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iphreeqc/global_structures.h
David L Parkhurst 9048a9be86 Bugs fixes noted by Marco De-Vroed 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@8371 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2014-01-14 20:42:12 +00:00

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#ifndef _INC_GLOBAL_STRUCTURES_H
#define _INC_GLOBAL_STRUCTURES_H
#include "Surface.h"
/* ----------------------------------------------------------------------
* #define DEFINITIONS
* ---------------------------------------------------------------------- */
#ifndef NAN
# define NAN -99999999
#endif
#define MISSING -9999.999
#include "NA.h" /* NA = not available */
#define F_C_MOL 96493.5 /* C/mol or joule/volt-eq */
#define F_KJ_V_EQ 96.4935 /* kJ/volt-eq */
#define F_KCAL_V_EQ 23.0623 /* kcal/volt-eq */
#define R_LITER_ATM 0.0820597 /* L-atm/deg-mol */
#define R_KCAL_DEG_MOL 0.00198726 /* kcal/deg-mol */
#define R_KJ_DEG_MOL 0.00831470 /* kJ/deg-mol */
#define EPSILON 78.5 /* dialectric constant, dimensionless. Is calculated as eps_r(P, T) in calc_dielectrics. Update the code?? */
#define EPSILON_ZERO 8.854e-12 /* permittivity of free space, C/V-m = C**2/m-J */
#define JOULES_PER_CALORIE 4.1840
#define PASCAL_PER_ATM 1.01325E5 /* conversion from atm to Pa */
#define AVOGADRO 6.02252e23 /* atoms / mole */
#define pi 3.14159265358979
#define TRUE 1
#define FALSE 0
#define OK 1
#define ERROR 0
#define STOP 1
#define CONTINUE 0
#define OPTION_EOF -1
#define OPTION_KEYWORD -2
#define OPTION_ERROR -3
#define OPTION_DEFAULT -4
#define OPT_1 -5
#define DISP 2
#define STAG 3
#define NOMIX 4
#define CONVERGED 2
#define MASS_BALANCE 3
#define REWRITE 2
#define INIT -1
/* check_line values, plus EMPTY, EOF, OK */
#define KEYWORD 3
/* copy_token values */
#define EMPTY 2
#define UPPER 4
#define LOWER 5
#define DIGIT 6
#define UNKNOWN 7
#define OPTION 8
/* species types */
#define AQ 0
#define HPLUS 1
#define H2O 2
#define EMINUS 3
#define SOLID 4
#define EX 5
#define SURF 6
#define SURF_PSI 7
#define SURF_PSI1 8
#define SURF_PSI2 9
/* unknown types */
#define MB 10
#define ALK 11
#define CB 12
#define SOLUTION_PHASE_BOUNDARY 13
#define MU 14
#define AH2O 15
#define MH 16
#define MH2O 17
#define PP 18
#define EXCH 19
#define SURFACE 20
#define SURFACE_CB 21
#define SURFACE_CB1 22
#define SURFACE_CB2 23
#define GAS_MOLES 24
#define SS_MOLES 25
#define PITZER_GAMMA 26
#define SLACK 28
/* state */
#define INITIALIZE 0
#define INITIAL_SOLUTION 1
#define INITIAL_EXCHANGE 2
#define INITIAL_SURFACE 3
#define INITIAL_GAS_PHASE 4
#define REACTION 5
#define INVERSE 6
#define ADVECTION 7
#define TRANSPORT 8
#define PHAST 9
/* constaints in mass balance */
#define EITHER 0
#define DISSOLVE 1
#define PRECIPITATE -1
/* gas phase type */
#define PRESSURE 1
#define VOLUME 2
#define MAX_PP_ASSEMBLAGE 10 /* default estimate of the number of phase assemblages */
#define MAX_ADD_EQUATIONS 20 /* maximum number of equations added together to reduce eqn to
master species */
#define MAX_ELEMENTS 50 /* default estimate of the number of elements */
#define MAX_LENGTH 256 /* maximum number of characters component name */
