh_num
int	total_exp_cp_num
int	total_exp_alpha_num
int	total_exp_sol_num
int	fitted_param_num
FITPARAM *	fitted_param
EXPAW *	expaw
EXPSOL *	expsol
EXPPH *	expph
EXPSP *	expsp

Detailed Description

Header file of the ISLRE program.

Author

Dongdong Li ddong.nosp@m._li@.nosp@m.hotma.nosp@m.il.c.nosp@m.om

Date

2018-05-26

Version

4.2.0.1

Copyright

Dongdong Li

Definition in file islre.h.

Macro Definition Documentation

AUTHOR

#define AUTHOR   "Dongdong Li"

Definition at line 34 of file islre.h.

AUTHOR_EMAIL

#define AUTHOR_EMAIL   "ddong_li@hotmail.com"

Definition at line 35 of file islre.h.

AW

#define AW   1

Definition at line 49 of file islre.h.

C1

#define C1   4.5810

Definition at line 41 of file islre.h.

C2

#define C2   0.7237

Definition at line 42 of file islre.h.

C3

#define C3   0.0120

Definition at line 43 of file islre.h.

C4

#define C4   0.5280

Definition at line 44 of file islre.h.

COPYRIGHT

#define COPYRIGHT   "2011-2015"

Definition at line 33 of file islre.h.

GA

#define GA   2

Definition at line 50 of file islre.h.

H_SYMBOL

#define H_SYMBOL   "H+(aq)"

Definition at line 47 of file islre.h.

PRESSURE

#define PRESSURE   1.0

Definition at line 38 of file islre.h.

PROGRAM_COMMAND

#define PROGRAM_COMMAND   "islre"

Definition at line 31 of file islre.h.

PROGRAM_NAME

#define PROGRAM_NAME   "ISLRE"

Definition at line 30 of file islre.h.

PROGRAM_SITE

#define PROGRAM_SITE   "http://www.islec.net"

Definition at line 32 of file islre.h.

R

#define R   8.314

Definition at line 37 of file islre.h.

SOL

#define SOL   3

Definition at line 51 of file islre.h.

TEMP_FILE

#define TEMP_FILE   "temp.db"

Definition at line 39 of file islre.h.

WATER_SYMBOL

#define WATER_SYMBOL   "H2O(aq)"

Definition at line 46 of file islre.h.

Typedef Documentation

AQUEOUS_PHASE

typedef struct AQUEOUS_PHASE AQUEOUS_PHASE

ELEMENT

typedef struct ELEMENT ELEMENT

EXPAW

typedef struct EXPAW EXPAW

EXPPH

typedef struct EXPPH EXPPH

EXPSOL

typedef struct EXPSOL EXPSOL

EXPSP

typedef struct EXPSP EXPSP

FITPARAM

typedef struct FITPARAM FITPARAM

GAS_PHASE

typedef struct GAS_PHASE GAS_PHASE

IIBINPARAM

typedef struct IIBINPARAM IIBINPARAM

IIITERPARAM

typedef struct IIITERPARAM IIITERPARAM

NIIIQUAPARAM

typedef struct NIIIQUAPARAM NIIIQUAPARAM

NIITERPARAM

typedef struct NIITERPARAM NIITERPARAM

NNBINPARAM

typedef struct NNBINPARAM NNBINPARAM

NNIIQUAPARAM

typedef struct NNIIQUAPARAM NNIIQUAPARAM

PHASES

typedef struct PHASES PHASES

SOLID_PHASE

typedef struct SOLID_PHASE SOLID_PHASE

SOLIDSOLUTION_PHASE

typedef struct SOLIDSOLUTION_PHASE SOLIDSOLUTION_PHASE

SPECIES

typedef struct SPECIES SPECIES

SUBRPARAM

typedef struct SUBRPARAM SUBRPARAM

Function Documentation

gem_ipopt()

int gem_ipopt

(

)

Perform Gibbs energy minimization (GEM) using the IPOPT algrithium.

