Hello,
In the past I have also had some trouble with the export of
nmrDraw/nmrPipe style peak tables for use in nlinLS. This has resulted
in me not even bothering to try this, but instead having to manually add
the assignments to the peak table generated by nmrDraw itself. Not the
most efficient way, clearly.
In any case, I was trying to check this again just now and ran into the
problem that upon trying to export a peak table something goes quite
wrong: CCPNMR Analysis completely freezes up, and python is using 99% of
system resources. The messages on the command line are as follows:
#########################################
# FormatConverter: executing writePeaks #
#########################################
Warning: No resonanceSet for <ccp.nmr.Nmr.Resonance ['newproj', 35]>
with name Unknown - ignored
Warning: No resonanceSet for <ccp.nmr.Nmr.Resonance ['newproj', 34]>
with name Unknown - ignored
Warning: No resonanceSet for <ccp.nmr.Nmr.Resonance ['newproj', 60]>
with name Unknown - ignored
-------------------------
Subsequently, after I tried to kill off one of the new blank windows
that Analysis had generated (but was stuck), I got the following warning:
Exception in thread Thread-1:
Traceback (most recent call last):
File "/usr/lib/python2.5/threading.py", line 460, in __bootstrap
self.run()
File
"~/research/software/ccpnmr/temporaryReleaseDir/ccpnmr/ccpnmr1.0/python/ccpnmr/format/gui/ImportExportFormatPopup.py",
line 91, in run
File
"~/research/software/ccpnmr/ccpnmr1.0/python/ccpnmr/format/converters/DataFormat.py",
line 2241, in writePeaks
self.getChainMapping(resetMapping = self.resetMapping)
File
"~/research/software/ccpnmr/ccpnmr1.0/python/ccpnmr/format/converters/DataFormat.py",
line 8000, in getChainMapping
mappingChainDict = interaction.chainDict
File
"~/research/software/ccpnmr/temporaryReleaseDir/ccpnmr/ccpnmr1.0/python/memops/gui/BasePopup.py",
line 393, in __getattr__
AttributeError: ChainExportPopup instance has no attribute 'chainDict'
Note that this project has various chains, which could be part of the
problem. I am not sure if the nmrDraw peaklist export knows how to deal
with that? Of course, the last error message could be more related to me
killing the window than have anything to do with the freezing itself.
So this specific issue is perhaps not directly related to the ongoing
discussion, but I do want to comment that it would be very nice if we
could 'easily' use the Analysis generated peaklists to do the nlinLS
analysis.
Patrick
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