Hi John--
> Looking through the refine.py file, I see there are weightings for different
> nuclei, which correspond to their associated gamma1*gamma2 values.
> If I understand you correctly, I can do something similar by simply splitting
> my
> data based on SNR? For example:
>
> rdcs = PotList('rdc')
> for (medium, expt, file, scale) in [('Phage', 'NH_1', 'RDC_High_SNR.tbl', 1),
> ('Phage', 'NH_2', 'RDC_Low_SNR.tbl', 0.1)]:
> rdc = create_RDCPot("%s_%s"%(medium,expt),file, media[medium])
> rdc.setScale(scale)
> .... etc
Correct.
>
> If I'd like per residue weighting, could I then create a tbl file each residue
> with scaling proportional to (1/uncertainty)? Something like:
>
> for Res, Unc in zipped(Residue_List, Uncertainty_List):
> rdc = create_RDCPot("%s_%s"%('Phage', 'NH_{0}'.format(Res)) Res + '.tbl',
> media['Phage']
> rdc.setScale((1/Unc))
Since the energy is proportional to rdc^2, you would usually use
1/uncertainty^2.
There is also the option of adding per-restraint weighting. It would
be quite easy for me, but time is short at the moment. Perhaps I could
get to this by the end of the calendar year. Even if we don't use it
by default, it could be a useful feature.
> I'd consult the references you attached, but sadly my institution does not
> access.
>
That doesn't make me happy. I've placed an unproofed version here:
https://nmr.cit.nih.gov/xplor-nih/methodsMolBiol.pdf
best regards--
Charles
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