Hi Wayne,
I modified the file as you suggest. I get the following error message
when I try to make chain from template (in Edit Molecular Systems
Popup).
Thanks,
Justin
Exception in Tkinter callback
Traceback (most recent call last):
File "/sw/lib/python2.4/lib-tk/Tkinter.py", line 1345, in __call__
return self.func(*args)
File "/Volumes/pardi-home/douglas/Documents/Programs/software/analysis/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/EditMolSystemsPopup.py",
line 276, in makeChain
makeChain(self.molSystem,self.molecule,code=code)
File "/home/douglas/Documents/Programs/software/analysis/ccpnmr/temporaryReleaseDir/ccpnmr/ccpnmr1.0/python/ccp/util/Molecule.py",
line 476, in makeChain
File "/home/douglas/Documents/Programs/software/analysis/ccpnmr/temporaryReleaseDir/ccpnmr/ccpnmr1.0/python/ccp/api/molecule/MolSystem.py",
line 2325, in __init__
File "/Volumes/pardi-home/douglas/Documents/Programs/software/analysis/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/Analysis.py",
line 1002, in initMolSystemChain
residueMapping = MoleculeBasic.getResidueMapping(residue,
aromaticsEquivalent=aromaticEquivalent)
File "/Volumes/pardi-home/douglas/Documents/Programs/software/analysis/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/MoleculeBasic.py",
line 1476, in getResidueMapping
makeResidueAtomSets(residue, aromaticsEquivalent=aromaticsEquivalent)
File "/Volumes/pardi-home/douglas/Documents/Programs/software/analysis/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/MoleculeBasic.py",
line 1711, in makeResidueAtomSets
makeAtomSet(name,(atom,),None,'simple')
File "/Volumes/pardi-home/douglas/Documents/Programs/software/analysis/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/MoleculeBasic.py",
line 1436, in makeAtomSet
makeAtomSetMapping(residueMapping,guiName,(atomSet,),chemAtomSet,mappingType)
File "/Volumes/pardi-home/douglas/Documents/Programs/software/analysis/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/MoleculeBasic.py",
line 1496, in makeAtomSetMapping
chemAtomSet=chemAtomSet,elementSymbol=elementSymbol)
File "/home/douglas/Documents/Programs/software/analysis/ccpnmr/temporaryReleaseDir/ccpnmr/ccpnmr1.0/python/ccpnmr/api/Analysis.py",
line 23991, in newAtomSetMapping
File "/home/douglas/Documents/Programs/software/analysis/ccpnmr/temporaryReleaseDir/ccpnmr/ccpnmr1.0/python/ccpnmr/api/Analysis.py",
line 8359, in __init__
ApiError: ccpnmr.Analysis.AtomSetMapping.__init__:New key is not
unique:('Hhn4',)
|