Re: r12830 - /1.3/sample_scripts/model_free/final_data_extraction.py -- May 31, 2011 - 09:43

Hi,

I would instead use the RelaxWarning system, rather than the
RelaxErrors.  This would allow the script to continue operation and is
easy enough to use.  For example in relax:

warn(RelaxWarning("The spin '%s' is already numbered.  Set the force
flag to renumber." % id))

This would improve the output for the user to understand the problems,
well as long as the message is informative enough.

Regards,

Edward


On 31 May 2011 01:50, Michael Bieri <michael.bieri@xxxxxxxxxxxxx> wrote:
> Hi Edward
>
> Would you make more changes? I know you first wanted to use the relax error.
> But I decided not to use it as this would break the execution of the script.
>
> Cheers
> Michael
>
>
> Am 30.05.2011 23:40, schrieb Edward d'Auvergne:
> > Hi,
> >
> > Once all the changes are complete, it might be worth mentioning this
> > on the relax-users mailing list with a link to the file (via
> > http://svn.gna.org/viewcvs/relax/).
> >
> > Regards,
> >
> > Edward
> >
> >
> >
> > On 30 May 2011 04:38,<michael.bieri@xxxxxxxxxxxxx>  wrote:
> > > Author: michaelbieri
> > > Date: Mon May 30 04:38:17 2011
> > > New Revision: 12830
> > >
> > > URL: http://svn.gna.org/viewcvs/relax?rev=12830&view=rev
> > > Log:
> > > If no diffusion tensor is present, creation of diffusion pdb will be
> > > skipped.
> > >
> > > Modified:
> > >    1.3/sample_scripts/model_free/final_data_extraction.py
> > >
> > > Modified: 1.3/sample_scripts/model_free/final_data_extraction.py
> > > URL:
> > > http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/model_free/final_data_extraction.py?rev=12830&r1=12829&r2=12830&view=diff
> > >
> > > ==============================================================================
> > > --- 1.3/sample_scripts/model_free/final_data_extraction.py (original)
> > > +++ 1.3/sample_scripts/model_free/final_data_extraction.py Mon May 30
> > > 04:38:17 2011
> > > @@ -15,6 +15,7 @@
> > >  # relax module imports.
> > >  from generic_fns.mol_res_spin import spin_loop
> > >  from generic_fns import pipes
> > > +from relax_errors import RelaxError
> > >
> > >
> > >
> > > @@ -131,16 +132,6 @@
> > >  grace.write(x_data_type='spin', y_data_type='csa', file='csa.agr',
> > > force=True)
> > >  grace.write(x_data_type='te', y_data_type='s2', file='s2-te.agr',
> > > force=True)
> > >
> > >
> > > -##################################################################################################
> > > -
> > > -#Create Diffusion Tensor
> > > -
> > > -# Display the diffusion tensor.
> > > -diffusion_tensor.display()
> > > -
> > > -# Create the tensor PDB file.
> > > -tensor_file = 'tensor.pdb'
> > > -structure.create_diff_tensor_pdb(file=tensor_file, force=True)
> > >
> > >
> > >  
> > > ##################################################################################################
> > >
> > > @@ -244,6 +235,24 @@
> > >  file.close()
> > >
> > >
> > >
> > > +##################################################################################################
> > > +
> > > +#Create Diffusion Tensor
> > > +
> > > +# Try to read the diffusion tensor.
> > > +try:
> > > +    # Display the diffusion tensor.
> > > +    diffusion_tensor.display()
> > > +
> > > +    # Create the tensor PDB file.
> > > +    tensor_file = 'tensor.pdb'
> > > +    structure.create_diff_tensor_pdb(file=tensor_file, force=True)
> > > +
> > > +# No diffusion in model (local tm model)
> > > +except:
> > > +    print "No diffusion tensor found."
> > > +
> > > +
> > >
> > >
> > >  
> > > ##################################################################################################
> > >
> > >
> > >
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