Dear All
to aid us in using auto assign we have added some features, and are in the process of adding some more, to the format converter that we have at Leeds. These are aimed to aid in round tripping peaks and assignments. The code works as follows
1. on output it annotates peaks used in auto assign with the a comment of the form _sXX1_XX2_XX2_pYYY where XX1, XX2 and XX3 are spins system numbers and YYY is a peak number
2. when you run auto assign these comments travel through the assignments system and end up on the assigned peaks at the end if you export sparky peak lists
3. I was then going to write an importer or extend the current one so that we could read these assignments back into analysis as assignments on the relevant spectrum
I should add that i may need to add some annotations to specifically identify the spectrum as well,
does this sound like a sensible approach?
would you be happy to pickup the code once we have it working (I plan to control the output of comments and reading of comments under a switch in format converter which will default to off)
regards
gary
--
-------------------------------------------------------------------
Dr Gary Thompson [Leeds Biological NMR Facility]
Astbury Centre for Structural Molecular Biology,
University of Leeds,
Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024
email: [log in to unmask]<mailto:[log in to unmask]> Fax +44-113-3431935
-------------------------------------------------------------------
|