Gems3k
3.1
GEMS3K standalone solver for geochemical equilibria
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Data for CHemistry data structure. More...
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]. |
Data for CHemistry data structure.