Gems3k
3.1
GEMS3K standalone solver for geochemical equilibria
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Public Member Functions | |
TSolMod (SolutionData *sd) | |
Generic constructor. | |
TSolMod (long int NSpecies, char Mod_Code, double T_k, double P_bar) | |
Generic constructor for DComp/DCthermo. | |
virtual | ~TSolMod () |
Destructor. | |
virtual long int | PureSpecies () |
virtual long int | PTparam () |
virtual long int | MixMod () |
virtual long int | ExcessProp (double *Zex) |
virtual long int | IdealProp (double *Zid) |
long int | UpdatePT (double T_k, double P_bar) |
Set new system state. | |
bool | testSizes (SolutionData *sd) |
void | GetPhaseName (const char *PhName) |
Getting phase name. | |
void | Get_lnGamma (double *lngamma) |
Protected Member Functions | |
void | alloc_multisite () |
allocates memory for multisite data | |
long int | init_multisite () |
returns 0 if Ok or this is not a multi-site model; returns j >=1 - end member index for which the total site multiplicity is different from that for the previous end member (this is an error) | |
void | free_multisite () |
frees memory for sublattice data | |
long int | IdealMixing () |
Functions for calculation of configurational term for multisite ideal mixing. | |
double | ideal_conf_entropy () |
configurational entropy | |
void | return_sitefr () |
site fractions | |
void | retrieve_sitefr () |
site fractions | |
Protected Attributes | |
char | ModCode |
Code of the mixing model. | |
char | MixCode |
Code for specific EoS mixing rules. | |
char * | DC_Codes |
Class codes of end members (species) ->NComp. | |
char | PhaseName [MAXPHASENAME+1] |
Phase name (for specific built-in models) | |
long int | NComp |
Number of components in the solution phase. | |
long int | NPar |
Number of non-zero interaction parameters. | |
long int | NPcoef |
Number of coeffs per parameter (columns in the aIPc table) | |
long int | MaxOrd |
max. parameter order (or number of columns in aIPx) | |
long int | NP_DC |
Number of coeffs per one DC in the phase (columns in aDCc) | |
long int | NSub |
number of sublattices nS | |
long int | NMoi |
number of moieties nM | |
long int * | aIPx |
Pointer to list of indexes of non-zero interaction parameters. | |
double | R_CONST |
R constant. | |
double | Tk |
Temperature, K. | |
double | Pbar |
Pressure, bar. | |
double * | aIPc |
Table of interaction parameter coefficients. | |
double * | aIP |
Vector of interaction parameters corrected to T,P of interest. | |
double * | aDCc |
End-member properties coefficients. | |
double * | aGEX |
Reciprocal energies, Darken terms, pure fugacities of DC (corrected to TP) | |
double * | aPparc |
Output partial pressures (activities, fugacities) -> NComp. | |
double ** | aDC |
Table of corrected end member properties at T,P of interest !!!!!! Move to GC EOS subclass! | |
double * | aMoiSN |
End member moiety- site multiplicity number tables -> NComp x NSub x NMoi. | |
double * | aSitFR |
Table of sublattice site fractions for moieties -> NSub x NMoi. | |
double * | x |
Pointer to mole fractions of end members (provided) | |
double * | aVol |
molar volumes of species (end members) | |
double * | phVOL |
phase volume, cm3/mol (now obsolete) !!!!!!!!!!!! Check usage! | |
double | Gex |
double | Hex |
double | Sex |
double | CPex |
double | Vex |
double | Aex |
double | Uex |
molar excess properties of the phase | |
double | Gid |
double | Hid |
double | Sid |
double | CPid |
double | Vid |
double | Aid |
double | Uid |
molar ideal mixing properties | |
double | Gdq |
double | Hdq |
double | Sdq |
double | CPdq |
double | Vdq |
double | Adq |
double | Udq |
molar Darken quadratic terms | |
double | Grs |
double | Hrs |
double | Srs |
double | CPrs |
double | Vrs |
double | Ars |
double | Urs |
molar residual functions (fluids) | |
double * | lnGamConf |
double * | lnGamRecip |
double * | lnGamEx |
Work arrays for lnGamma components. | |
double * | lnGamma |
Pointer to ln activity coefficients of end members (check that it is collected from three above arrays) | |
double ** | y |
table of moiety site fractions [NSub][NMoi] | |
double *** | mn |
array of end member moiety-site multiplicity numbers [NComp][NSub][NMoi] | |
double * | mns |
array of total site multiplicities [NSub] | |
double ** | fjs |
array of site activity coefficients [NComp][NSub] |
TSolMod::TSolMod | ( | SolutionData * | sd | ) |
Generic constructor.
generic constructor (new)
TSolMod::TSolMod | ( | long int | NSpecies, |
char | Mod_Code, | ||
double | T_k, | ||
double | P_bar | ||
) |
Generic constructor for DComp/DCthermo.
generic constructor (new) for calling from DComp/DCthermo calculations
void TSolMod::GetPhaseName | ( | const char * | PhName | ) |
Getting phase name.
gets phase name for specific built-in models (class TModOther)
long int TSolMod::IdealMixing | ( | ) | [protected] |
Functions for calculation of configurational term for multisite ideal mixing.
Calculation of configurational terms for the ideal mixing (c) DK, TW Nov.
2010 Based upon the formalism of Price (1985) Returns 0 if calculated o.k., or 1 if this is not a multi-site model
long int TSolMod::UpdatePT | ( | double | T_k, |
double | P_bar | ||
) |
Set new system state.
updates P and T in TSolMod if those have changed