In the Mac world...

The Mac versions of THERMOCALC are in self-unstuffing archives ('thppc.sea' or 'th68k.sea')

• download Mac PPC version
• download Mac 68k version

You start by double-clicking the .sea file which then unstuffs itself. The resulting folder, on opening, should have a collection of files in it, which can be rearranged to look something like:

The top icon is for the application, THERMOCALC itself; the next two contain the thermodynamic dataset; the next is a preference file (that allows customisation of how THERMOCALC runs), and the last three are example datafiles (with names of the form "th dblah"). The top three icons are THERMOCALC ones; the last four are BBEdit ones - our current choice of text editor (but any text editor will do - even the dreaded Word). (The prefs file does belong with the application, and not in the Preferences folder - in the System folder).

The DOS THERMOCALC is in a self-unzipping archive ('thdos.exe')

• download DOS version

Running "thdos.exe" at a DOS prompt unzips THERMOCALC, allowing you to choose which directory the files should be placed in. In Windows95, the directory, in this case "thermo", can be arranged to look like:

Or the directory can be handled in the normal way directly in DOS. The file namings are different from the mac version: THERMOCALC is "thermo.exe", the information in the two pdata files is in one file, "th.pd" (in contrast to the Mac version), and the preferences file is "thprefs.txt". Data filenames have the form "thdblah.txt", where blah is the suffix (descriptor) of your choice. The two files at the bottom of the window are critical to the running of THERMOCALC in DOS (in DPMI: DOS Protected Mode) and must be in the same directory as "thermo.exe".

Let's do a simple run of THERMOCALC to get started. We will be running the KFMASH system because the preferences file has been configured for (a) doing phase diagram calculations (ie "calcmode 1"), and (b) these calculations are going to be done with "th dst" (DOS: "thst.dat") (ie datasuffix st). The datafile has also been configured to require little interaction from you.

• On the Mac, double-click on the THERMOCALC icon (DOS: type thermo and hit enter) to start up THERMOCALC. You will see that, even on the Mac, this a command-line type of program (no evidence of a GUI here - sorry).
• The first question you will be asked is "which phases" - hit return (DOS: enter), and this says to THERMOCALC that all phases are to be used.
• The next question you will be asked is "what variance" for the calculation. This assemblage of phases is actually invariant (defining the top of the staurolite+biotite stability field in PT - see the PT projection figure in the paper, for example), so type 0 (for variance = 0, or invariant) and hit return (DOS: enter).
• The next question you will be asked is "what PT window" for the calculation. Just hit return (DOS: enter) and the default PT window from the datafile will be used.
• Now THERMOCALC does its stuff and outputs on the screen, the PT coordinates of the invariant, as well as the compositions of all the phases in the assemblage. It also gives the calculated uncertainties on these coordinates. It also puts the info in various files, as we shall see in a moment.
• Having calculated the requested equilibrium, it then asks if you want to do any more phase diagram calculations - say no (or 0), then it asks whether you are all done - say yes or 1 or just hit return (DOS: enter). Then THERMOCALC exits (because we have "autoexit yes" in the preferences).

OK, we can now take stock. THERMOCALC has done the calculation - on screen, but what are in the output files? The file "th ost" (DOS: "thost.txt"), contains the results and sufficient of the input information for the THERMOCALC run to be understood. The logfile, "th log" (DOS: "thlog.txt"), contains much more - not only our input in response to THERMOCALC prompts, but also a human-readable representation of the phase info in the datafile. In addition "th math" (DOS: "thmath.txt") contains the PT coordinate of the invariant point in a Mathematica format.

Running THERMOCALC involves just the above sort of things:

• configuring the scripts in the preferences file,
• configuring the scripts in the datafile, and
• answering the prompts from THERMOCALC...

• running THERMOCALC
• annotated THERMOCALC logfiles

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