Re: The use of a pdb with the sphere diffusion tensor -- January 10, 2008 - 22:18

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