Hello,
I think that if you change the information (e.g. npoints) in the Spectrum
File Details dialog (you only need to hit "update details" if the
information at the top is changed, and that is likely to be the case only
for the file name), then in theory that is all you need to do. The cache
should be cleared and hopefully all should work without even having to
quit. You could close the graphics windows while you're doing this (e.g.
if you have to change multiple npoints) so that it doesn't try redrawing
until you're done. So in theory you don't even need to create a new
spectrum.
What we don't have (yet) is the ability to have the data file change on
disk and for Analysis to know that this has happened. And also, peak
positions are stored in points. So that would mean that opening the
re-processed data into a new spectrum in the same experiment makes some
sense. (Note, in the re-referencing dialog there is a way of keeping the
peak ppm's constant, but we don't have anything like that when changing
npoints.) Tim is perhaps best placed to say what will happen if you then
try to transfer the old peaks over, I'm not sure if that works in points
or ppms (presumably the latter but Tim would know). If that works then
opening up the new data into a new spectrum sounds like the best option.
One of the other problems with just modifying the information for the
existing spectrum is that you have to know what the blocksize is, and
that's not very obvious for UCSF data. But if you go into
ccpnmr1.0/python/ccpnmr/analysis and do:
python -i UcsfParams.py your_ucsf_file
then at the python prompt you can do:
>>> params.block
to find the block sizes, or
>>> params.npts
to find the number of points.
Wayne
On Mon, 10 Dec 2007, Vicky Higman wrote:
> Hi,
>
> in September there was a long conversation about how to deal with
> loading new versions of a spectrum (e.g. if reprocessed). A few
> suggestions were made, but I am unclear whether anything was done, and
> quite what the best option is for my current situation:
> I have got a 3D spectrum in which I have picked some peaks and assigned
> them. Subsequently I noticed, that the edges had been chopped rather too
> tightly, and have therefore reprocessed the spectrum using a slightly
> larger matrix size, giving me slightly wider ppm bounds to the spectrum.
> Now obviously one option, is to read this spectrum into the same
> experiment, transfer all the peaks and assignments, set the tolerances,
> adjust the referencing, set the colours and contour levels I want, etc.
> What would be nicer, would be if I could just substitute my old ucsf
> file with this one and then be done with it. Can Analysis handle this,
> or is it going to collapse and complain because the file is a different
> size to what it was expecting? Did the idea of 'flushing the cache' when
> pressing the 'Update Details' button get implemented (if not, would
> restarting Anaylsis do the trick?)?
>
> Thanks,
>
> Vicky
>
>
> --
> ****************************************************
> Dr. Victoria A. Higman
> Leibniz-Institut fuer Molekulare Pharmakologie (FMP)
> NMR-Supported Structural Biology
> Robert-Roessle-Str. 10
> 13125 Berlin
> Germany
> Phone: +49-30-94793 223
> E-mail: [log in to unmask]
> ****************************************************
>
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