Dear all,
I found something strange in format converter for exporting peak lists. I exported with success 2 peak lists of intramolecular NOEs for a ligand and a protein.
I then tried to export the peak list of the corresponding intermolecular NOEs and it does not work out.
It returns me the error : invalid chain list (has to be the same chain system). I tried to export it in many different formats it does not work out.
Is it really impossible to export intermolecular peaks ? Is it a bug ? I searched all day long I could not find anything about this.
Thank you in advance for any helpful answer.
Many greetings,
Felix Torres
PhD student in BioNMR, ETH Zurich
PS: below the complete error message...
#########################################
# FormatConverter: executing writePeaks #
#########################################
Warning: No resonanceSet for <ccp.nmr.Nmr.Resonance ['defaultProject', 417]> with name Unknown - ignored
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: no namingSystem found for 'A.1.H*', trying IUPAC.
Warning: no chemAtomSetSysName found for A.1.H* ... using CCPN name.
Warning: no namingSystem found for 'A.1.H*', trying IUPAC.
Warning: no H4 chemAtomSysName found... using CCPN name.
Warning: no namingSystem found for 'A.1.H*', trying IUPAC.
Warning: no H5 chemAtomSysName found... using CCPN name.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: no namingSystem found for 'A.1.H'*', trying IUPAC.
Warning: no chemAtomSetSysName found for A.1.H'* ... using CCPN name.
Warning: no namingSystem found for 'A.1.H'*', trying IUPAC.
Warning: no H8 chemAtomSysName found... using CCPN name.
Warning: no namingSystem found for 'A.1.H'*', trying IUPAC.
Warning: no H9 chemAtomSysName found... using CCPN name.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Warning: No DIANA naming system available for resonance Unknown - trying to use default atom names.
Error: invalid chain list (has to be same molSystem)
Exception in Tkinter callback
Traceback (most recent call last):
File "/usr/local/ccpnmr/python2.7/lib/python2.7/lib-tk/Tkinter.py", line 1532, in __call__
return self.func(*args)
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/gui/ImportExportFormatPopup.py", line 565, in <lambda>
self.exportButton[component] = Tkinter.Button(master, text = "Export %s file." % component, command = lambda comp = component: self.importExportFile(comp))
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/gui/ImportExportFormatPopup.py", line 801, in importExportFile
returnValue = rwFunc(*addArgs,**addKeywds)
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/converters/DataFormat.py", line 2664, in writePeaks
self.setPeakFilePeaks()
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/converters/DataFormat.py", line 9247, in setPeakFilePeaks
self.setPeakFilePeakDimInfo()
File "/usr/local/ccpnmr/ccpnmr2.4/python/ccpnmr/format/converters/SparkyFormat.py", line 727, in setPeakFilePeakDimInfo
seqCode = self.getExportSeqCode(self.chainDict[chain][1],chain.findFirstResidue(seqId = seqId))
KeyError: <ccp.molecule.MolSystem.Chain ['MS2', 'A']>
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