-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
--- Begin Message ---
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Hi Jurgen--
>
> How can I get the total number of dihedral angle restraints in xplor python
> interface?
> I tried:
>
> protocol.initDihedrals(file,useDefaults=0)
> cdih=XplorPot('CDIH')
> potList.append( cdih )
> restraintCount = restraints.count("assi")
> restraintCountInternal = cdih.numRestraints()
> print "Read ", restraintCountInternal, " out of ", restraintCount," CDIH
> restraints from file:", file
>
> Gives me:
> Read -1 out of 29 CDIH restraints from file: 1xxx_xplor_dihedral.tbl
>
That response (-1) represents ``not yet supported.'' The XplorPot terms
don't have support for this quite yet - the code for this is in
python/xplorPotTools.py in class PotData. Currently, # violations and
rmsd are returned, but not the total number of restraints. It may not be
that hard to add...
regards--
Charles
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.5 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/>
iD8DBQFFUMWnPK2zrJwS/lYRAlFSAJ9KNm74YI23SgNPQ1dkityVtMSYQwCdGhIk
I94loZWFlM+8u5iV2+mlpeM=
=UAqi
-----END PGP SIGNATURE-----
--- End Message ---
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.5 (GNU/Linux)
Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/>
iD8DBQFFUMbgPK2zrJwS/lYRAmQNAJ9Jmim5soo5ZNEXxTxTwkqGgFgauQCbB8ke
ZN/YjuPLhmBXeJY2/ulbdrI=
=rVo/
-----END PGP SIGNATURE-----
_______________________________________________
Xplor-nih mailing list
[email protected]
http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
