Saturation indices of multiple samples in SpecE8

[Rose]

Hello, I am new to GWB, and I have the 2023 professional version.

Question 1:

I have a large dataset and I am trying to calculate saturation indices of my samples at once. It worked in GSS, however, I want to change the porosity  and other medium properties which is not possible in GSS. I can do this is SpecE8 but even with the multiple analysis method in the manual , I will still have to change the porosity and run one by one. I would really appreciate if you provide a script to do the calculation at once.

I found the similar question asked before , and answer included a link to a script from Rockware but the link is no longer active.

Question 2:

I tried applying the scripts in the reference Manual(page 65 and 122) and I am getting the message "history substitution failed". what could be going wrong ?

Question3:

If you have few full scripts for X1t that involve large dataset, please attach them if possible to learn for them. 

Thank you

[Jia Wang]

Hello Rose,

Are you trying to provide the same porosity for every sample in your spreadsheet and then make calculations? If so, you can add trailer commands under the Analysis -> Options menu. For example, a command for setting the porosity to 0.8 would look like "porosity = 0.8". Additional commands for each GWB application can be found in the GWB Command Reference. If you are looking to assign different properties (such as porosity) for each sample before the speciation calculation, you can add to commands like above to control scripts and set the value using the data from the text file you provide.

Which old Rockware thread might you be referring to? We provide an example script for Multiple Analysis along with the example files as a starting point for users, but we do not create or provide customized scripts for users. You can find out more about Multiple Analysis in the GWB Reference Manual. If you encounter technical issues with your script, you can post your input file along with any thermodynamic dataset to the Forum.

I am sorry to hear that you're having issues with the TCL script. I had tested the examples from the Reference Manual and had encountered no issues by copying and pasting into React's Command pane. Could you elaborate on how you applied the scripts?  Could you also provide some screenshots on your error so that we can better troubleshoot?Are you able to run the script input file for the Multiple Analysis example given in the chapter above?

We provide examples for individual X1t input files in the GWB Scripts folder and detailed information on how to get started with the application is in the GWB Reactive Transport Modeling Guide. We do not have specific scripts tailored for large datasets. Many users utilize the GWB Plug-in or the ChemPlugin software object in a programming language that you can set up scripts to repeat calculations. You can find out more regarding the GWB Plug-in in the Reference Manual and the ChemPlugin User Guide. If you still have technical questions after reviewing the guides, you can post them to the Forum.

Since the software is new to you, I think you would really benefit from getting started with the Essentials Guide to familiarize yourself with the fundamental concepts that the software is built upon. There are built-in features (like drag-and-drop) that can be useful to you if you are working with multiple samples.

Best regards,
Jia Wang
Aqueous Solutions LLC

[Rose]

Dear Jia,

Thank you for your answer. 

1. Thanks for the trailer command information, this was very useful. 

2.  Here is the SpecE8 script from the reference manual page 122:  I specified the working directory and have Thermo dataset loaded, I copied this part and get History substitution failed as you can see below.

SpecE8> script start
SpecE8> # Set up the input and output.
SpecE8> set in_id [open "Spreadsheet.txt" r]
file8e798820
SpecE8> set out_id [open "Output.txt" w]
file8e7a0440
SpecE8> fconfigure $out_id -encoding unicode
SpecE8> # First line contains column headers; check for Unicode.
SpecE8> gets $in_id headers
SpecE8> if {![string is ascii $headers]} {
close $in_id
set in_id [open "Spreadsheet.txt " r]
fconfigure $in_id -encoding unicode
gets $in_id headers
}
72
        History substitution failed.
36
SpecE8> puts $out_id "$headers\tf CO2\tCalcite SI"

[Jia Wang]

Hello Rose,

I am glad the information regarding the commands helped.

Thank you for the additional information on the error. I was able to reproduce this error when I copied the Multiple Analysis script from the pdf to the Command pane of SpecE8. I have reported this to our technical team. With copying and pasting from pdfs, there may be unseen characters that are not recognized in the software. The same input script is provided in the file "Script.sp8" within the Spreadsheet folder. Double-clicking on "Script.sp8" automatically ran and closed the file for me with no issues. You can open any input file from the GWB in a text editor to edit or add commands. Saving with the corresponding extension to the GWB application will automatically run all the commands in the script when opened. For example, saving a file with the extension of ".sp8" will open SpecE8. The extension ".rea" will open the input file in React.

Hope this helps,
Jia