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Hello Jinwon--
>
> I am using refine.py script under/eginput/gb1_rdc, but the script
> seems to read only part of NOE file.
> I have near 3000 NOEs in file, but refine_##.sa.stats file reported
> only 580 NOEs.
>
> How can I find out what is wrong?
> In the old xplor, we can get output during NOE reading process by
> verbose option.
> Is there similar function in XPLOR-NIH?
> and is there any restriction on file format? ( eg, using blank line,
> #, !.. etc..)
Please modify the noe setup portion of your script to as shown below
(working from the eginput/gb1_rdc/refine.py example). With these changes
the actual NOEs read will be displayed with the print analyze line in
the script output. There should be no additional restrictions on the NOE
table format, and errors or warnings should be given in the output
file. If you find different behavior, please let me know and I will fix
it.
best regards--
Charles
noe=PotList('noe')
potList.append(noe)
from noePotTools import create_NOEPot
for (name,scale,file) in [('all',1,"noe_sum_3.tbl"),
#add entries for additional tables
]:
pot = create_NOEPot(name,file)
pot.setShowAllRestraints(True)
# pot.setPotType("soft") - if you think there may be bad NOEs
pot.setScale(scale)
noe.append(pot)
from simulationTools import analyze
print analyze(pot)
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