TOPAS and BGMN: batch files

If you have a measurement file, e.g diffractada_sample123.raw (a bruker raw file, the name can be anything; I normally put a sample identification phrase, such as where it is from and what depth it was at), you would like to refine it with different parameters or different combinations of minerals.  You can write a batch file and let the program run thru the weekend.  or you can run many samples this way, too.

For BGMN, running from GUI or from command line does not make a difference.  For Topas, running from command line has much more flexibility than running from GUI; this was foreseeable likely due to that the command line and the GUI are from different owners (?)

Because I write the blog posts at home and TOPAS is available only at workplace; I cannot put screenshots here to show how it is done for TOPAS.  Sorry.

________________a.bat___________

rem  make sure the path is set up correctly
rem make sure the output file is NOT overwritten
rem  __________________________________
BGMN   diffractada_sample123_paramset1.sav
BGMN   diffractada_sample123_paramset2.sav
BGMN   diffractada_sample123_paramset3.sav
TC   diffractada_sample123_paramset1.inp
TC   diffractada_sample123_paramset2.inp
TC   diffractada_sample123_paramset3.inp


for example:
I can run the example file with two mineral assemblages (see figure; the combination does not make sense; just to demonstrate what the program can do)

by putting the following line in a bat file

rem  ____copy from here and paste into a notepad_
rem  __________to generate_a.bat______________
rem  ____you have to make sure that all three mineral structure files
rem _____are present in the folder
BGMN  BariteQuartz.sav
BGMN  BariteCalcite.sav
rem ______copy to this line________________