Unfortunately the problem does not seem to be entirely resolved.
I updated to the last version of Analysis 2.2.1 today (installing the PeakBasic.py), but the feature does not work yet.
Here is the traceback:
Exception in Tkinter callback
Traceback (most recent call last):
File "/Users/paul/programmdownloads/ccpn2.2/ccpnmr/python2.6/lib/python2.6/lib-tk/Tkinter.py", line 1410, in __call__
return self.func(*args)
File "/Users/paul/programmdownloads/ccpn2.2/ccpnmr/ccpnmr2.2/python/ccpnmr/analysis/popups/EditPeakLists.py", line 1092, in synthesiseFromStruct
shiftList=self.strucShiftList)
File "/Users/paul/programmdownloads/ccpn2.2/ccpnmr/ccpnmr2.2/python/ccpnmr/analysis/core/PeakBasic.py", line 3511, in structurePredictNoePeakList
if shift1 is shift2:
IndexError: list index out of range
Suggestions?
thanks.
Paul
On 03.09.2011 at 19:02 Wayne Boucher wrote:
> 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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