theriak.ini

C-----Version: 2023.06.11
FORMAT OF THERIAK.INI (don't change the name of this file!) 
Version  2023.06.11
Prepared and commented by Kostas

-------------------------------------------------------------
Significant records are only those starting with $ at position 1 or those within a data block, see below.
Any other records just as these you are reading now are ignored by the program. 

Significant records starting with $ at position 1 may be 
  (a) either a program control variable starting with $ and ending with = that is followed 
      immediately by a numerical value (e.g. $Clear=0, see bellow) or
  (b) a data block. 
A data block starts with $ at character position 1 followed by a character string 
identifying the block. Example: $THERIAK-FILES
It may contain more than one records and should end with the record $END.
Each record within a block starts at position 1 with a 3 character long keyword followed by =. 
Immediately following =, the value of the keyword may be defined. These keywords are 
hard-coded and should not be changed. Example: dat=THERIN
Within a block, those records that are empty or start at position 1 with ! are ignored.
--------------------------------------------------------------

CONTROL VARIABLES
*****************

        $Clear=
        defines if the screen will be cleared (value=1) or not (value <>1) before
        printing help information.
$Clear=0

        $GHELP=
        controls if the first help after program start will be
        printed or not. Valid values of $GHELP= are 1 (print) or 0 (don't print)
$GHELP=0
        
        $BATCH=
        Controls if domino plot files created with the help of script files are 
        immediately proceeded with guzzler and explot. Valid values: $BATCH=0  
        (do not proceed); $BATCH=1 (proceed).
$BATCH=1


        $CALC-PARAMS: Calculation parameters: In this block some parameters are defined that control
        the precision of calculation. It is suggested not to change these parameters.
        --------------------------------------------------------------------------------------------
        LO1MAX    Maximum number of iterations for calculation.
                  If LO1MAX < 0 then the number of iterations will be exactly |LO1MAX|.
        TEST      The calculation will stop, if the absolute sum of all non-positive
                  gi after the linear programming step is smaller than |TEST|.
                  If TEST < 0 then the program prints a short summary for each iteration. 
                  (For testing the program).
        EQUALX    Two phases of the same solution are considered equal if |Xi| < EQUALX
        DELXMIN   Smallest possible stepsize = precision for calculating Xi's in a non-ideal 
                        solution.
        DELXSCAN  Grid width for scanning non-ideal solution phases for initial guess.
        DELXSTAR  initial stepsize.
        STEPSTAR  Maximum number of steps, if initial guess results from a scan.
        STEPMAX   Maximum number of steps if initial guess is a previous minimum.
        GCMAX     Maximum number of G-function calls per step. (= maximum m in stepsize procedure) 

    Different sets of params can be activated/deactivated by unindenting/indenting:

    Older default set
    $CALC-PARAMS
    TEST=1E-9    LO1MAX=300     GCMAX=500    DELXSTAR=1E-4  STEPSTAR=400  
    EQUALX=1E-2  DELXSCAN=1.0   STEPMAX=400   DELXMIN=1E-9  
    $END


    Set that usually works for HP ds62/ds633 mb50/ig50 set of ax models. DELXMIN 
    can be decreased down to E-12 to E-14 when in P-T space where X elements on 
    sites becomes nearly zero (sometimes common for CPX/AUG).
$CALC-PARAMS
TEST=1E-09     LO1MAX=300     GCMAX=300       DELXSTAR=1E-3  STEPSTAR=780 
EQUALX=1E-2    DELXSCAN=1.0   STEPMAX=300     DELXMIN=3E-9
$END



$CALC-FLAGS
OUTFLAGS=FALSE   !TRUE outputs some CALC-PARMS and FLAGS used on rhs of dominograms
$END

FILE DATA BLOCKS
****************

Each program needs its own files that are defined in File Data Blocks (see examples below). 
Each file is associated with the following items:

  1. A 3 chars long FILETYPE that is hard-coded and cannot be changed. The FILETYPE is a short, 
     hopefully obvious description of what the file contents are (see examples in table just below).
  2. A I/O unit number (fortran) that is hard-coded and associated with 
               FILETYPE in the files files.cmn and thblock.cmn. 
  3. A FILENAME (that might include a DOS-type extention).