#define MAX_LINE 4096 /* estimate of maximum line length */
#define MAX_MASS_BALANCE 10 /* initial guess of number mass balance equations for a solution */
#define MAX_MASTER 50 /* default estimate of the number of master species */
#define MAX_ELTS 15 /* default estimate for maximum number of times elements occur in
an equation */
#define MAX_PHASES 500 /* initial guess of number of phases defined */
#define MAX_S 500 /* default estimate for maximum number of species in aqueous model */
#define MAX_SUM_JACOB0 50 /* list used to calculate jacobian */
#define MAX_SUM_JACOB1 500 /* list used to calculate jacobian */
#define MAX_SUM_JACOB2 500 /* list used to calculate jacobian */
#define MAX_SUM_MB 500 /* list used to calculate mass balance sums */
#define MAX_TRXN 16 /* default estimate for maximum number of components in an eqn */
#define MAX_UNKNOWNS 15 /* default estimate for maximum number of unknowns in model */
#define TOL 1e-9 /* tolerance for comparisons of double numbers */
#define MAX_LM 3.0 /* maximum log molality allowed in intermediate iterations */
#define MAX_M 1000.0
#ifdef USE_DECIMAL128
#define MIN_LM -80.0 /* minimum log molality allowed before molality set to zero */
#define LOG_ZERO_MOLALITY -80 /* molalities <= LOG_ZERO_MOLALITY are considered equal to zero */
#define MIN_TOTAL 1e-60
#define MIN_TOTAL_SS MIN_TOTAL/100
#define MIN_RELATED_SURFACE MIN_TOTAL*100
#define MIN_RELATED_LOG_ACTIVITY -60
#else
#define MIN_LM -30.0 /* minimum log molality allowed before molality set to zero */
#define LOG_ZERO_MOLALITY -30 /* molalities <= LOG_ZERO_MOLALITY are considered equal to zero */
#define MIN_TOTAL 1e-25
#define MIN_TOTAL_SS MIN_TOTAL/100
#define MIN_RELATED_SURFACE MIN_TOTAL*100
#define MIN_RELATED_LOG_ACTIVITY -30
#endif
#define REF_PRES_PASCAL 1.01325E5 /* Reference pressure: 1 atm */
/*
* Hash definitions
*/
# define SegmentSize 256
# define SegmentSizeShift 8 /* log2(SegmentSize) */
# define DirectorySize 256
# define DirectorySizeShift 8 /* log2(DirectorySize) */
# define Prime1 37
# define Prime2 1048583
# define DefaultMaxLoadFactor 5
//
// Typedefs and structure definitions
//
typedef enum { kcal, cal, kjoules, joules } DELTA_H_UNIT;
typedef enum { cm3_per_mol } DELTA_V_UNIT;
enum entity_type
{ Solution, Reaction, Exchange, Surface, Gas_phase, Pure_phase, Ss_phase,
Kinetics, Mix, Temperature, Pressure, UnKnown
};
typedef enum {
logK_T0,
delta_h,
T_A1,
T_A2,
T_A3,
T_A4,
T_A5,
T_A6,
delta_v, /* set in calc_delta_v: calculated molar volume-change of the reaction */
vm_tc, /* set in calc_vm: calculated molal volume of the species at tc */
vm0, /* read: molar volume of a phase */
vma1, vma2, vma3, vma4, /* read: a1..a4 from supcrt, see calc_vm */
wref, /* from supcrt */
b_Av, /* b in z^2 * A_v * log(1 + b * I^0.5) / (2 * b) */
vmi1, vmi2, vmi3, vmi4, /* ionic strength terms: (i1 + i2/(TK - 228) + i3 * (TK - 228) ) * I^i4 */
MAX_LOG_K_INDICES /* Keep this definition at the end of the enum */
} LOG_K_INDICES;
/* HSEARCH(3C) */
typedef struct entry
{
const char *key;
void *data;
} ENTRY;
typedef enum
{ FIND, ENTER } ACTION;
/* TSEARCH(3C) */
typedef enum
{ preorder, postorder, endorder, leaf } VISIT;
