Wim,
My situation is this - I have data with two conformations (likely
disulphide dihedral isomerisation) of my molecule present and would like
to load this into the data model from ANSIG. In future I understand that
this type of situation (including cis-trans proline etc.) will be handled
by ChainStates, but that this isn't fully implemented yet. In the
meantime I would like to handle it with two chains (or should it be two
Molecules?).
In ANSIG I had the second conformation simply defined with 1000
added to the sequence ids. I thought to replicate this situation in
formatConverter my importing two ANSIG sequence files so one is chainid =
'' and the second (with +1000 numbering) is chainid 'A'. Then I loaded
all my ANSIG crosspeaks and tried linkResonances. I get:
Exception in Tkinter callback
Traceback (most recent call last):
File "/usr/lib64/python2.2/lib-tk/Tkinter.py", line 1316, in __call__
return apply(self.func, args)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/format/gui/FormatConverter.py",
line 774, in linkResonances
popup = multiDialog.LinkResonancesSetup(self,self.project,strucGen)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/format/general/MultiDialog.py",
line 409, in LinkResonancesSetup
linkRes = linkResonances(project,guiParent = guiParent,strucGen =
strucGen,**keywds)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/format/process/linkResonances.py",
line 331, in __init__
self.run(proj,**keywds)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/format/process/linkResonances.py",
line 593, in run
if not self.matchNamingSystems():
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/format/process/linkResonances.py",
line 1010, in matchNamingSystems
assigned += self.updateResonance(resName)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/format/process/linkResonances.py",
line 1221, in updateResonance
seqId = seqCode + offset
TypeError: cannot concatenate 'str' and 'int' objects
Not sure if this is due to the way I have set up the molecules or perhaps
due to some litter in the ANSIG crosspeak files where we have some
non-integer sequence ids for peaks from contaminant molecules etc.
Your advice would be appreciated.
Brian
--
Dr. Brian O. Smith ---------------------- B.Smith at bio.gla.ac.uk
Division of Biochemistry & Molecular Biology,
Institute Biomedical & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459 Fax: 0141 330 8640
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