Re: r22894 - /trunk/specific_analyses/relax_disp/sherekhan.py -- April 30, 2014 - 16:22

Hi Troels,

I'm not sure, but maybe you'll have to create a new function called
loop_exp_frq_time()?  You will probably end up with too many files
otherwise.  Alternatively, and probably better, would be to use the
loop_exp_frq() function as before, but then add a new function to
return all times for that ei and mi combination.  Check that only one
time is returned, then continue as before.

Regards,

Edward


On 30 April 2014 15:05,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Wed Apr 30 15:05:53 2014
> New Revision: 22894
>
> URL: http://svn.gna.org/viewcvs/relax?rev=22894&view=rev
> Log:
> Fix for letting ShereKhan user function write the time_T2 correct.
>
> 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=22894&r1=22893&r2=22894&view=diff
> ==============================================================================
> --- trunk/specific_analyses/relax_disp/sherekhan.py     (original)
> +++ trunk/specific_analyses/relax_disp/sherekhan.py     Wed Apr 30 15:05:53 
> 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, 
> loop_offset_point, return_param_key_from_data, spin_ids_to_containers
> +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
>
>
>  def sherekhan_input(spin_id=None, force=False, dir='ShereKhan'):
> @@ -77,7 +77,7 @@
>          spins = spin_ids_to_containers(spin_ids)
>
>          # Loop over the magnetic fields.
> -        for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
> +        for exp_type, frq, point, time, ei, mi, di, ti in 
> loop_exp_frq_point_time(return_indices=True):
>              # The ShereKhan input file for the spin cluster.
>              file_name = 'sherekhan_frq%s.in' % (mi+1)
>              if dir != None:
> @@ -90,7 +90,7 @@
>              file.write("%s\n" % abs(frq / g1H * g15N / 1e6))
>
>              # The constant relaxation time for the CPMG experiment in 
> seconds.
> -            file.write("%s\n" % (cdp.relax_time_list[0]))
> +            file.write("%s\n" % (time))
>
>              # The comment line.
>              file.write("# %-18s %-20s %-20s\n" % ("nu_cpmg (Hz)", "R2eff 
> (rad/s)", "Error"))
>
>
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