hello
trying to export a constraint list in CNS format I get an error popup, no
file is output and I have the following traceback:
Error: invalid chain list (has to be same molSystem)
Exception in thread Thread-11:
Traceback (most recent call last):
File "/usr/lib/python2.3/threading.py", line 436, in __bootstrap
self.run()
File
"/home/simon/ccpnmr/ccpnmr1.0/python/ccpnmr/format/gui/ImportExportFormatPopup.py",
line 90, in run
self.returnValue = self.__target(*self.__args, **self.__kwargs)
File
"/home/simon/ccpnmr/ccpnmr1.0/python/ccpnmr/format/converters/DataFormat.py",
line 2499, in writeDistanceConstraints
return self.writeConstraints(*args, **keywds)
File
"/home/simon/ccpnmr/ccpnmr1.0/python/ccpnmr/format/converters/DataFormat.py",
line 2622, in writeConstraints
self.setConstraintFileConstraints()
File
"/home/simon/ccpnmr/ccpnmr1.0/python/ccpnmr/format/converters/DataFormat.py",
line 8390, in setDistanceConstraintFileConstraints
self.setGenericConstraintFileConstraints()
File
"/home/simon/ccpnmr/ccpnmr1.0/python/ccpnmr/format/converters/DataFormat.py",
line 8675, in setGenericConstraintFileConstraints
chainCode = self.chainDict[atomOrSetId[0]][0]
KeyError: <ccp.MolSystem.Chain ['MS1', 'B']>
the constaints being exported belong to MS3 chain B but there is no way to
specify that in the export window.
while we're about it, if I try to clean things up and delete the now
obsolete MS1 chain B I get:
Exception in Tkinter callback
Traceback (most recent call last):
File "/usr/lib/python2.3/lib-tk/Tkinter.py", line 1345, in __call__
return self.func(*args)
File
"/home/simon/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/EditMolSystemsPopup.py",
line 236, in deleteChain
self.chain.delete()
File "/home/simon/ccpnmr/ccpnmr1.0/python/memops/api/Implementation.py",
line 277, in delete
obj._preDelete(objsToBeDeleted, objsToBeChecked, linkCounter,
storagesToCheck)
File "/home/simon/ccpnmr/ccpnmr1.0/python/ccp/api/MolSystem.py", line
1991, in _preDelete
raise ApiError(
ApiError: Atom ['MS1', 'B', 86, 'HB2'] cannot be deleted while it has links
to fixedAtomSets
And I'm pretty sure I deleted/transferred all assignments that used to
belong to MS1 chain B.
thanks,
simon
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