Actually, the test you proposed:
=============
# Unselect unresolved residues.
if not UNRES:
unselect.read(name, file=UNRES)
=============
should not include not. The statement needed is that if the UNRES
file exists, use it to deselect the residues. It currently say that
if the UNRES file does not exist, use it to deselect the residues.
Sorry, I should have seen that one.
Regards,
Edward
On Jan 10, 2008 10:17 PM, Sebastien Morin <sebastien.morin.1@xxxxxxxxx> wrote:
I tried the line a you proposed :
UNRES = None
and it yields an error.
relax> unselect.read(run='tm0', file=None, dir=None, change_all=0,
column=0)
RelaxError: The file name argument None must be a string.
However,
UNRES = 'None'
does not yield this error and the script proceeds...
Am I right ?
Séb :)
Edward d'Auvergne wrote:
On Jan 10, 2008 9:59 PM, Sebastien Morin <sebastien.morin.1@xxxxxxxxx>
wrote:
Thanks Ed !
Another similar would maybe ease life of users without PDB or with small
proteins... We could add the possibility of not having any file for
unresolved residues...
The lines :
=============
# The file containing the list of unresolved residues to exclude from the
analysis.
UNRES = 'unresolved'
=============
could become :
=============
# The file containing the list of unresolved residues to exclude from the
analysis (set this to None if no residue is to be excluded).
UNRES = 'None'
=============
This should be:
UNRES = None
rather than a string. The user will instantly see the problem if
'None' is supplied as a string. But this is a good idea, so feel free
to make the changes. Don't forget to port the changes to the 1.3 line
using 'svn merge'.
Regards,
Edward
--
Sebastien Morin
Etudiant au PhD en biochimie
Laboratoire de resonance magnetique nucleaire
Dr Stephane Gagne
CREFSIP (Universite Laval, Quebec, CANADA)
1-418-656-2131 #4530
Re: The use of a pdb with the sphere diffusion tensor