Author

Dongdong Li ddong.nosp@m._li@.nosp@m.hotma.nosp@m.il.c.nosp@m.om

Returns

status of the optimization generated from the function IpoptSolve

Since

4.0.0.0

Definition at line 180 of file gem_ipopt.c.

load_db()

bool load_db	(	char *	input,
		char *	temp
	)

Definition at line 718 of file load_db.c.

load_exp()

bool load_exp

(

char *

exp

)

Definition at line 32 of file load_exp.c.

psc_a()

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

Definition at line 3496 of file psc_model.c.

psc_r()

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

Definition at line 3483 of file psc_model.c.

rkg_a()

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

Definition at line 99 of file rkg_model.c.

test_load()

bool test_load

(

)

Definition at line 31 of file test_load.c.

test_models()

bool test_models

(

)

Definition at line 30 of file test_models.c.

Variable Documentation

aqueous_phase_num

int aqueous_phase_num

Definition at line 246 of file islre.h.

block_keyword

char block_keyword[32]

Definition at line 252 of file islre.h.

BLOCK_KEYWORDS

char BLOCK_KEYWORDS[2][64]

Initial value:

= {"COMPONENTS",
                  "PHASES"
}

Definition at line 53 of file islre.h.

coeff_matrix

double** coeff_matrix

Definition at line 258 of file islre.h.

components

ELEMENT* components

Definition at line 255 of file islre.h.

expaw

EXPAW* expaw

Definition at line 285 of file islre.h.

expph

EXPPH* expph

Definition at line 287 of file islre.h.

expsol

EXPSOL* expsol

Definition at line 286 of file islre.h.

expsp

EXPSP* expsp

Definition at line 288 of file islre.h.

fitted_param

FITPARAM* fitted_param

Definition at line 283 of file islre.h.

fitted_param_num

int fitted_param_num

Definition at line 282 of file islre.h.

gas_phase_num

int gas_phase_num

Definition at line 245 of file islre.h.

gibbs_eq

double gibbs_eq

Definition at line 267 of file islre.h.

n_eq

double* n_eq

Definition at line 265 of file islre.h.

naq_eq

double** naq_eq

Definition at line 266 of file islre.h.

phase_keyword

char phase_keyword[32]

Definition at line 253 of file islre.h.

PHASE_KEYWORDS

char PHASE_KEYWORDS[4][64]

Initial value:

= {"GAS",
                  "LIQUID",
                  "SOLID",
                              "SOLIDSOLUTION"
}

Definition at line 57 of file islre.h.

phases

PHASES phases

Definition at line 256 of file islre.h.

PROCESS

char PROCESS[5][64]

Initial value:

= {"EQUILIBRIUM",
                       "EVAPORATION",
                       "FREEZING",
                       "HEATING",
                       "MIXING"}

Definition at line 63 of file islre.h.

solid_phase_num

int solid_phase_num

Definition at line 247 of file islre.h.

solidsolution_phase_num

int solidsolution_phase_num

Definition at line 248 of file islre.h.

successed

bool successed

Definition at line 268 of file islre.h.

system_charge

double system_charge

Definition at line 262 of file islre.h.

system_P

double system_P

Definition at line 261 of file islre.h.

system_T

double system_T

Definition at line 260 of file islre.h.

total_comp_num

int total_comp_num

Definition at line 244 of file islre.h.

total_components

double* total_components

Definition at line 263 of file islre.h.

total_exp_alpha_num

int total_exp_alpha_num

Definition at line 279 of file islre.h.

total_exp_aw_num

int total_exp_aw_num

Definition at line 272 of file islre.h.

total_exp_cp_num

int total_exp_cp_num

Definition at line 278 of file islre.h.

total_exp_dilh_num

int total_exp_dilh_num

Definition at line 277 of file islre.h.

total_exp_l_num

int total_exp_l_num

Definition at line 276 of file islre.h.

total_exp_ph_num

int total_exp_ph_num

Definition at line 273 of file islre.h.

total_exp_r_num

int total_exp_r_num

Definition at line 275 of file islre.h.

total_exp_sol_num

int total_exp_sol_num

Definition at line 280 of file islre.h.

total_exp_sp_num

int total_exp_sp_num

Definition at line 274 of file islre.h.

total_param_num

int total_param_num

Definition at line 270 of file islre.h.

total_phase_num

int total_phase_num

Definition at line 249 of file islre.h.

total_species_num

int total_species_num

Definition at line 250 of file islre.h.