Jump to content
Geochemist's Workbench Support Forum

User-defined output files

Recommended Posts



is there a way to automatically generate user-defined ASCII output files?


I'm doing a large number of surface complexation modelling calculations (50-200 calculations each 'react' run). For further data processing I'm interested in an user-defined output file like the ones that can be exported with qtplot by manually exporting the plot via 'File' > 'Save Image' and choosing 'Spreadsheet File (Tab delimited)(*.txt)'.

But doing this manually for hundreds and hundreds of calculations is not really a quick solution ;-)

Is there a way to give qtplot the command line option to export such a ASCII-file?


I also tried to use the 'React' commands "report" or "grep" but haven't found a way to export those screen results to a file.


Thank you and best regards,


Link to comment
Share on other sites

Hi Frank,


I think you'll want to write a control script for this. Try taking a look at the Control Scripts and Report Command appendices in the GWB Reference Manual for details on setting up a control script. Once you familiarize yourself with those, the Multiple Analyses appendix contains an example script in which SpecE8 runs analyses for a number of samples, then produces a file with the desired output.


As an alternative, you could you the Plug-in Feature of React. You would write a program which would use React to handle the chemistry calculations, then retrieve the results to your program, which could write the results to a file of your exact specification.


Hope this helps,


Brian Farrell

Aqueous Solutions LLC

Link to comment
Share on other sites

  • 2 weeks later...

Hi Brian,


thank you for the hint with the Control Scripts, I guess Tcl will do the job.

There is another thing, I would like to ask:

Is there a way to remote-handle React without opening the React main window?

I have coupled React to another command-line program that triggers multiple runs of React by using the command:

"react.exe -i ./FilenameXYZ.rea"

On each run, the React-Window opens and closes. This is not really a problem, it's just a little annoying to permanently click back to another programs window (e.g. Word), when React opens.


Thank you and best regards,


Link to comment
Share on other sites

Join the conversation

You can post now and register later. If you have an account, sign in now to post with your account.

Reply to this topic...

×   Pasted as rich text.   Paste as plain text instead

  Only 75 emoji are allowed.

×   Your link has been automatically embedded.   Display as a link instead

×   Your previous content has been restored.   Clear editor

×   You cannot paste images directly. Upload or insert images from URL.

  • Create New...