Thanks Tim. I can certainly can wait till the new release. I also found
that distance averaging is calculated by getAtomSetsDistance in
StructureBasic.py, so if I simply remove "n" from
return (noeSum/n) ** (-1/6.0)
I get the sum value that I need.
Igor
Tim Stevens wrote:
>> I vaguely remember that there was some discussion on calculation of the
>> distances from the structure for pseudo atoms, but I don't remember the
>> result of it. So my question is probably a repetition of a previous one.
>> Currently in the constraint table the Structure Value is reported as an
>> -1/6 average over all hydrogens in a constraint. This makes it
>> incompatible with Aria1.2/CNS report that uses -1/6 sum as a distance
>> value, resulting in restraints reported as violated by Analysis but not
>> by Aria. Would it be possible to introduce an option for using sum or
>> average as a distance value? I think both options would be useful.
>
> To clarify, even though the structural value in the table is an NOE
> average, the violation analysis uses an NOE sum. So hopefully you can get
> consistent information from the Analysis violations.
>
> I will add in the option to switch calculation types for the structural
> value, but for technical reasons it will have to wait until the next
> release...
>
> T.
>
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Dr. Igor Barsukov
Biological NMR Centre,
University of Leicester
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