Re: r12830 - /1.3/sample_scripts/model_free/final_data_extraction.py -- May 31, 2011 - 01:50

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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> >
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