Hi Simon,
> trying to export a constraint list in CNS format I get an error popup, no
> file is output and I have the following traceback:
> ...
> 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.
Try again, but select the 'Reset chain mapping' button (you can get at
that by clicking 'Additional options'). It looks like the old mapping to
the MS1 molecular system is still stored - this way you can reset it.
> while we're about it, if I try to clean things up and delete the now
> obsolete MS1 chain B I get:
>
> ...
> ApiError: Atom ['MS1', 'B', 86, 'HB2'] cannot be deleted while it has links
> to fixedAtomSets
This is because you still have a set of constraint lists (or at least
'FixedResonance's that used to belong to them) that are linked to atoms in
the MS1 molSystem - you'll have to delete those. If you start your project
in the FormatConverter, go to Other->General Editor (this will take a
while to set up).
Under the Links: header there should be an entry called
'nmrConstraintHeads' - click on that and you should be able to select the
NmrConstraintHead to delete. I assume the one to delete has the lowest
'serial' number, but best to check first if it's not one that you are
still actually using!
In any case, make a backup first!
Wim
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