Re: r2531 - /branches/nan_catch_test/generic_fns/pdb.py -- August 09, 2006 - 16:47

> Author: macraild
> Date: Wed Aug  9 13:24:57 2006
> New Revision: 2531
>
> URL: http://svn.gna.org/viewcvs/relax?rev=2531&view=rev
> Log:
> Modification of proposed fix to bug #6503
>
> Based on discussion on relax-devel at gna dot org:
> https://mail.gna.org/public/relax-devel/2006-08/msg00033.html
>
> This modification does not raise RelaxError if the amide bond length
> is 0, but rather sets the bond vector to None
>
> Modified:
>     branches/nan_catch_test/generic_fns/pdb.py
>
> Modified: branches/nan_catch_test/generic_fns/pdb.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/nan_catch_test/generic_fns/pdb.py?rev=2531&r1=2530&r2=2531&view=diff
> ==============================================================================
> --- branches/nan_catch_test/generic_fns/pdb.py (original)
> +++ branches/nan_catch_test/generic_fns/pdb.py Wed Aug  9 13:24:57 2006
> @@ -268,10 +268,13 @@
>
>                      # Test for zero length.
>                      if norm_factor == 0.0:
> -                        raise RelaxError, "The XH bond vector for residue " + 
> `self.relax.data.res[self.run][j].num` + " is of zero length."
> +                        if self.print_flag:
> +                            print "The XH bond vector for residue " + 
> `self.relax.data.res[self.run][j].num` + " is of zero length."
> +                        self.relax.data.res[self.run][j].xh_vect.append(None)
>
>                      # Calculate the normalised vector.
> -                    self.relax.data.res[self.run][j].xh_vect.append(vector / 
> norm_factor)
> +                    else:
> +                        
> self.relax.data.res[self.run][j].xh_vect.append(vector / norm_factor)
>
>          # Print out.
>          if self.print_flag:
>
>
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That change works well.  Do you think that the warning should only
occur when the print_flag is set or would it be better to print the
warning in all situations?  Although I can't check at the moment, the
code in 'specific_fns/model_free.py' in the function minimise may need
to be modified to handle a unit vector set to None.

Edward