Re: r23435 - /branches/disp_speed/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61b.py -- May 26, 2014 - 21:36

Hi Troels,

You should note that the 'M61b' model is a total failure.  It doesn't
optimise as pA and dw are convoluted together, resulting in infinite
lines of solutions
(http://www.nmr-relax.com/manual/M61_skew_2_site_fast_exchange_R1_model.html).
 If you start from different positions in the optimisation space, you
will end up with completely different solutions.  For a system test
optimisation will not work as different operating systems, CPU types,
Python versions, numpy versions, etc. result in radically different
solutions due to small initial differences due to the precision.  A
unit test is ok as it should be well behaved for different input
parameters, but optimisation is a different story.  That is the reason
why I deactivated the test -
http://article.gmane.org/gmane.science.nmr.relax.scm/17792.

Regards,

Edward




On 26 May 2014 20:14,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Mon May 26 20:14:03 2014
> New Revision: 23435
>
> URL: http://svn.gna.org/viewcvs/relax?rev=23435&view=rev
> Log:
> Modified script to be able to run systemtest 
> Relax_disp.xxx_test_m61b_data_to_m61b.
>
> Modified:
>     
> branches/disp_speed/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61b.py
>
> Modified: 
> branches/disp_speed/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61b.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/disp_speed/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61b.py?rev=23435&r1=23434&r2=23435&view=diff
> ==============================================================================
> --- 
> branches/disp_speed/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61b.py
>  (original)
> +++ 
> branches/disp_speed/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_m61b.py
>  Mon May 26 20:14:03 2014
> @@ -47,7 +47,7 @@
>  spin.isotope(isotope='15N')
>
>  # Set the relaxation dispersion experiment type.
> -relax_disp.exp_type('R1rho')
> +relax_disp.exp_type(spectrum_id='ref', exp_type='R1rho')
>
>  # The spectral data - spectrum ID, peak lists, offset frequency (Hz), 
> relaxation time period (s), baseplane RMSD estimate.
>  data = []
> @@ -68,9 +68,12 @@
>  # Loop over the spectral data, loading it and setting the metadata.
>  for i in range(len(data)):
>      # Load the peak intensities and set the errors.
> -    spectrum.read_intensities(file=data[i][1], dir=data_path, 
> spectrum_id=data[i][0], int_method='height', heteronuc='N', proton='HN')
> -    spectrum.read_intensities(file=data[i][1], dir=data_path, 
> spectrum_id=data[i][0], int_method='height', heteronuc='NE1', proton='HE1')
> +    spectrum.read_intensities(file=data[i][1], dir=data_path, 
> spectrum_id=data[i][0], int_method='height')
> +    spectrum.read_intensities(file=data[i][1], dir=data_path, 
> spectrum_id=data[i][0], int_method='height')
>      spectrum.baseplane_rmsd(spectrum_id=data[i][0], error=data[i][4])
> +
> +    # Set the relaxation dispersion experiment type.
> +    relax_disp.exp_type(spectrum_id=data[i][0], exp_type='R1rho')
>
>      # Set the relaxation dispersion spin-lock field strength (nu1).
>      relax_disp.spin_lock_field(spectrum_id=data[i][0], field=data[i][2])
>
>
> _______________________________________________
> 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