[Xplor-nih] Discrepancy in refine.py threshold values

[Andrew Borgert]

Xplor users,

   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).

The noe potential is initialized with the following commands: 

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)
    noe.append(pot)
rampedParams.append( MultRamp(5,40, "noe.setScale( VALUE )") )


and later in the script, the noe threshold is set with the command:

potList['noe'].setThreshold( 0.15 )


However the .viols file reads:

  Violated NOE restraints in potential term: all ( threshold=0.5 )

 id       atoms in set i         atoms in set j        obs    calc      diff    
    dev
----------------------------------------------------------------------------------------



Is there a mistake in the way I set this up?

Thanks,
        Andrew