Hi,
This may have surfaced before - in which case I appologise. I see
that when you Calculate Violations in the Constraints dialogue then the
maths goes haywire if there is a 0 distance amongst the possibilities.
Of course 0 distance should not arise unless you have picked a diagonal
peak and failed to exclude it, but because of the non-stereospecifically
assigned prochirals (1Hba <-> 1Hbb is counted as 0 distance etc.) it crops
up all over. I guess you need to catch these cases in
ConstraintBasic.getStructureViolations
I guess the question is why doesn't
noe += dist ** -6.0
complain? It does in an interactive python shell - are you burying the
exception?
Brian
--
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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