Re: r13900 - /branches/xyz/generic_fns/structure/main.py -- July 27, 2011 - 12:12

Hi Edward,

ok, I will have a look. I think the problem is that the  
return_residue function does not work properly. I hope the 1.3 line  
has already solved this problem.

Best,
Han


On Jul 27, 2011, at 12:04 PM, Edward d'Auvergne wrote:

> Hi Han,
>
> I think you'll need to merge the 1.3 line changes into your branch to
> root out this problem.  That will simplify the amount of changed code
> to search for the problem.  If you don't know how to do this, see
> section 9.5 of the relax manual for details
> (http://www.nmr-relax.com/manual/1.3/9_5_Branches.html).  Note that
> svnmerge for the xyz branch has already been initialised.
>
> Regards,
>
> Edward
>
>
> On 27 July 2011 11:52, Edward d'Auvergne <edward@xxxxxxxxxxxxx> wrote:
> > Hi,
> >
> > This seems quite strange.  When running the test suite, the system
> > tests have 11 failures and 44 errors.  There appears to be a problem
> > whereby all spins are being put into the first residue.  I.e.  
> > multiple
> > residues are no longer supported.  This will require a bit of  
> > digging.
> >
> > Regards,
> >
> > Edward
> >
> >
> >
> > On 26 July 2011 18:57, Han Sun <hasu@xxxxxxxxxxxxxxxxx> wrote:
> > > Hi Edward,
> > > Now the test passes for reading the xyz file and loading the  
> > > spins. But
> > > there is a problem for loading the spins in the pdb file. The  
> > > reason is in
> > > the generic_fns/structure/main.py function load_spins. We added a  
> > > check to
> > > see whether the residue name exists or not. When not, it will add  
> > > one. And I
> > > found this rises the problem now for loading the spins of a pdb file
> > > properly. Do you have a idea how to solve it?
> > > Best,
> > > Han
> > > Begin forwarded message:
> > >
> > > From: hasu@xxxxxxxxxxxxxxxxx
> > > Date: July 26, 2011 6:47:49 PM GMT+02:00
> > > To: relax-commits@xxxxxxx
> > > Subject: r13900 - /branches/xyz/generic_fns/structure/main.py
> > > Reply-To: relax-devel@xxxxxxx
> > > Author: han87
> > > Date: Tue Jul 26 18:47:49 2011
> > > New Revision: 13900
> > > URL: http://svn.gna.org/viewcvs/relax?rev=13900&view=rev
> > > Log:
> > > Changing the code in the generic_fns/structure/main.py
> > > For printing out of modified spins, a test to check whether the  
> > > spin_name
> > > exists or not is added.
> > > Modified:
> > >     branches/xyz/generic_fns/structure/main.py
> > > Modified: branches/xyz/generic_fns/structure/main.py
> > > URL:
> > > http://svn.gna.org/viewcvs/relax/branches/xyz/generic_fns/ 
> > > structure/main.py?rev=13900&r1=13899&r2=13900&view=diff
> > > ==================================================================== 
> > > ==========
> > > --- branches/xyz/generic_fns/structure/main.py (original)
> > > +++ branches/xyz/generic_fns/structure/main.py Tue Jul 26  
> > > 18:47:49 2011
> > > @@ -602,7 +602,10 @@
> > >          # Print out of modified spins.
> > >          if verbosity:
> > > -            print(("Extracted " + str(spin.num) + "-" + str 
> > > (attached_name)
> > > + " vectors for " + repr(id) + '.'))
> > > +            if spin.name:
> > > +                print(("Extracted " + spin.name + "-" + str 
> > > (attached_name)
> > > + " vectors for " + repr(id) + '.'))
> > > +            else:
> > > +                print(("Extracted " + str(spin.num) + "-" +
> > > str(attached_name) + " vectors for " + repr(id) + '.'))
> > >      # Right, catch the problem of missing vectors to prevent  
> > > massive user
> > > confusion!
> > >      if no_vectors:
> > >
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