For all programs, some of the FILENAMES are hard-coded in file thblock.cmn
and cannot be changed by the user. These include:

  I/O      Type    File name     Status				Contents
  --------------------------------------------------------------------------------------------------
   1       Ini     theriak.ini   old  (should always exist!)	Program's initialization information
   2       Hlp     thhelp.txt    old  (should always exist!)	Help information
   3       Spt     scriptXX      unknown			Scripting information
   4       Job     domjob        unknown			Batch job directives for running program
								e.g. overnight

XX in file scriptXX is an integer between 01 and 99 that is appended to "script" during
run time. For the Windows operating system, file domjob will automatically become domjob.bat.

The names of all other files for each program may be defined by the user in program-files
blocks. 

File block structure
----------------------
Each record within the files block has the following syntax:

1. It starts at position 1 with a 3 chars long FILETYPE keyword (hard-coded, don't change!)
   that is followed by a =. These hard-coded FILETYPES include the following keywords:

   ini,hlp,spt,job,kbd,scr,dat,dbs,log,out,bin,drv,tab,tcp,plt,cln,rxn,grd,pst,fig,lpl,lbk,ibk.

   You may see the logical relations (description) of the various program files by entering the
   keyword "files" after each program start at program's prompt.

2. Immediately following the = char (no space!) , you may define the DEFAULT FILENAME 
   the program will use. This filename may be as long as 30 chars and may contain a period 
   and/or file extension.

3. An optional description (max. 70 chars long) may follow a #-char within the same record. 
   This description is not significant for the programs. The descriptions given below, are however
   hard-coded and will be shown on screen with the input keyword "files" at the first prompt
   of each program.

Filename conventions
--------------------
Note: Unix and derivate operating systems need CaSe SeNsItIvE filenames!

In case you define filenames containing period(s), the program (subroutine initialize,
file help.f) will consider the character string immediately following the left-most period as
a file extension, i.e. FILENAME.EXTENSION. The FILENAME should not exceede 20 chars and 
EXTENTION (including the period) 10 chars. These lengths correspond to the total length 
for FILENAME of 30 chars. 

If you don't use any period in the filename, only the first 20 chars will be
assigned to FILENAME, whereas the EXTENTION will be empty.

Defining program filenames
--------------------------
All files of the programs are ordinary text files that can be viewed and modified by
any text editor of your choise. There are two ways to define your default file names 
for each program: 

1. Define for each program the default filenames you want according to the rules above.
 
2. Set the filename of filetype "dat" to a single question mark. For example, in the 
   following $THERIAK-FILES block you may set 
                dat=? 

   If you do this, the program will state on start that 
  
  	Filename for file type dat not defined in theriak.ini
  	Enter file name:

   Now you enter the name of file type "dat" that contains the chemical input for your 
   calculation, e.g.

                mydata

   Then, the files that will be created by the programs will be named automatically to

  		mydata-plt.txt
  		mydata-cln.txt
  		mydata-tab.txt  etc.

   This naming convention can be checked after program start by entering the keyword 
   "files" at program's first prompt. This convention is especially convinient in a Windows 
   operating environment, because all files with extension ".txt" are usually associated with 
   the text editor NOTEPAD.EXE. Double-clicking on the file names in a file manager window
   opens them. For Unix and derivate operating systems, the file-program associations follow
   different rules that are not related to any DOS-type file extension of the form "filename.ext".

   In the example above, the string following the - (e.g. plt) defines the type of the file,
   i.e. its logical relation to the program. For example a plt-type file contains information for
   plotting a phase diagram.

Note, that some of the filenames in the blocks bellow are defined as "Run-time-defined". Irrespective 
of what you enter here for them, the program will ask you anyway for a filename. For clarity, 
leave such file names as "Run-time-defined"!

It is a matter of taste how you will name your default file names. Note however that,
for example, all programs produce files of type out, i.e. files containing output information.  
If you define the filename for this file types as, for example, Mydata or Mydata.txt then 
every successive run of any  program will overwrite previously created files named like this. 
I use for each program a naming convention that descriminates files of type out produced by different programs. 
For example all Theriak files bellow contain "Thk" for "Theriak", the Filetype key for indicating 
the file contents and the extention ".txt" for clicking on them in a file  manager window and openning them with notepad.exe.

