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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 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.5 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFFT/63PK2zrJwS/lYRAlIWAKCBtOcyHmL3CEwpnLGY459E/rjiFQCfVGq8 k73F8pygxM0XOzcIcSzUK7Q= =oFP4 -----END PGP SIGNATURE-----
