Add File Naming Options for Input and Output

piskuliche / Spectroscopy

This is a code for calculating the computational spectroscopy of systems. Calculates IR, Raman, 2DIR, and SFG.

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Add File Naming Options for Input and Output #7

Closed piskuliche closed 5 months ago

piskuliche commented 7 months ago

One thing holding back calculations for multiple maps is the lack of ability to rename files on the fly. This is a little bit of a bigger undertaking, but maybe would benefit from taking advantage of a common writing function if possible.

I've explored the possibilities, and the thing that makes the most sense is to write a Command Line Interface that can be shared between the codes. This will go in the shared folder, and will be part of a new module.

[x] Explore Possibility of Function the Writes Spectra in a Uniform Way
[x] Empirical Map Name should be read into input file
[x] Input file name should be passed through the command line
[x] Explore also naming the output files

piskuliche commented 6 months ago

The first test case will be the FFCF code, and adding distance calculations into it.

[x] Write shared CLI module to read in the average frequency, and the lower and upper z distances.
[x] Update it to allow modification of ncorr.
[ ] Update the FFCF to actually use these distances.
[x] Have a way of renaming the output spectra based on this. Another CLI.
[x] Test that it works.

piskuliche commented 6 months ago

At the end of today, 4/26, I have updated all of the codes to use the CLI interface. The interface overwrites input arguments if command line arguments are used for those (most relevant for FFCF where one might want to modify ncorr).

Still need to

[x] test output to make sure nothing changed.
[x] Add the distance breakdown options
[x] Add output file renaming

piskuliche commented 6 months ago

The tagging options work well, and I confirmed that I get the same spectra after the changes.

The z distance parts are more complicated. I need to do the following to handle things correctly.

[ ] Add z distance separation to the tcf codes.
[ ] Modulate the count that is passed out of these
[ ] Modify the normalization to correctly handle that.

piskuliche commented 6 months ago

The tagging options work well, and I confirmed that I get the same spectra after the changes.

The z distance parts are more complicated. I need to do the following to handle things correctly.

[ ] Add z distance separation to the tcf codes.

[ ] Modulate the count that is passed out of these

[ ] Modify the normalization to correctly handle that.

As it turns out, I'm going to need to do slightly bigger code-changes to get the z-position calcualtions working. in the meantime, I'm going to commit the final update to issue7 and get it onto the main.