Re: r23311 - /trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py -- May 21, 2014 - 18:09

Hi Troels,

The change does not match the description - there appears to be no
time structures set up.  Is this the correct change?

Regards,

Edward




On 21 May 2014 17:43,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Wed May 21 17:43:49 2014
> New Revision: 23311
>
> URL: http://svn.gna.org/viewcvs/relax?rev=23311&view=rev
> Log:
> Modified cpmg_synthetic script to first create all time structures before 
> doing back-calculation.
>
> bug #22017: (https://gna.org/bugs/index.php?22017) LinAlgError, for all 
> numerical CPMG models.
>
> The numerical models need all time points which are defined in setup, to be 
> present
> when calculating.
>
> Modified:
>     trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
>
> Modified: trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
> URL: 
> http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py?rev=23311&r1=23310&r2=23311&view=diff
> ==============================================================================
> --- trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py  
> (original)
> +++ trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py  Wed 
> May 21 17:43:49 2014
> @@ -380,8 +380,8 @@
>              after = getattr(cur_spin, mo_param)
>              print(cur_spin.model, res_name, cur_spin_id, mo_param, before)
>
> -## Now doing the back calculation of R2eff values.
> -# First loop over the frequencies.
> +####### Now doing the back calculation of R2eff values.
> +# First create fake data and read it in.
>  for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
>      exp_id = exp_ids[mi]
>      exp = exps[mi]
> @@ -409,10 +409,24 @@
>          # This is a trick, or else relax complains.
>          relax_disp.r2eff_read_spin(id=exp_id, spin_id=cur_spin_id, 
> file=file_name, dir=ds.tmpdir, disp_point_col=1, data_col=2, error_col=3)
>
> +
> +# Now back-calculate.
> +for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
> +    exp_id = exp_ids[mi]
> +    exp = exps[mi]
> +    sfrq, time_T2, ncycs, r2eff_errs = exp
> +
> +    # Then loop over the spins.
> +    for res_name, res_num, spin_name, params in cur_spins:
> +        cur_spin_id = ":%i@%s"%(res_num, spin_name)
> +        cur_spin = return_spin(cur_spin_id)
> +
>          ### Now back calculate values from parameters, and stuff R2eff it 
> back.
>          print("Generating data with MODEL:%s, for spin 
> id:%s"%(model_create, cur_spin_id))
>          r2effs = optimisation.back_calc_r2eff(spin=cur_spin, 
> spin_id=cur_spin_id)
>
> +        # Define file name
> +        file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#', 
> '_').replace(':', '_').replace('@', '_'))
>          file = open_write_file(file_name=file_name, dir=ds.resdir, 
> force=True)
>          ## Loop over the R2eff structure
>          # Loop over the points.
>
>
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