typedef struct Element
{
/*
** The user only sees the first two fields,
** as we pretend to pass back only a pointer to ENTRY.
** {S}he doesn`t know what else is in here.
*/
const char *Key;
char *Data;
struct Element *Next; /* secret from user */
} Element, *Segment;
typedef struct
{
short p; /* Next bucket to be split */
short maxp; /* upper bound on p during expansion */
long KeyCount; /* current # keys */
short SegmentCount; /* current # segments */
short MinLoadFactor;
short MaxLoadFactor;
Segment *Directory[DirectorySize];
} HashTable;
typedef unsigned long Address;
typedef struct PHRQMemHeader
{
struct PHRQMemHeader *pNext; /* memory allocated just after this one */
struct PHRQMemHeader *pPrev; /* memory allocated just prior to this one */
size_t size; /* memory request + sizeof(PHRQMemHeader) */
#if !defined(NDEBUG)
char *szFileName; /* file name */
int nLine; /* line number */
int dummy; /* alignment */
#endif
} PHRQMemHeader;
struct model
{
int force_prep;
LDBLE temperature;
int count_exchange;
struct master **exchange;
int count_kinetics;
struct kinetics *kinetics;
int count_gas_phase;
struct phase **gas_phase;
int count_ss_assemblage;
const char **ss_assemblage;
int count_pp_assemblage;
struct phase **pp_assemblage;
const char **add_formula;
LDBLE *si;
cxxSurface::DIFFUSE_LAYER_TYPE dl_type;
cxxSurface::SURFACE_TYPE surface_type;
int only_counter_ions;
LDBLE thickness;
int count_surface_comp;
const char **surface_comp;
int count_surface_charge;
const char **surface_charge;
LDBLE pressure;
bool numerical_fixed_volume;
};
struct name_master
{
const char *name;
struct master *master;
};
struct name_species
{
const char *name;
struct species *s;
};
struct name_phase
{
const char *name;
struct phase *phase;
};
#ifdef SKIP
struct punch
{
int in;
int new_def;
struct name_master *totals;
int count_totals;
struct name_species *molalities;
int count_molalities;
struct name_species *activities;
int count_activities;
struct name_phase *pure_phases;
int count_pure_phases;
struct name_phase *si;
int count_si;
struct name_phase *gases;
int count_gases;
struct name_phase *s_s;
int count_s_s;
struct name_phase *kinetics;
int count_kinetics;
struct name_master *isotopes;
int count_isotopes;
struct name_master *calculate_values;
int count_calculate_values;
int inverse;
int sim;
int state;
int soln;
int dist;
int time;
int step;
int rxn;
int temp;
int ph;
int pe;
int alk;
int mu;
int water;
int high_precision;
int user_punch;
int charge_balance;
int percent_error;
};
#endif
struct Change_Surf
{
const char *comp_name;
LDBLE fraction;
const char *new_comp_name;
LDBLE new_Dw;
int cell_no;
int next;
};
struct Charge_Group
{
LDBLE z;
LDBLE eq;
};
/*----------------------------------------------------------------------
* Save
*---------------------------------------------------------------------- */
struct save_values
{
LDBLE value;
int count_subscripts;
int *subscripts;
};
struct save
{
int solution;
int n_solution_user;
int n_solution_user_end;
int mix;
int n_mix_user;
int n_mix_user_end;
int reaction;
int n_reaction_user;
int n_reaction_user_end;
int pp_assemblage;
int n_pp_assemblage_user;
int n_pp_assemblage_user_end;
int exchange;
int n_exchange_user;
int n_exchange_user_end;
int kinetics;
int n_kinetics_user;
int n_kinetics_user_end;
int surface;
int n_surface_user;
int n_surface_user_end;
int gas_phase;
int n_gas_phase_user;
int n_gas_phase_user_end;
int ss_assemblage;
int n_ss_assemblage_user;
int n_ss_assemblage_user_end;
};
