Collection of programs for energy calculation of metastable assemblages using theriak
An example of input file is provided bellow. Each entry is described in the table
| Short code | Description |
|---|---|
| Version | Version of metastable simulator for compatibility check. Changing this value requires updating the format of the input file... |
| TheriakPath | Absolute path to Theriak |
| Database | Name of the database for Theriak |
| Metacalc | Name of the database with the excluded solution for mode 1 (nucleation)) |
| Bulk | Input for the original bulk rock composition in the Theriak format |
| --------------- | |
| Mode | Mode to run the program for this job: [1]NUCLEATION |
| --- Options (1) | Options for mode 1 (nucleation) |
| OverstepMin | Define the mineral which is prevented to be stable |
| FracMin | Mineral kept metastable (default: NONE) |
| FracMolFrac | Molar fraction of the mineral kept metastable in the interval [0,1] (default: 1) |
| --- Options (2) | Options for mode 2 (persistence) |
| KeepFrac | ON/OFF (default: ON) If activated, the program keep adding the newly formed mineral in the fractionated list to the metastable system |
| FracMin | Mineral names (default: NONE) separated by space/tabulation. These minerals if stable will be fractionated |
| FracMol | Molar fractions in the interval [0,1] (default: 1) separated by space/tabulation. The mole fraction of the mineral that is fractionated |
| --------------- | |
| GenerateSeeds | ON/OFF (default: OFF) if activated the program only generates seeds and stop |
| SaveOutput | ON/OFF (default: ON) |
| ON/OFF (default: OFF) if activated print all details in the command window | |
| Pause | ON/OFF (default: OFF) if activated the program pauses after each loop |
| --------------- | |
| > | PT path + system behaviour (0=metastable; 1=equilibrated). Each row bellow this keyword defines a P–T step with the entries separated by space or tabulation: temperature (°C); pressure (bar); key for system behaviour |
Version: 1.8
TheriakPath: /Users/pierrelanari/Geologie/Programs/TheriakDominoCompiled/theriak
Database: JUN92.bs
Metacalc: JUN92_ExclPl.bs
Bulk: AL(0.30866)CA(0.02801)FE(0.098918)MG(0.071276)MN(0.0027789)NA(0.086481)SI(1.0716)TI(0.011115)K(0.090249)H(0.03744)O(?) * LB_3
-----------------------
Mode: 2 [1]NUCLEATION | [2]PERSISTENCE
------ Options (1)
OverstepMin: FSP2
FracMin: GARNET
FracMolFrac: 0.2
------ Options (2)
KeepFrac: YES
FracMin: BIOTITE
FracMol: 1
-----------------------
GenerateSeeds: OFF
SaveOutput: ON
Print: OFF
Pause: OFF
> PT path + system behaviour (0=metastable; 1=equilibrated)
600 6000 1
610 6200 0
620 6400 0
630 6600 0
640 6800 0
650 7000 0
660 7200 0
670 7400 0
680 7600 0