Re: r22895 - /trunk/specific_analyses/relax_disp/sherekhan.py -- April 30, 2014 - 17:19

Hi Troels,

For safety, it would be good to count the amount of times in the
loop_time() loop and then fail with a RelaxError if the count is > 1.

Cheers,

Edward



On 30 April 2014 17:14,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Wed Apr 30 17:14:18 2014
> New Revision: 22895
>
> URL: http://svn.gna.org/viewcvs/relax?rev=22895&view=rev
> Log:
> Fix for correct looping over time points, when creating ShereKhan files.
>
> bug #21995: (https://gna.org/bugs/index.php?21995) Creating sherekhan input 
> files, with data for several fields and different time_T2
>
> Modified:
>     trunk/specific_analyses/relax_disp/sherekhan.py
>
> Modified: trunk/specific_analyses/relax_disp/sherekhan.py
> URL: 
> http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/sherekhan.py?rev=22895&r1=22894&r2=22895&view=diff
> ==============================================================================
> --- trunk/specific_analyses/relax_disp/sherekhan.py     (original)
> +++ trunk/specific_analyses/relax_disp/sherekhan.py     Wed Apr 30 17:14:18 
> 2014
> @@ -37,7 +37,7 @@
>  from lib.physical_constants import g1H, g15N
>  from pipe_control import pipes
>  from pipe_control.mol_res_spin import exists_mol_res_spin_data, 
> return_residue
> -from specific_analyses.relax_disp.data import loop_cluster, 
> loop_exp_frq_point_time, loop_offset_point, return_param_key_from_data, 
> spin_ids_to_containers
> +from specific_analyses.relax_disp.data import loop_cluster, loop_exp_frq, 
> loop_offset_point, loop_time, return_param_key_from_data, 
> spin_ids_to_containers
>
>
>  def sherekhan_input(spin_id=None, force=False, dir='ShereKhan'):
> @@ -77,7 +77,11 @@
>          spins = spin_ids_to_containers(spin_ids)
>
>          # Loop over the magnetic fields.
> -        for exp_type, frq, point, time, ei, mi, di, ti in 
> loop_exp_frq_point_time(return_indices=True):
> +        for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
> +            # Loop over the time.
> +            for time, ti in loop_time(exp_type=exp_type, frq=frq, 
> return_indices=True):
> +                pass
> +
>              # The ShereKhan input file for the spin cluster.
>              file_name = 'sherekhan_frq%s.in' % (mi+1)
>              if dir != None:
>
>
> _______________________________________________
> relax (http://www.nmr-relax.com)
>
> This is the relax-commits mailing list
> relax-commits@xxxxxxx
>
> To unsubscribe from this list, get a password
> reminder, or change your subscription options,
> visit the list information page at
> https://mail.gna.org/listinfo/relax-commits