/*----------------------------------------------------------------------
* Copy
*---------------------------------------------------------------------- */
struct copier
{
int count;
int max;
int *n_user;
int *start;
int *end;
};
/*----------------------------------------------------------------------
* Inverse
*---------------------------------------------------------------------- */
struct inverse
{
int n_user;
char *description;
int new_def;
int minimal;
int range;
int mp;
LDBLE mp_censor;
LDBLE range_max;
LDBLE tolerance;
LDBLE mp_tolerance;
int count_uncertainties;
LDBLE *uncertainties;
int count_ph_uncertainties;
LDBLE *ph_uncertainties;
LDBLE water_uncertainty;
int mineral_water;
int carbon;
LDBLE *dalk_dph;
LDBLE *dalk_dc;
int count_solns;
int *solns;
int count_force_solns;
int *force_solns;
int count_elts;
struct inv_elts *elts;
int count_phases;
struct inv_phases *phases;
int count_master_list;
struct master **master_list;
int count_redox_rxns;
int count_isotopes;
struct inv_isotope *isotopes;
int count_i_u;
struct inv_isotope *i_u;
int count_isotope_unknowns;
struct isotope *isotope_unknowns;
const char *netpath;
const char *pat;
};
struct inv_elts
{
const char *name;
struct master *master;
int row;
int count_uncertainties;
LDBLE *uncertainties;
};
struct inv_isotope
{
const char *isotope_name;
LDBLE isotope_number;
const char *elt_name;
int count_uncertainties;
LDBLE *uncertainties;
};
struct inv_phases
{
const char *name;
struct phase *phase;
int column;
int constraint;
int force;
int count_isotopes;
struct isotope *isotopes;
};
struct name_coef
{
const char *name;
LDBLE coef;
};
/*----------------------------------------------------------------------
* Species_list
*---------------------------------------------------------------------- */
struct species_list
{
struct species *master_s;
struct species *s;
LDBLE coef;
};
/*----------------------------------------------------------------------
* Jacobian and Mass balance lists
*---------------------------------------------------------------------- */
struct list0
{
LDBLE *target;
LDBLE coef;
};
struct list1
{
LDBLE *source;
LDBLE *target;
};
struct list2
{
LDBLE *source;
LDBLE *target;
LDBLE coef;
};
struct isotope
{
LDBLE isotope_number;
const char *elt_name;
const char *isotope_name;
LDBLE total;
LDBLE ratio;
LDBLE ratio_uncertainty;
LDBLE x_ratio_uncertainty;
struct master *master;
struct master *primary;
LDBLE coef; /* coefficient of element in phase */
};
struct iso
{
const char *name;
LDBLE value;
LDBLE uncertainty;
};
/*----------------------------------------------------------------------
* Transport data
*---------------------------------------------------------------------- */
struct stag_data
{
int count_stag;
LDBLE exch_f;
LDBLE th_m;
LDBLE th_im;
};
struct cell_data
{
LDBLE length;
LDBLE mid_cell_x;
LDBLE disp;
LDBLE temp;
LDBLE por; /* free (uncharged) porewater porosities */
LDBLE por_il; /* interlayer water porosities */
int punch;
int print;
};
/*----------------------------------------------------------------------
* Keywords
*---------------------------------------------------------------------- */
struct key
{
char *name;
int keycount;
};
struct const_key
{
const char *name;
int keycount;
};
/*----------------------------------------------------------------------
* Elements
*---------------------------------------------------------------------- */
struct element
{
const char *name; /* element name */
/* int in; */
struct master *master;
struct master *primary;
LDBLE gfw;
};
