Hello,
Tim says:
Should be fixed now, but could do with a real-world test. This function
had not been updated for solid state experiments, but should be OK now.
Also, I have added a comment about new synthetic peak lists in the details
field.
Both changes in the v2.2 updates (only).
Wayne
On Sat, 3 Sep 2011, Paul Schanda wrote:
> Hi there,
>
> I am trying to create a peak list from a structure for a CC correlation experiment (solid-state, PDSD; experiment type "through-space, CC) with the "Predict from Structure" feature in "Peak Lists".
> The prediction successfully runs through "Finding close atoms amongst...", but then stalls at "Making synthetic peaks", where it gets stuck at 0%.
>
> Here is the traceback:
>
> Exception in Tkinter callback
> Traceback (most recent call last):
> File "/Users/paul/programmdownloads/ccpnmr/python2.6/lib/python2.6/lib-tk/Tkinter.py", line 1410, in __call__
> return self.func(*args)
> File "/Users/paul/programmdownloads/ccpnmr/ccpnmr2.1/python/ccpnmr/analysis/popups/EditPeakLists.py", line 1066, in synthesiseFromStruct
> shiftList=self.strucShiftList)
> File "/Users/paul/programmdownloads/ccpnmr/ccpnmr2.1/python/ccpnmr/analysis/core/PeakBasic.py", line 3420, in structurePredictNoePeakList
> hDim1 = hDataDims[i]
> IndexError: list index out of range
>
>
> Any idea what goes wrong? Is this feature implemented for C-C, or only for NOESY-type H-H distances?
> I tried analysis 2.1.5, as well as the leading edge version 2.2.1. I tried initially for glycerol labeling, but the same problem appears also for uni13C15N.
>
> By the way, I think it could be nice if the parameter that are used for the creation of a synthetic peak list were automatically saved with the peak list, e.g. in the comments field.
>
> Thanks
>
> Paul
>
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