User-defined output files

[Frank Bok]

Hi,

 

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,

Frank

[Brian Farrell]

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

[Frank Bok]

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,

Frank