/*----------------------------------------------------------------------
* Element List
*---------------------------------------------------------------------- */
struct elt_list
{ /* list of name and number of elements in an equation */
struct element *elt; /* pointer to element structure */
LDBLE coef; /* number of element e's in eqn */
};
/*----------------------------------------------------------------------
* Reaction
*---------------------------------------------------------------------- */
struct reaction
{
LDBLE logk[MAX_LOG_K_INDICES];
LDBLE dz[3];
struct rxn_token *token;
};
struct rxn_token
{
struct species *s;
LDBLE coef;
const char *name;
};
class cxxChemRxn
{
public:
cxxChemRxn(void)
{
for (size_t i = 0; i < MAX_LOG_K_INDICES; i++)
{
logk[i] = 0.0;
}
for (size_t i = 0; i < 3; i++)
{
dz[i] =0.0;
}
}
cxxChemRxn(struct reaction *rxn)
{
for (size_t i = 0; i < MAX_LOG_K_INDICES; i++)
{
logk[i] = rxn->logk[i];
}
for (size_t i = 0; i < 3; i++)
{
dz[i] = rxn->dz[i];
}
struct rxn_token *next_token;
next_token = rxn->token;
this->tokens.push_back(*next_token++);
while (next_token->s != NULL || next_token->name != NULL)
{
this->tokens.push_back(*next_token++);
}
}
~cxxChemRxn(void) {}
LDBLE *Get_logk(void) {return this->logk;}
void Set_logk(LDBLE *d)
{
for (size_t i = 0; i < MAX_LOG_K_INDICES; i++)
{
logk[i] = d[i];
}
}
LDBLE *Get_dz(void) {return this->dz;}
void Set_dz(LDBLE *d)
{
for (size_t i = 0; i < 3; i++)
{
dz[i] = d[i];
}
}
std::vector<struct rxn_token> &Get_tokens(void) {return this->tokens;}
void Set_tokens(const std::vector<struct rxn_token> &t) {this->tokens = t;}
protected:
LDBLE logk[MAX_LOG_K_INDICES];
LDBLE dz[3];
std::vector<struct rxn_token> tokens;
};
/*----------------------------------------------------------------------
* Species
*---------------------------------------------------------------------- */
struct species
{ /* all data pertinent to an aqueous species */
const char *name; /* name of species */
const char *mole_balance; /* formula for mole balance */
int in; /* species used in model if TRUE */
int number;
struct master *primary; /* points to master species list, NULL if not primary master */
struct master *secondary; /* points to master species list, NULL if not secondary master */
LDBLE gfw; /* gram formula wt of species */
LDBLE z; /* charge of species */
LDBLE dw; /* tracer diffusion coefficient in water at 25oC, m2/s */
LDBLE erm_ddl; /* enrichment factor in DDL */
LDBLE equiv; /* equivalents in exchange species */
LDBLE alk; /* alkalinity of species, used for cec in exchange */
LDBLE carbon; /* stoichiometric coefficient of carbon in species */
LDBLE co2; /* stoichiometric coefficient of C(4) in species */
LDBLE h; /* stoichiometric coefficient of H in species */
LDBLE o; /* stoichiometric coefficient of O in species */
LDBLE dha, dhb, a_f; /* WATEQ Debye Huckel a and b-dot; active_fraction coef for exchange species */
LDBLE lk; /* log10 k at working temperature */
LDBLE logk[MAX_LOG_K_INDICES]; /* log kt0, delh, 6 coefficients analytical expression + volume terms */
/* VP: Density Start */
LDBLE millero[7]; /* regression coefficients to calculate temperature dependent phi_0 and b_v of Millero density model */
/* VP: Density End */
DELTA_H_UNIT original_units; /* enum with original delta H units */
int count_add_logk;
struct name_coef *add_logk;
LDBLE lg; /* log10 activity coefficient, gamma */
LDBLE lg_pitzer; /* log10 activity coefficient, from pitzer calculation */
LDBLE lm; /* log10 molality */
LDBLE la; /* log10 activity */
