Re: r22930 - /trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py -- May 02, 2014 - 14:59

Hi Troels,

It would be better to use the correct section link at
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
 That will make the release notes easier for me to create, as I
already have quite a list of links to
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list
which I have to change to the correct sections.

Cheers,

Edward



On 2 May 2014 14:47,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Fri May  2 14:47:13 2014
> New Revision: 22930
>
> URL: http://svn.gna.org/viewcvs/relax?rev=22930&view=rev
> Log:
> Small changes to synthetic script data generator.
>
> sr #3154: (https://gna.org/support/?3154) Implementation of Baldwin (2014) 
> B14 model - 2-site exact solution model for all time scales.
>
> "This follows the tutorial for adding relaxation dispersion models at:
> http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list";
>
> The B14 model is explained in: http://wiki.nmr-relax.com/B14.
>
> 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=22930&r1=22929&r2=22930&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  Fri 
> May  2 14:47:13 2014
> @@ -77,7 +77,7 @@
>
>  # The verbosity level.
>  if not hasattr(ds, 'verbosity'):
> -    ds.verbosity = 0
> +    ds.verbosity = 1
>
>  # The rel_change WARNING level.
>  if not hasattr(ds, 'rel_change'):
> @@ -94,6 +94,10 @@
>  # The number of Monte Carlo simulations to be used for the error analyses.
>  if not hasattr(ds, 'MC_NUM'):
>      ds.MC_NUM = 3
> +
> +# The print result info.
> +if not hasattr(ds, 'print_res'):
> +    ds.print_res = True
>
>  # Set up the data pipe.
>  #######################
> @@ -208,7 +212,7 @@
>          ###Now back calculate, and stuff it back.
>          r2effs = optimisation.back_calc_r2eff(spin=cur_spin, 
> spin_id=cur_spin_id)
>
> -        file = open_write_file(file_name=file_name, dir=ds.tmpdir, 
> force=True)
> +        file = open_write_file(file_name=file_name, dir=ds.resdir, 
> force=True)
>          ## Loop over the R2eff structure
>          # Loop over the points.
>          for offset, point, oi, di in 
> loop_offset_point(exp_type=EXP_TYPE_CPMG_SQ, frq=frq, return_indices=True):
> @@ -220,7 +224,7 @@
>          file.close()
>
>          # Read in the R2eff file to put into spin structure.
> -        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)
> +        relax_disp.r2eff_read_spin(id=exp_id, spin_id=cur_spin_id, 
> file=file_name, dir=ds.resdir, disp_point_col=1, data_col=2, error_col=3)
>
>          # Add to counter.
>          i += 1
> @@ -296,20 +300,24 @@
>                  set_r2_frq = set_r2[key]
>                  frq = float(key.split(EXP_TYPE_CPMG_SQ+' - 
> ')[-1].split('MHz')[0])
>                  rel_change = sqrt( (min_r2_frq - 
> set_r2_frq)**2/(min_r2_frq)**2 )
> -                print("%s %s %s %s %.1f GRID=%.3f MIN=%.3f SET=%.3f 
> RELC=%.3f"%(cur_spin.model, res_name, cur_spin_id, mo_param, frq, 
> grid_r2_frq, min_r2_frq, set_r2_frq, rel_change) )
> +                if ds.print_res:
> +                    print("%s %s %s %s %.1f GRID=%.3f MIN=%.3f SET=%.3f 
> RELC=%.3f"%(cur_spin.model, res_name, cur_spin_id, mo_param, frq, 
> grid_r2_frq, min_r2_frq, set_r2_frq, rel_change) )
>                  if rel_change > ds.rel_change:
> -                    print("WARNING: rel change level is above %.2f, and is 
> %.4f."%(ds.rel_change, rel_change))
> -                    print("###################################")
> +                    if ds.print_res:
> +                        print("WARNING: rel change level is above %.2f, 
> and is %.4f."%(ds.rel_change, rel_change))
> +                        print("###################################")
>          else:
>              grid_val = grid_params[mo_param]
>              min_val = min_params[mo_param]
>              set_val = params[mo_param]
>              rel_change = sqrt( (min_val - set_val)**2/(min_val)**2 )
> -            print("%s %s %s %s GRID=%.3f MIN=%.3f SET=%.3f 
> RELC=%.3f"%(cur_spin.model, res_name, cur_spin_id, mo_param, grid_val, 
> min_val, set_val, rel_change) )
> +            if ds.print_res:
> +                print("%s %s %s %s GRID=%.3f MIN=%.3f SET=%.3f 
> RELC=%.3f"%(cur_spin.model, res_name, cur_spin_id, mo_param, grid_val, 
> min_val, set_val, rel_change) )
>              if rel_change > ds.rel_change:
> -                print("WARNING: rel change level is above %.2f, and is 
> %.4f."%(ds.rel_change, rel_change))
> -                print("###################################")
> +                if ds.print_res:
> +                    print("WARNING: rel change level is above %.2f, and is 
> %.4f."%(ds.rel_change, rel_change))
> +                    print("###################################")
>
>  # Plot curves.
>  if ds.plot_curves:
> -    relax_disp.plot_disp_curves(dir=ds.tmpdir, force=True)
> +    relax_disp.plot_disp_curves(dir=ds.resdir, force=True)
>
>
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