Gems3k  3.1
GEMS3K standalone solver for geochemical equilibria
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BASE_PARAM Struct Reference

Flags and thresholds for numeric modules. More...

#include <m_param.h>

List of all members.

Public Member Functions

void write (fstream &oss)

Public Attributes

long int PC
 Mode of PhaseSelect() operation ( 0 1 2 ... ) { 1 }.
long int PD
 abs(PD): Mode of execution of CalculateActivityCoefficients() functions { 2 }.
long int PRD
 Since r1583/r409: Disable (0) or activate (-5 or less) the SpeciationCleanup() procedure { -5 }.
long int PSM
 Level of diagnostic messages: 0- disabled (no ipmlog file); 1- errors; 2- also warnings 3- uDD trace { 1 }.
long int DP
 Maximum allowed number of iterations in the MassBalanceRefinement() procedure { 30 }.
long int DW
 Since r1583: Activate (1) or disable (0) error condition when DP was exceeded { 1 }.
long int DT
 Since r1583/r409: DHB is relative for all (0) or absolute (-6 or less ) cutoff for major ICs { 0 }.
long int PLLG
 IPM tolerance for detecting divergence in dual solution { 10; range 1 to 1000; 0 disables the detection }.
long int PE
 Flag for using electroneutrality condition in GEM IPM calculations { 0 1 }.
long int IIM
 < Maximum allowed number of iterations in the MainIPM_Descent() procedure up to 9999 { 1000 }
double DG
 Standart total moles { 1e5 }.
double DHB
 Maximum allowed relative mass balance residual for Independent Components ( 1e-9 to 1e-15 ) { 1e-10 }.
double DS
 Cutoff minimum mole amount of stable Phase present in the IPM primal solution { 1e-12 }.
double DK
 IPM-2 convergence threshold for the Dikin criterion (may be set in the interval 1e-6 < DK < 1e-4) { 1e-5 }.
double DF
 Threshold for the application of the Karpov phase stability criterion: (Fa > DF) for a lost stable phase { 0.01 }.
double DFM
 Threshold for Karpov stability criterion f_a for insertion of a phase (Fa < -DFM) for a present unstable phase { 0.1 }.
double DFYw
 Insertion mole amount for water-solvent { 1e-6 }.
double DFYaq
 Insertion mole amount for aqueous species { 1e-6 }.
double DFYid
 Insertion mole amount for ideal solution components { 1e-6 }.
double DFYr
 Insertion mole amount for major solution components { 1e-6 }.
double DFYh
 Insertion mole amount for minor solution components { 1e-6 }.
double DFYc
 Insertion mole amount for single-component phase { 1e-6 }.
double DFYs
 Insertion mole amount used in PhaseSelect() for a condensed phase component { 1e-7 }.
double DB
 Minimum amount of Independent Component in the bulk system composition (except charge "Zz") (moles) (1e-17)
double AG
 Smoothing parameter for non-ideal increments to primal chemical potentials between IPM descent iterations { -1 }.
double DGC
 Exponent in the sigmoidal smoothing function, or minimal smoothing factor in new functions { -0.99 }.
double GAR
 Initial activity coefficient value for major (M) species in a solution phase before LPP approximation { 1 }.
double GAH
 Initial activity coefficient value for minor (J) species in a solution phase before LPP approximation { 1000 }.
double GAS
 Since r1583/r409: threshold for primal-dual chem.pot.difference (mol/mol) used in SpeciationCleanup() { 1e-3 }.
double DNS
 Standard surface density (nm-2) for calculating activity of surface species (12.05)
double XwMin
 Cutoff mole amount for elimination of water-solvent { 1e-9 }.
double ScMin
 Cutoff mole amount for elimination of solid sorbent {1e-7}.
double DcMin
 Cutoff mole amount for elimination of solution- or surface species { 1e-30 }.
double PhMin
 Cutoff mole amount for elimination of non-electrolyte solution phase with all its components { 1e-10 }.
double ICmin
 Minimal effective ionic strength (molal), below which the activity coefficients for aqueous species are set to 1. { 3e-5 }.
double EPS
 Precision criterion of the SolveSimplex() procedure to obtain the AIA ( 1e-6 to 1e-14 ) { 1e-10 }.
double IEPS
 Convergence parameter of SACT calculation in sorption/surface complexation models { 0.01 to 0.000001, default 0.001 }.
double DKIN
 Tolerance on the amount of DC with two-side metastability constraints { 1e-7 }.
char * tprn
 internal

Detailed Description

Flags and thresholds for numeric modules.


Member Data Documentation

Since r1583/r409: threshold for primal-dual chem.pot.difference (mol/mol) used in SpeciationCleanup() { 1e-3 }.

before: Obsolete IPM-2 balance accuracy control ratio DHBM[i]/b[i], for minor ICs { 1e-3 }

long int BASE_PARAM::PD

abs(PD): Mode of execution of CalculateActivityCoefficients() functions { 2 }.

Modes: 0-invoke, 1-at MBR only, 2-every MBR it, every IPM it. 3-not MBR, every IPM it. if PD < 0 then use test qd_real accuracy mode


The documentation for this struct was generated from the following files: