[Bug 535459] Re: Add non-linear peak fitting to xmgrace

[Nicola Ferralis]

Thanks for the feedback, Alex, and please, keep it coming!

I implemented the suggested changes, specifically I added a brief note
in the User guide about the user input, and instructions for user input
are now printed both in the console and in the footer of the window.

Test builds available soon in the ppa.

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Add non-linear peak fitting to xmgrace
https://bugs.launchpad.net/bugs/535459
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Status in Grace: New
Status in “grace” package in Ubuntu: Confirmed
Status in “grace” package in Debian: New

Bug description:
Binary package hint: grace

One of the most used features in software for scientific data analysis is the ability to perform non linear peak fitting (specifically Lorentzian and Gaussian fits). Xmgrace sorely lacks this capability, unless you consider adding manually the required formula.

The attached patch attempts to resolve this issue, by extending the non-linear panel with two menu entries (under a new "Library" menu entry) for: a single peak Lorentzian or Gaussian (see attached image). The modifications are minor, and flexible for future implementations of other possible usable formulas and more important, for multi-peak fitting.

I realize this patch should be pushed upstream first. However development upstream has been nonexistent for more than a year now, and the patch I submitted many months back is still sitting there. Given the more active development via Debian, I try this as a more viable mean to get it through.