Hi,
I was messing about with Structure -> Shift Match Dist.
Constraints and then deleted the Constraint sets from my trial/failed
runs. Now when I try to rerun I get the following traceback and although
Constraint sets and Constraint lists are created they are empty.
Brian
BTW Structure -> Shift Match Dist. Constraints doesn't seem to take the
bonded heteronucleus shift into account in generating the constraints, at
least in the b16 version. I'll test the b17 version as soon as I can
resolve the problem above/below!
>>> 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/analysis/CalcAmbigDistConstraintsPopup.py",
line 708, in calculateConstraints
ignoreDiagonals=self.ignoreDiagonals,
intensityType=self.intensityType)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/ConstraintBasic.py",
line 466, in makeAmbigDistConstraints
fixedResonance0 = getFixedResonance(constraintHead,resonance0)
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/ConstraintBasic.py",
line 84, in getFixedResonance
fixedAtomSets.append( getFixedAtomSet(nmrConstraintHead,
atomSet.atoms) )
File
"/usr/local/ccpnmr/ccpnmr1.0/python/ccpnmr/analysis/ConstraintBasic.py",
line 55, in getFixedAtomSet
fixedAtomSet =
NmrConstraints.FixedAtomSet(nmrConstraintHead,atoms=atomSet.atoms,name=atomSet.name)
File "/usr/local/ccpnmr/ccpnmr1.0/python/ccp/api/NmrConstraints.py",
line 9966, in __init__
setattr(self, key, value)
File "/usr/local/ccpnmr/ccpnmr1.0/python/ccp/api/NmrConstraints.py",
line 10206, in setAtoms
junk = v.fixedAtomSets
File "/usr/local/ccpnmr/ccpnmr1.0/python/ccp/api/MolSystem.py", line
697, in getFixedAtomSets
os.load()
File "/usr/local/ccpnmr/ccpnmr1.0/python/memops/api/Implementation.py",
line 3877, in load
raise ApiError("Cannot load - %s data. no headObject for storage %s" %
(self.package,self.serial))
ApiError: Cannot load - ccp.NmrConstraints data. no headObject for storage
53
--
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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