[Xplor-nih] access to instantiated PotList from python

[Charles at Schwieters.org]

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H Evgeny--

> 
> I have a plain xplor type script which I am trying to extend using the
> python interface by "cpython" statement

ok.

> 
> the statement calls another python function that generates a list of noe
> restraints (specific to particular secondary structure within a set of
> residues)
> 
> is there a way to "insert" restraints generated in such a way into the
> calculation initiated by "old style" xplor?

yes. append your Python potential terms to the potList in
xplor.simulation. i.e.
xplor.simulation.potList().append( term )

then, enable the XPLOR SCRIpting energy flag:

  flags exclude * include SCRIpting ... end

The Python terms should then be called. A similar mechanism can be used
with the TCL interface.

best regards--
Charles
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