GSS Launch to React

[Lucek]

Hi there,

I am attempting to do a similar calculation on series of samples at once. I have the data which include chemistry calculated at room temp and temperature of reaction.

 

What I want to do is to calculate pH at temp from these data set using the Launch to React in GSS. I have it all in GSS. The questions are:

 

1) is there a command that allow me to  slide temperature for calculation for each of the samples from 'T initial = 25 C, final = XX C', where the final temp may vary and is noted in the GSS database. So in other words I don't need to select samples at 100C only and manually use the command 'T initial = 25 C, final = 100 C' and then select next set of samples for example at 150C and change the command to 'T initial = 25 C, final = 100 C'?

2) Once it is calculated, can I pick up the entire system automatically for each of the sample and save it (automatically) as the speciation at temperature with a .gtp file associated  ? Or do I need to do it manually for each of the sample?

Cheers,

L

 

[Jia Wang]

Hello,

You can set variable values (like temperature, pH, even component concentrations) directly in the trailer command but you cannot reference a value of an analyte on your spreadsheet. If you are looking to vary the input for each sample, you might want to consider using the GWB Plugin feature. GWB plug-in allows you to write a script in a program language of your choice and call in GWB apps to do calculations. You can set up a script to call each sample (from a text file or spreadsheet) and prescribe a different final temperature for your run. The final temperature in this case can be a row or a column considered as a variable read into your script. In general, this will give you more flexibility in customizing your scripts. Please see the Plug-in Feature chapter in the GWB Reference manual for more information. 

If you want to pickup the results and run a speciation calculation, you can do that in the trailer commands section of the Launch dialog by using the pickup and go command. It may look something like this:

T initial = 25 C, final = 100 C (<--set sliding temp path)
go (<-- trigger calculation in React)
pickup (<- pickup entire system as your Basis)
suffix "_pickup" (<-set new suffix for new output files, if you don't the results will overwrite the first output files)
go (<- trigger calculation in React again)

Please refer to the GWB Command Guide for the full list of commands recognized in each app. 

Hope this helps,
Jia Wang
Aqueous Solutions LLC

[Jia Wang]

Hello again,

After a closer look to the second part, the previous post would work only well if you are only launching one React sample at a time. If you are looking for separate results for the reaction paths and the post pickup results for multiple or all samples, you should do Launching twice. Once to run the temperature paths. Then again to run the path then just get the picked up results. In between launching, you can change the directory for the second set of output files to a different folder (e.g. first in a folder called path, second in a folder called pickup) or change the root filename (e.g. from path to pickup).

first launch trailer command:

T initial = 25 C, final = 100 C

second launch trailer command:

T initial = 25 C, final = 100 C
go
pickup

Best regards,
Jia

[Lucek]

But I need to do the second launch from GSS as well? If I generated multiple results from the first run, how can I launch the second run for all of them without manually filling the GSS table from the results?

or there is another way?

i.e. once I run the first step ,as you described above, how can I do the second step for all of the generated (from the first step) results ?

[Jia Wang]

Hello,

The first launch will set the sliding temperature path and run that for all the samples you have selected.

first launch trailer command:
T initial = 25 C, final = temperature C

After you have completed the first launch, go back to the trailer commands section and add "go" and "pickup. The second launch will perform the sliding temperature path calculation, then pick up the end result as your basis and then run again. You will be repeating the sliding temperature path calculations again and add the pickup part to it. Make sure you change the root name file or select a different folder to save your results so that they don't overwrite the results from the first launch. If you only care about the speciation results at the final temperature, then just run the commands from the second launch.

second launch trailer command:
T initial = 25 C, final = temperature C
go
pickup

Hope this helps,
Jia

[Lucek]

Is there a way to automatically fill the GSS database from multiple REACT files? 

[Jia Wang]

Hello,

You can right-click to drag and drop the Results or the Basis pane from React into GSS. There's no way to do this automatically over multiple React files. Please see more details in section 1.7 Drag and drop feature in the GWB Essentials Guide.

Another option is to parse multple plot data output files at the last time step to an excel spreadsheet and then copy the data to GSS. You can set React to the output human readable xml plot files (with extensions .gtp) by using the command "plot = character".

Hope this helps,
Jia