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CCPNMR  January 2008

CCPNMR January 2008

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Subject:

Re: NMRPipe pseudo 3D data

From:

Wayne Boucher <[log in to unmask]>

Reply-To:

CcpNmr software mailing list <[log in to unmask]>

Date:

Wed, 30 Jan 2008 15:07:02 +0000

Content-Type:

TEXT/PLAIN

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TEXT/PLAIN (93 lines)

Hello,

Right, I think we understand the problem here.  And it's happening because
of how we designed the Analysis part of the data model.

So in each window for each dimension we allow more than one region
(AxisRegion, in data model parlance).  Each of these regions is supposed
to be (r0, r1) for some floating point numbers r0 and r1 (so the region is
defined to be those r such that r0 <= r < r1).  This works exactly as you
would want for normal (H, C, ...) axes.

This does not work so well for pseudo (or "sampled") axes.  The problem is
that here our region is not continuous, but a bunch of planes.  And
indeed, if you wanted to model it, you might say that the region instead
of being (r0, r1) for two floats, is (p1, p2, p3, ...) where p1 < p2 < ...
are integers specifying the planes.  Alternatively (depending on how you
view these things), you could model it as ((r0, r1), (s0, s1), (t0, t1),
...), where these are all integers and r1 < s0, s1 < t0, etc., and the
region are x such that r0 <= x < r1 or s0 <= x < s1, etc.  So the first
method lists the planes explicitly and the second method lists contiguous
regions.

We tried to shoehorn the second possibility into our existing model.
This allows non-contiguous sets of planes to be displayed.  So (r0, r1)
would be the first region, (s0, s1) the second etc.  (Since the existing
model uses floats, not ints, this means we just have to be careful with
rounding errors, so plane 10 is 10.0, but that's not too difficult to
manage.)

But by using the multiple regions to specify non-contiguous regions we
rather shot ourselves from at the same time being able to do strips in the
same way that we do strips for ordinary orthogonal regions.  So normally
with strips we use the multiple regions so that strip 1 can have a
separate z region from strip 2, etc.  With pseudo data we precluded that
(but didn't put all the correct checks in elsewhere) so that we could use
multiple regions for non-contiguous sets of planes.

The errors you are getting are precisely because of this issue.
Basically, the strip functionality is broken for pseudo3D data.

Here is the proper solution (which won't happen that quickly!).  We should
probably subclass AxisRegion into two types: FloatAxisRegion (or some
better name which I can't think of right now), which has (r0, r1) as now.
And SampledAxisRegion which has the region defined by a list of planes.
This will probably cause some grief to put in.

One thing we could do right now is to disallow non-contiguous regions (and
as it happens, there's another bug which means that in fact the
non-contiguous region option is not working right now in any case). And
then we can use the multiple regions for the strips again.  Does that make
sense as the thing to do?  That would be a relatively painless fix (I
think!).

Wayne

On Tue, 29 Jan 2008, Patrick van der Wel wrote:

> I am still running into some issues regarding the pseudo-3D datafile
> that I loaded earlier (see the trace below, that I get when I add
> another slice to the window showing the pseudo-3D data). I suspect this
> is still due to the dataset where I modified the number of planes after
> the fact. Is there a way to fix this, or should I just forget about
> recovering the picked peaks and assignments?
>
> Patrick
>
> Exception in Tkinter callback
> Traceback (most recent call last):
> File "/usr/lib/python2.5/lib-tk/Tkinter.py", line 1403, in __call__
> return self.func(*args)
> File
> "~/research/software/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/WindowPopup.py",
> line 3579, in motion
> self.showMotion(x, y, canvas)
> File
> "~/research/software/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/WindowPopup.py",
> line 3563, in showMotion
> self.parent.drawCrosshairs(typeLocation, self)
> File
> "~/research/software/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/AnalysisPopup.py",
> line 320, in drawCrosshairs
> popup.drawCrosshairs(typeLocation, originatingWindowPopup)
> File
> "~/research/software/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/WindowPopup.py",
> line 3764, in drawCrosshairs
> drawCanvasCrosshairs(canvases[j][i], xs, ys)
> File
> "~/research/software/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/WindowPopup.py",
> line 3652, in drawCanvasCrosshairs
> axisRegion = axisPanel.axisRegions[col]
> IndexError: tuple index out of range
>

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