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sametz / nmrsim

A Python library for NMR simulation

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some hacking for ease of use and output

varioustoxins opened this issue · comments

commented

I have adapted the code so

  1. I have a function that builds spin system matrices from shifts, degeneracy and coupling
  2. I have modified the output routines so you can plot to a file
  3. I have added the ability to pass parameters to the plotting

Is it worth me converting these into pull requests

finally is it possible to isolate the lien components for each chemical shift so they can have different line widths (I could even imagine this being useful on a per multiple component level...

regards
gary

commented

Hi! Is it possible to see what you've done? (e.g. link to fork).

Part of the reason this is still Version 0 is because the API may change to make it more user-friendly, so this could be of interest.

I've been debating whether the library should contain plotting routines, since people have their favorite libraries. But, since matplotlib is more or less the Python default, I'm keeping them for now. So, your plotting work could be interesting.

I'm not sure what "lien components" refers to, but I take this to mean you want the option of having different line widths for different signals within a second-order calculation? I think would be possible, but it would be a niche option. I think it could already be done if you manually construct Lorentzians for the subcomponents, with different line widths, and add them together.