LDBLE dg; /* gamma term for jacobian */
LDBLE dg_total_g;
LDBLE moles; /* moles in solution; moles/mass_water = molality */
int type; /* flag indicating presence in model and types of equations */
int gflag; /* flag for preferred activity coef eqn */
int exch_gflag; /* flag for preferred activity coef eqn */
struct elt_list *next_elt; /* pointer to next element */
struct elt_list *next_secondary;
struct elt_list *next_sys_total;
int check_equation; /* switch to check equation for charge and element balance */
struct reaction *rxn; /* pointer to data base reaction */
struct reaction *rxn_s; /* pointer to reaction converted to secondary and primary
master species */
struct reaction *rxn_x; /* reaction to be used in model */
LDBLE tot_g_moles; /* (1 + sum(g)) * moles */
LDBLE tot_dh2o_moles; /* sum(moles*g*Ws/Waq) */
LDBLE cd_music[5];
LDBLE dz[3];
DELTA_V_UNIT original_deltav_units;
};
struct logk
{ /* Named log K's */
const char *name; /* name of species */
LDBLE lk; /* log10 k at working temperature */
LDBLE log_k[MAX_LOG_K_INDICES]; /* log kt0, delh, 6 coefficients analalytical expression */
DELTA_H_UNIT original_units; /* enum with original delta H units */
int count_add_logk;
int done;
struct name_coef *add_logk;
LDBLE log_k_original[MAX_LOG_K_INDICES]; /* log kt0, delh, 5 coefficients analalytical expression */
DELTA_V_UNIT original_deltav_units;
};
/*----------------------------------------------------------------------
* Phases
*---------------------------------------------------------------------- */
struct phase
{ /* all data pertinent to a pure solid phase */
const char *name; /* name of species */
const char *formula; /* chemical formula */
int in; /* species used in model if TRUE */
LDBLE lk; /* log10 k at working temperature */
LDBLE logk[MAX_LOG_K_INDICES]; /* log kt0, delh, 6 coefficients analalytical expression */
DELTA_H_UNIT original_units; /* enum with original delta H units */
DELTA_V_UNIT original_deltav_units;
int count_add_logk;
struct name_coef *add_logk;
LDBLE moles_x;
LDBLE delta_max;
LDBLE p_soln_x;
LDBLE fraction_x;
LDBLE log10_lambda, log10_fraction_x;
LDBLE dn, dnb, dnc;
LDBLE gn, gntot;
LDBLE gn_n, gntot_n;
LDBLE t_c, p_c, omega; /* gas: critical TK, critical P(atm), Pitzer acentric coeff */
LDBLE pr_a, pr_b, pr_alpha; /* Peng-Robinson parm's */
LDBLE pr_tk, pr_p; /* Temperature (K), Pressure (atm) */
LDBLE pr_phi; /* fugacity coefficient (-) */
LDBLE pr_aa_sum2; /* for calculating multicomponent phi */
LDBLE delta_v[9]; /* delta_v[0] = [1] + [2]*T + [3]/T + [4]*log10(T) + [5]/T^2 + [6]*T^2 + [7]*P */
LDBLE pr_si_f; /* si adapter: log10(phi) - delta_v[0] * (P - 1) /RT */
bool pr_in; /* Peng-Robinson in the calc's, or not */
int type; /* flag indicating presence in model and types of equations */
struct elt_list *next_elt; /* pointer to list of elements in phase */
struct elt_list *next_sys_total;
int check_equation; /* switch to check equation for charge and element balance */
struct reaction *rxn; /* pointer to data base reaction */
struct reaction *rxn_s; /* pointer to reaction converted to secondary and primary
master species */
struct reaction *rxn_x; /* reaction to be used in model */
int replaced; /* equation contains solids or gases */
int in_system;
};
/*----------------------------------------------------------------------
* Master species
*---------------------------------------------------------------------- */
struct master
{ /* list of name and number of elements in an equation */
int in; /* TRUE if in model, FALSE if out, REWRITE if other mb eq */
