Hello,
It looks like there is currently no way to remove a molecular system from
an experiment via the graphical interface.
Currently it seems that in the API you can remove molSystems from
experiments (and vice versa) even if there are assignments from peaks in
that experiment to atoms in that molSystem, but that will no longer be the
case in the forthcoming API. But it sounds like you have removed all
the assignments in any case.
From the Python prompt you can do the following:
>>> expt = top.nmrProject.findFirstExperiment(name=...)
>>> molSystem = top.project.findFirstMolSystem(code='MS1')
>>> expt.removeMolSystem(molSystem)
And that should do it. (Not sure if the graphical interface will be
updated until the next time you start up Analysis.)
Tim will tell you about the way renumbering is handled in the graphical
interface, which must happen by creating two chain fragments. But at the
Python prompt you could also do the following (if you've already only
created one chain fragment):
>>> molSystem = ... # similar to the above
>>> chain = molSystem.findFirstChain(code='A') # if the A chain
>>> residues = chain.sortedResidues()[23:] # if you want to renumber 23+
# but remember that 23 has seqId 23+1=24 so be careful
>>> for residue in residues:
... residue.seqCode = residue.seqCode + 2
...
>>>
And that should do that.
Wayne
On Thu, 26 Apr 2007, Ben Goult wrote:
> Hi
>
> I have just ran Copy Chain Assignments and transferred my assignments to a
> new chain, however I dont want to remove my old chain (yet). However, when I
> go to Edit Experiments then each spectra is linked to MS1 and MS2. I would
> like them to be only linked to MS2.
>
> How do I remove a Molecular System from an experiment?
>
> Also, a seperate question, if I copy chain assignments to a chain with a
> deletion, is there anyway to keep the numbering I had originally, i.e if i
> have a chain of 50residues and I delete 2 residues in the middle, is it
> possible to have the numbering of the residues after the deletion consistent
> with the numbering of the original chain (eg the last residue is still
> number 50 rather than 48)
>
> Cheers
>
> Ben
>
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