Program-files blocks
---------------------

$THERIAK-FILES
dat=THERIN               #User's chemical input to program
dbs=Run-time-defined     #Thermodynamic data base to be used
log=theriak.last         #User's responses during last run of program
out=OUT                  #Calculation information to be printed or viewed on screen
bin=binout               #Graphics data for "pseudo-binary system" calculations
drv=Run-time-defined     #"Special calculation" directives for running the program 
tab=loop_table           #Table of variable values; input to a spreadsheet program
tcp=loop_tecplt          #Table of variable values; input to "TechPlot"
inf=loop_info            #info for Table of variable values
$END

$THERION-FILES
dat=THERIN               #User's chemical input to program
dbs=Run-time-defined     #Thermodynamic data base to be used
log=therion.last         #User's responses during last run of program
out=OUT                  #Calculation information to be printed or viewed on screen
drv=Run-time-defined     #"Special calculation" directives for running the program 
$END

$DOMINO-FILES
dat=THERIN               #User's chemical input to program
dbs=Run time-defined     #Thermodynamic data base to be used
log=domino.last          #User's responses during last run of program
out=OUT                  #Calculation information to be printed or viewed on screen
plt=coplot               #Graphics data (e.g. input to GUZZLER)
cln=clean                #Graphics data after label arranging and cleaning (e.g. input to EXPLOT)
pst=plot.ps              #Graphics file in PostScript format
fig=pixelmaps            #Directory name for pixelmaps (no filename extension!)
$END

$GUZZLER-FILES
log=guzzler.last         #User's responses during last run of program
cln=clean                #Graphics data after label arranging and cleaning (e.g. input to EXPLOT)
plt=Run time-defined     #Graphics data input (e.g. from DOMINO) 
rxn=table                #Reaction/assemblage list
grd=gitter               #Grid information for graphics file
$END

$EXPLOT-FILES
log=explot.last          #User's responses during last run of program
cln=Run time-defined     #Graphics data (input)
pst=plot.ps              #Graphics file in PostScript format
$END

$THERBIN-FILES
dat=THERIN               #User's chemical input to program
log=therbin.last         #User's responses during last run of program
dbs=Run time-defined     #Thermodynamic data base to be used
plt=plot                 #Graphics data input (e.g. from DOMINO)
out=OUT                  #Calculation information to be printed or viewed on screen 
$END


$THERTER-FILES
dat=THERIN               #User's chemical input to program
log=therter.last         #User's responses during last run of program
dbs=Run time-defined     #Thermodynamic data base to be used
out=OUT                  #Calculation information to be printed or viewed on screen
plt=plot                 #Graphics data input (e.g. from DOMINO) 
$END

$THALIA-FILES
dat=THERIN               #User's chemical input to program
log=thalia.last          #User's responses during last run of program
dbs=Run time-defined     #Thermodynamic data base to be used
out=OUT                  #Calculation information to be printed or viewed on screen
plt=thplot               #Graphics data input 
lpl=thaliaplot           #Graphics data input 
$END

$THERMO-FILES
dat=THERIN               #User's chemical input to program
log=thermo.last          #User's responses during last run of program
dbs=Run time-defined     #Thermodynamic data base to be used
out=OUT                  #Calculation information to be printed or viewed on screen
tab=stattab.txt          #Table of variable values; input to a spreadsheet program
$END

$THERIAQ-FILES
dat=THERIN               #User's chemical input to program
dbs=Run-time-defined     #Thermodynamic data base to be used
log=theriaq.last         #User's responses during last run of program
out=OUT                  #Calculation information to be printed or viewed on screen
tab=loop.table           #Table of variable values; input to a spreadsheet program
tcp=loop.tecplt          #Table of variable values; input to "TechPlot"
lbk=lastbulk             #Last bulk calculated by THERIAQ
ibk=iniaq                #initial aqueous composition for THERIAQ
$END

$MAKEMAP-FILES
log=makemap.last         #User's responses during last run of program
out=OUT                  #Calculation information to be printed or viewed on screen
pgm=pixels.pgm           # ascii-image of pixel map
pst=pixel.ps             # Pixel map (PostScript file) (alte unit 20)
$END

$PLOTXY-FILES
log=plotxy.last          #User's responses during last run of program
out=OUT                  #Calculation information to be printed or viewed on screen
dbs=Run time-defined     #table to be used
inf=loop_info            #info for table to be used
plt=xyplot               #Graphics data (e.g. input to GUZZLER)
$END