Dear Matthias,
First the solution, then some comments.
To import assigned peaks from CYANA, with your test files:
- Open FormatConverter
- Go to M:Import:combined files:shifts and peaks:XEASY
- Set CYANA format on
- select peak file
- Select shift file
- Do *NOT* select a peak assignment file
- In advanced options:
- set 'Use existing Data Source' to the approriate spectrum
- leave 'Match existing Resonances' on
- Set 'Minimal Interactions
- Press the button to import
- You will be asked how to map peak list dimensions to experiment
dimensions. Leave as is. If that gives the wrong result try again and swap
the dimensions.
- When the program asks you if you want to run 'linkResonaces' say *no*.
You will now have an extra imported peak list, with assignments.
There will be no extra shift lists.
To use structures to check unassigned NOEs:
- Go to M:Experiment{Experiments}
- Double click the 'Mol Systems' column, and set the structure you want to
On.
- Now you will get a structure set when you go into the assignment
dialogue
- Note that you only get distances showing when one of the peak dimensions
is assigned.
Normally I think this is set automatically. I do not know why you need to
do it manually in this case.
========================================
Some comments:
Reading the .assign file gives you an error, something about 'invalid
literal for int() 'Corresponding'. Basically the .assign files you have
are totally wrong for the XEASY .assign file reader in FormatConverter.
Anyway CYANA keeps the assignments in the peaks file, so you do not need
them.
Apparently, linkResonances ot its equivalent is done automatically when
reading CYANA peak files.
As you see, you can get the right result once you know the sequence of
steps to use. Finding the right steps can sometimes be difficult, as in
this case. FormatConverter was written to cover a *lot* of formats with a
generic approach and a minimum of special-case coding for each, and it
does its job. We are working on a replacement for FormatConverter,
FormatExchange, that will use the tested file parsers of FormatConverter,
but add an interface that is smoother, does more for you, and is easier to
get to grips with. It is a lot of work to write, though, so it will be
quite some time before it covers all the formats tha FOrmatConverter does.
Yours,
Rasmus
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Dr. Rasmus H. Fogh Email: [log in to unmask]
Dept. of Biochemistry, University of Cambridge,
80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
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