int number; /* sequence number in list of masters */
int last_model; /* saved to determine if model has changed */
int type; /* AQ or EX */
int primary; /* TRUE if master species is primary */
LDBLE coef; /* coefficient of element in master species */
LDBLE total; /* total concentration for element or valence state */
LDBLE isotope_ratio;
LDBLE isotope_ratio_uncertainty;
int isotope;
LDBLE total_primary;
/* LDBLE la; */ /* initial guess of master species log activity */
struct element *elt; /* element structure */
LDBLE alk; /* alkalinity of species */
LDBLE gfw; /* default gfw for species */
const char *gfw_formula; /* formula from which to calcuate gfw */
struct unknown *unknown; /* pointer to unknown structure */
struct species *s; /* pointer to species structure */
struct reaction *rxn_primary; /* reaction writes master species in terms of primary
master species */
struct reaction *rxn_secondary; /* reaction writes master species in terms of secondary
master species */
const char * pe_rxn;
int minor_isotope;
};
/*----------------------------------------------------------------------
* Unknowns
*---------------------------------------------------------------------- */
struct unknown
{
int type;
LDBLE moles;
LDBLE ln_moles;
LDBLE f;
LDBLE sum;
LDBLE delta;
LDBLE la;
int number;
const char *description;
struct master **master;
struct phase *phase;
LDBLE si;
int n_gas_phase_user;
struct species *s;
const char * exch_comp;
const char *pp_assemblage_comp_name;
void *pp_assemblage_comp_ptr;
const char * ss_name;
void *ss_ptr;
const char * ss_comp_name;
void *ss_comp_ptr;
int ss_comp_number;
int ss_in;
const char *surface_comp;
const char *surface_charge;
LDBLE related_moles;
struct unknown *potential_unknown, *potential_unknown1,
*potential_unknown2;
int count_comp_unknowns;
struct unknown **comp_unknowns; /* list for CD_MUSIC of comps that contribute to 0 plane mass-balance term */
struct unknown *phase_unknown;
LDBLE mass_water;
int dissolve_only;
LDBLE inert_moles;
LDBLE V_m;
LDBLE pressure;
int mb_number;
};
/*----------------------------------------------------------------------
* Reaction work space
*---------------------------------------------------------------------- */
struct reaction_temp
{
LDBLE logk[MAX_LOG_K_INDICES];
LDBLE dz[3];
struct rxn_token_temp *token;
};
struct rxn_token_temp
{ /* data for equations, aq. species or minerals */
const char *name; /* pointer to a species name (formula) */
LDBLE z; /* charge on species */
struct species *s;
struct unknown *unknown;
LDBLE coef; /* coefficient of species name */
};
struct unknown_list
{
struct unknown *unknown;
LDBLE *source;
LDBLE *gamma_source;
/* int row; */
/* int col; */
LDBLE coef;
};
/* ----------------------------------------------------------------------
* Print
* ---------------------------------------------------------------------- */
struct prints
{
int all;
int initial_solutions;
int initial_exchangers;
int reactions;
int gas_phase;
int ss_assemblage;
int pp_assemblage;
int surface;
int exchange;
int kinetics;
int totals;
int eh;
int species;
int saturation_indices;
int irrev;
int mix;
int reaction;
int use;
int logfile;
int punch;
int status;
int inverse;
int dump;
int user_print;
int headings;
int user_graph;
int echo_input;
int warnings;
int initial_isotopes;
int isotope_ratios;
int isotope_alphas;
int hdf;
int alkalinity;
};
/* ----------------------------------------------------------------------
* RATES
* ---------------------------------------------------------------------- */
