Ah, good that that button does what you want.
But anything you can do with that data in a separate script can be done
with the same script inside Analysis, modified to get hold of the data
that is being exported directly in memory rather than via a file. But if
you are happy to export first that will likely be the easiest option for
you.
Wayne
On Tue, 27 Nov 2012, Paul Schanda wrote:
>
> Hello,
>
>
>
>
>
> This variable box width is being implemented in v3 of Analysis (we
> know it's been a sore point).
>
> Very much looking forward to v3 for several aspects.
>
> If you are willing to use Python/Numpy instead of Matlab then you
> could write the whole thing directly as a macro which could be run
> from inside Analysis.
>
>
> How would one do that? I can do it in Numpy, no problem. However, the analysis is
> somewhat involved, it includes doing a grid search of the experimental
> intensity/volume change against a grid of simulated evolution curves (simulated
> with yet something else than python, but can be loaded into python).
> It seems like the easiest for me might be to get the data out of CCPN, and then do
> my things in ipython/numpy. But for curiosity: how would one include such python
> scripts.
>
>
> Back on the residue issue, I assume you mean you want it by residue
> for a specific peak list. But even then, the same atom can appear
> multiple times. Do you want every single volume for any peak for a
> given residue, and if so how do you want this annotated, by peak
> serial??? So should each line in effect be:
>
> residue, (volume1, peakserial1), (volume2, peakserial2), etc.
>
>
> I just figured out that the "Export Data" button in "Data Analysis : Follow
> Intensity Changes" does pretty much what I want. So that's solved.
>
> regards
> paul
>
>
>
> Wayne
>
> On Tue, 27 Nov 2012, Paul Schanda wrote:
>
> Dear Wayne,
>
> thanks for the information.
>
> The fixed box width for the whole spectrum is probably a
> considerable drawback for quantitative measurements.
> Essentially, this
>
> It would be nice to have variable box widths in future
> versions ("just" another attribute to each peak, in
> addition to the frequencies). It would also be nice if the
> box sizes were displayed on the spectrum, instead of
> having only the crosses.
>
>
> (3) That sounds like a job for a macro. So
> currently you can export the Peak List data
> which includes the volume, but that is one
> volume per line of course and you want all the
> atoms to be together on one line. Actually,
> when you say "fit externally" do you want the
> actual data points in the neighbourhood of the
> maximum?? (Another macro job to extract
> those.)
>
>
> No, i want to take the peak volumes as a function of
> mixing time and fit some function to those (using Matlab
> or Python scripts). So I would just need the script that
> gives me for each residue and each mixing time the
> corresponding peak volume.
>
> Paul
>
>
>
> Wayne
>
>
>
>
>
> ***************************
>
> Paul Schanda
> [log in to unmask]
>
>
>
>
>
>
|