Hi,
We are having some issues with the SHift Match Distance
constraints popup.
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
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