struct rate
{
const char *name;
char *commands;
int new_def;
void *linebase;
void *varbase;
void *loopbase;
};
/* ----------------------------------------------------------------------
* GLOBAL DECLARATIONS
* ---------------------------------------------------------------------- */
struct spread_row
{
int count;
int empty, string, number;
char **char_vector;
LDBLE *d_vector;
int *type_vector;
};
struct defaults
{
LDBLE temp;
LDBLE density;
const char *units;
const char *redox;
LDBLE ph;
LDBLE pe;
LDBLE water;
int count_iso;
struct iso *iso;
LDBLE pressure; /* pressure in atm */
};
struct spread_sheet
{
struct spread_row *heading;
struct spread_row *units;
int count_rows;
struct spread_row **rows;
struct defaults defaults;
};
/* ----------------------------------------------------------------------
* ISOTOPES
* ---------------------------------------------------------------------- */
struct master_isotope
{
const char *name;
struct master *master;
struct element *elt;
const char *units;
LDBLE standard;
LDBLE ratio;
LDBLE moles;
int total_is_major;
int minor_isotope;
};
struct calculate_value
{
const char *name;
LDBLE value;
char *commands;
int new_def;
int calculated;
void *linebase;
void *varbase;
void *loopbase;
};
struct isotope_ratio
{
const char *name;
const char *isotope_name;
LDBLE ratio;
LDBLE converted_ratio;
};
struct isotope_alpha
{
const char *name;
const char *named_logk;
LDBLE value;
};
struct system_species
{
char *name;
char *type;
LDBLE moles;
};
/* tally.c ------------------------------- */
struct tally_buffer
{
const char *name;
struct master *master;
LDBLE moles;
LDBLE gfw;
};
struct tally
{
const char *name;
enum entity_type type;
const char *add_formula;
LDBLE moles;
struct elt_list *formula;
/*
* first total is initial
* second total is final
* third total is difference (final - initial)
*/
struct tally_buffer *total[3];
};
/* transport.c ------------------------------- */
struct spec
{
const char *name; /* name of species */
const char *aq_name; /* name of aqueous species in EX species */
int type; /* type: AQ or EX */
LDBLE a; /* activity */
LDBLE lm; /* log(concentration) */
LDBLE lg; /* log(gamma) */
LDBLE c; /* concentration for AQ, equivalent fraction for EX */
LDBLE z; /* charge number */
LDBLE Dwt; /* temperature corrected free water diffusion coefficient, m2/s */
LDBLE erm_ddl; /* enrichment factor in ddl */
};
struct sol_D
{
int count_spec; /* number of aqueous + exchange species */
int count_exch_spec; /* number of exchange species */
LDBLE exch_total, x_max; /* total moles of X-, max X- in transport step in sol_D[1] */
struct spec *spec;
};
struct J_ij
{
const char *name;
LDBLE tot1, tot2;
};
struct M_S
{
const char *name;
LDBLE tot1, tot2;
};
// Pitzer definitions
typedef enum
{ TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMDA, TYPE_ZETA,
TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU
} pitz_param_type;
struct pitz_param
{
const char *species[3];
int ispec[3];
pitz_param_type type;
LDBLE p;
union
{
LDBLE b0;
LDBLE b1;
LDBLE b2;
LDBLE c0;
LDBLE theta;
LDBLE lamda;
LDBLE zeta;
LDBLE psi;
LDBLE alphas;
LDBLE mu;
LDBLE eta;
LDBLE eps;
LDBLE eps1;
} U;
LDBLE a[6];
LDBLE alpha;
LDBLE os_coef;
LDBLE ln_coef[3];
struct theta_param *thetas;
};
struct theta_param
{
LDBLE zj;
LDBLE zk;
LDBLE etheta;
LDBLE ethetap;
};
struct const_iso
{
const char *name;
LDBLE value;
LDBLE uncertainty;
};
#endif /* _INC_GLOBAL_STRUCTURES_H */
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