Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Peak fitting algorithms #18

Open
creuzige opened this issue Mar 10, 2022 · 1 comment
Open

Peak fitting algorithms #18

creuzige opened this issue Mar 10, 2022 · 1 comment
Assignees
Labels
enhancement New feature or request

Comments

@creuzige
Copy link
Member

I wanted to get some feedback/discussion about the new peak fit functions Max added (as of commit 1b8160a.

  1. For the move left and move right functions, I thought it may be good to just recycle the fit_peaks function, rather than having a secondary fitting implementation. Thoughts?
  2. It looks like the move left and move right resets the entire peak list, not just the peaks that failed to fit. Would we be better off just focusing on the peaks that didn't work? It looks like it's possible to set which peaks are refined (peaklist parameter in set_peakFlags, see GSAS II documentation
  3. It looks like the first peak fitting cycle (where we're just varying intensities) is where the negative intensities first show up and even when position is varied next the program seems locked onto these values. It may be worth just doing that step with a few different positions to try and lock onto a peak. Thoughts?

I know sometimes research analysis code seems like building the plane as we are flying it :)

@creuzige creuzige added the enhancement New feature or request label Mar 10, 2022
@creuzige
Copy link
Member Author

Checked, you can use LeBail in Scripting toolkit. Maybe try that or to a fit to find the peak locations with a common lattice.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

No branches or pull requests

4 participants