[Xplor-nih] ambiguous distance restraint violations

[Jakob Toudahl Nielsen]

Hi Mark,

It worked for me after changing to lines having "OR" as the first word  
on the newline, i.e. your second example should work.

Best regards,

Jakob


Citat af Mark Girvin <girvin at icar.bioc.aecom.yu.edu>:

> Hi Charles, could you clarify with a python interface-safe example?
>
> i.e. do you mean:
> assign  (resid 14 and name    O) (resid 2 and name   HN) 1.00 1.00 1.00
> OR
> (resid 15 and name   HN) (resid 2 and name    O)
> OR
> ... etc
>
> or is it ok to have fields after the OR, as long as it begins a newline
> "OR (resid 15 and name   HN) (resid 2 and name    O) "
>
> Thanks,   - mark
>
>
>
> On Mon, Dec 10, 2007 at 12:27:56PM -0500, Charles at Schwieters.org wrote:
>> -----BEGIN PGP SIGNED MESSAGE-----
>> Hash: SHA1
>>
>>
>> Hello Jakob--
>>
>> > I am testing a refinement protocol using ambiguous distance restraints
>> > editing the "~/eginput/gb1_rdc/refine.py" xplor-nih python script
>> > template.
>> > Most of my ambigous distance restraints contain the OR syntax (here
>> > ambiguous hydrogen bonds):
>> > -------------------------------
>> > assign  (resid 14 and name    O) (resid 2 and name   HN) 1.00 1.00 1.00 OR
>> >   (resid 15 and name   HN) (resid 2 and name    O) OR
>> >   (resid 14 and name    O) (resid 3 and name   HN) OR
>> >   (resid 15 and name   HN) (resid 3 and name    O) OR
>>
>> Assuming your using version 2.18, I believe the Python potential
>> requires these ORs to be on new lines. If this is a significant
>> restriction, it should be straightforward to allow the syntax you're
>> using. Anyone have thoughts on this?
>>
>> best regards--
>> Charles
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