Re: r26170 - /trunk/specific_analyses/relax_disp/api.py -- October 06, 2014 - 17:19

Hi Troels,

In the commit message, you should mention which functions/methods you
modified.  Here for example the model_loop() method.  This is for
following the evolution of this method - being able to search the
commit messages for model_loop to find all changes to this method is a
very important tool for long-term source code development.

Cheers,

Edward


On 6 October 2014 17:07,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Mon Oct  6 17:07:57 2014
> New Revision: 26170
>
> URL: http://svn.gna.org/viewcvs/relax?rev=26170&view=rev
> Log:
> Initial try to fix unit test test_value_set_r1_rit().
>
> The problem is, that no spin-id can be generated, since the spins are 
> created manually,
>
> "
> File 
> "/sbinlab2/tlinnet/software/NMR-relax/relax_trunk/pipe_control/mol_res_spin.py",
>  line 1498, in generate_spin_id_unique
> if res and res.name != None and mol._res_name_count[res.name] > 1:
> AttributeError: 'MoleculeContainer' object has no attribute 
> '_res_name_count'
> "
>
> Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() 
> does not calculate chi2 value for clustered residues.
>
> Modified:
>     trunk/specific_analyses/relax_disp/api.py
>
> Modified: trunk/specific_analyses/relax_disp/api.py
> URL: 
> http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/api.py?rev=26170&r1=26169&r2=26170&view=diff
> ==============================================================================
> --- trunk/specific_analyses/relax_disp/api.py   (original)
> +++ trunk/specific_analyses/relax_disp/api.py   Mon Oct  6 17:07:57 2014
> @@ -851,20 +851,31 @@
>          """
>
>          # Loop over individual spins for the R2eff model.
> -        if cdp.model_type == MODEL_R2EFF:
> -            # The spin loop.
> -            for spin, spin_id in spin_loop(return_id=True):
> -                # Skip deselected spins
> -                if not spin.select:
> -                    continue
> -
> -                # Yield the spin ID as a list.
> -                yield [spin_id]
> -
> -         # The cluster loop.
> -        else:
> -            for spin_ids in loop_cluster(skip_desel=False):
> -                yield spin_ids
> +        if hasattr(cdp, 'model_type'):
> +            if cdp.model_type == MODEL_R2EFF:
> +                # The spin loop.
> +                for spin, spin_id in spin_loop(return_id=True):
> +                    # Skip deselected spins
> +                    if not spin.select:
> +                        continue
> +
> +                    # Yield the spin ID as a list.
> +                    yield [spin_id]
> +
> +             # The cluster loop.
> +            else:
> +                for spin_ids in loop_cluster(skip_desel=False):
> +                    yield spin_ids
> +
> +        # If no model is present, then set the values.
> +        # The spin loop.
> +        for spin, spin_id in spin_loop(return_id=True):
> +            # Skip deselected spins
> +            if not spin.select:
> +                continue
> +
> +            # Yield the spin ID as a list.
> +            yield [spin_id]
>
>
>      def model_statistics(self, model_info=None, spin_id=None, 
> global_stats=None):
>
>
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