> 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
This hopefully won't be an issue in the next update where I try to resolve
the prochirals (closest to the target distance).
Also distances between prochirals will no longer be zero. Although the
atoms might be ambiguous the distance between them isn't...
> 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?
No. The zeros simply don't get into the distance list.
T.
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
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