All fixed and patched.
The diagonal exclusion now uses the min/default tolerances. The max
tolerance value is currently not employed.
The NOE peak match tolerences are now remembered per dataDim,
independently of the assignment tolerances.
The constraint generation popups now respond to residue number changes,
although I have yet to put in updating notifiers for the constraint
list items themselves (everything refreshes on reload though).
T.
> 1. Logic of Min & Max PPM tolerances
>
> If my understanding of python dictionaries is correct, then in
> ConstraintBasic.py: def makeAmbigDistConstraints the diagonal filter is
> too harsh because the tolerances dictionary is set up
>
> tolDict[dataDim] = (minT,maxT,multi)
>
> and then used
>
> if (delta <= tolDict[pd1.dataDim][1] ) or (delta <= tolDict[pd2.dataDim][1]):
>
> so that if the shift is two dims is within the Max tolerance for either
> dimension, the peak is considered diagonal. Should this not be
>
> if (delta <= tolDict[pd1.dataDim][0] ) or (delta <= tolDict[pd2.dataDim][0]):
>
> so that it's just if they're within the Min/default tolerances?
>
> 2. Memory of settings from invocation to invocation
>
> We see patchy memory of the settings to "Tolerances for shift matching".
> 1H Min/default tolerances do seem to be remembered, but for our 13C 3D
> NOESY the Min/default tolerance gets reset to 0.1 ppm at each reopening of
> the project. Also the Max PPM tolerrances for all 3 dimensions get set to
> the same value as the Min at each reopening of the project.
>
> 3. Updating w.r.t. changes in User sequence numbering
>
> We also noticed that when we changes the Start Seq for a chain, Shift
> Match Distance constraints did not catch up with the new numbering until
> the whole project was saved & restarted.
>
> --
> 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 5167/6459/3089 Fax: 0141 330 8640
>
-------------------------------------------------------------------------------
Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766022 (office)
80 Tennis Court Road +44 7816 338275 (mobile)
Old Addenbrooke's Site +44 1223 364613 (home)
Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
United Kingdom http://www.pantonia.co.uk
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