Gems3k  3.1
GEMS3K standalone solver for geochemical equilibria
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Public Attributes
DATACH Struct Reference

Data for CHemistry data structure. More...

List of all members.

Public Attributes

long int nIC
 Number of Independent Components (stoichiometry units, usually chemical elements and charge)
long int nDC
 Total number of Dependent Components (chemical species made of Independent Components)
long int nPH
 Number of phases (into which Dependent Components are grouped)
long int nPS
 Number of phases-solutions (multicomponent phases) in the chemical system definition, nPS <= nPH.
long int nDCs
 Number of Dependent Components in phases-solutions (multicomponent phases)
long int nTp
 Number of temperature grid points in interpolation lookup arrays, 1 or more.
long int nPp
 Number of pressure grid points in interpolation lookup arrays, 1 or more.
long int iGrd
 Flag for selection of diffusion coefficients lookup array DD in the DCH file. (0 or 1)
long int nAalp
 Flag for keeping specific surface areas of phases in DATABR structure (1) or ignoring them (0)
long int nICb
 Number of Independent Components kept in the DBR file and DATABR memory structure (<= nIC)
long int nDCb
 Number of Dependent Components kept in the DBR file and DATABR memory structure (<=nDC)
long int nPHb
 Number of Phases to be kept in the DBR file and DATABR structure (<= nPH)
long int nPSb
 Number of Phases-solutions (multicomponent phases) to be kept in the DBR file and DATABR memory structure (<= nPS)
long int mLook
 Mode of lookup-interpolation: 0 interpolation (on nTp*nPp grid); 1 no interpolation, work on data for T,P pairs (for GEMSFIT)
long int * nDCinPH
 This vector tells how many Dependent Components is included in each phase [nPH].
long int * xic
 DATACH access index list for IC kept in the DATABR structure and in DBR files [nICb].
long int * xdc
 DATACH access index list of DC kept in the DATABR structure and in DBR files [nDCb].
long int * xph
 DATACH access index list for Phases kept in the DATABR structure and in DBR files [nPHb].
double Ttol
 Tolerance for the temperature interpolation (K)
double Ptol
 Tolerance for the pressure interpolation (Pa)
double dRes1
 reserved
double dRes2
 reserved
double * TKval
 Temperature values for the interpolation grid (Kelvin) for the lookup arrays of thermodynamic data [nTp].
double * Pval
 Pressure values for the interpolation grid (Pa) for the lookup arrays of thermodynamic data [nPp].
double * Psat
 Pressure Pa at saturated H2O vapour at given temperature [nTp].
double * A
 Stoichiometry matrix A for Dependent Components. [nIC][nDC] elements.
double * ICmm
 Atomic (molar) masses of Independent Components (kg/mol) [nIC].
double * DCmm
 Molar masses of Dependent Components (kg/mol) [nDC].
double * DD
 Lookup array for diffusion coefficients of DCs (reserved) [nDC][nPp][nTp] for now constant.
double * denW
 Lookup array for the density of water-solvent (kg/m3) [5][nPp][nTp].
double * denWg
 Optional lookup array for the density of water vapour (kg/m3) [5][nPp][nTp].
double * epsW
 Lookup array for the dielectric constant of water-solvent (dimensionless) [5][nPp][nTp].
double * epsWg
 Optional lookup array for the dielectric constant of water vapour [5][nPp][nTp].
double * G0
 Obligatory lookup array for DC molar Gibbs energy function g(T,P) (J/mol) [nDC][nPp][nTp].
double * V0
 Obligatory lookup array for (standard) molar volumes of DC V(T,P) (J/Pa) [nDC][nPp][nTp].
double * S0
 Optional lookup array for the DC absolute entropy function S(T,P) (J/K/mol) [nDC][nPp][nTp].
double * H0
 Optional lookup array for DC molar enthalpy h(T,P) (J/mol) [nDC][nPp][nTp].
double * Cp0
 Optional lookup array for DC heat capacity function Cp(T,P) (J/K/mol) [nDC][nPp][nTp].
double * A0
 Optional lookup array for Helmholtz energy of DC (J/mol) reserved, [nDC][nPp][nTp].
double * U0
 Optional lookup array for Internal energy of DC (J/K/mol) [nDC][nPp][nTp].
char(* ICNL )[MaxICN]
 List of IC names in the system, [nIC] of MaxICN length.
char(* DCNL )[MaxDCN]
 List of DC names in the system, [nDC] of MaxDCN length.
char(* PHNL )[MaxPHN]
 List of Phase names [nPH] of MaxPHN length.
char * ccIC
 Class codes of IC, see enum ICL_CLASSES [nIC].
char * ccDC
 Type codes of DC, see enum DCL_CLASSES [nDC].
char * ccPH
 Class codes of phases, see enum PHL_CLASSES [nPH].

Detailed Description

Data for CHemistry data structure.


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