Subject: Re: [nmr_sparky] Peaktable.py
From: Mandar T. Naik
Date: Oct 31, 2006

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Hi Thomas,
That works great, Thank you. Two variants I use, output chemical shifts
(peak.position) and data height (peak.data_height). (Latter is based on
Eisos post on this group). Is it easily possible to incorporate the
options dialog of peaklist (lt) in the peaktable code?

One can always write individual lt output and paste and awk but a big
advantage of peaktable.py is, it keeps track of missing peaks in either
spectra.
Best regards
-mandar

On Wednesday 01 November 2006 03:18, Thomas Goddard wrote:
Hi Mandar,

The spectrum columns for peaktable (pb) are in random order in Sparky
3.113 and earlier versions. (A python dictionary was being used for the
chosen spectra which does not keep track of order of elements).

Here is a revised version of peaktable.py that preserves the spectrum
order.

http://www.cgl.ucsf.edu/home/sparky/prerelease/peaktable.py

This new code lists the spectra in the order that you selected them.
Replace the following file in your Sparky distribution

sparky/python/sparky/peaktable.py

with this new file. Ive tested the new code with Sparky 3.113, though
it should also work with 3.112 and probably 3.110 also. Future Sparky
versions will have this fix.

Tom