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Hello Andrew--
>
> I am using the eginput/gb1_rdc/refine.py script, and I am noticing a
> discrepancy in the NOE violation threshold that I set and the threshold
> listed in the .viols file created by the script. Specifically, I set
> the violation threshold to .15 A, while all of the .viols files list an
> noe threshold of of 0.5 A (which is the default value).
To get this to do what you want, you need to set the threshold for each
noe term individually. The noe setup is thus changed to:
>
> noe=PotList('noe')
> potList.append(noe)
> from noePotTools import create_NOEPot
> for (name,scale,file) in [('all',1,"D_R.rst"),
> #add entries for additional tables
> ]:
> pot = create_NOEPot(name,file)
> # pot.setPotType("soft") - if you think there may be bad NOEs
> pot.setScale(scale)
> potList['noe'].setThreshold( 0.15 )
> noe.append(pot)
> rampedParams.append( MultRamp(5,40, "noe.setScale( VALUE )") )
hope this helps--
Charles
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