Re: Storage of the theta and omega_eff dispersion parameters. -- March 06, 2014 - 14:11

Hi,

One more point:

> A desired functionality, would be to implement a user function. Maybe
> - relax_disp.return_offset_data
> - relax_data.return_offset_data
>
> or add the functionality to
> - relax_data.back_calc
>
> The user function should create parameters as a dictionary:
> The dictionary keys could be the same as r2eff
>
> cdp.mol[0].res[7].spin[0].r2eff
> {'r1rho_799.77739910_118.078_800.500': 9.84888500988483,
> 'r1rho_799.77739910_142.754_1341.110': 4.9805363953113471,
> 'r1rho_799.77739910_130.416_1341.110': 9.1530088665806915,
> 'r1rho_799.77739910_130.416_800.500': 7.3650924682616958,
> 'r1rho_799.77739910_118.078_984.000': 9.9513756586716013,
> 'r1rho_799.77739910_118.078_651.200': 9.4610010912607088,
> 'r1rho_799.77739910_241.459_1341.110': 1.2925550460815427,
> 'r1rho_799.77739910_118.078_431.000': 8.0090052925282862,
> 'r1rho_799.77739910_118.078_1648.500': 10.202945137023924,
> 'r1rho_799.77739910_179.768_1341.110': 1.8836588047273142,
> 'r1rho_799.77739910_118.078_1341.110': 10.31096739492439,
> 'r1rho_799.77739910_130.416_1648.500': 9.3622346598033772,
> 'r1rho_799.77739910_124.247_1341.110': 10.835446929931628,
> 'r1rho_799.77739910_142.754_800.500': 3.1304734741765006}
>
> And the writing out of the values could be:
> value.write(param='r2eff', file='r2eff.out', dir=None, scaling=1.0,
> comment=None, bc=False, force=False)
> value.write(param='theta', file='theta.out', dir=None, scaling=1.0,
> comment=None, bc=False, force=False)
>
> For generating plots, grace.write will complain with:
> grace.write(x_data_type='spin_lock_nu1', y_data_type='r2eff',
> spin_id=':13@N', plot_data='value',
> file='/sbinlab2/tlinnet/test/test.agr', dir=None, force=True,
> norm=False)
> raise RelaxError("The series data %s does not have the same number of
> elements as %s." % (x_val, y_val))
>
> Therefore the relax_disp.plot_disp_curves should be able to chose
> between, taking x and y arguments as:
> y : r2eff, r1rho
> x : spin_lock strength, theta, Omega_eff
>
> If theta, Omega_eff does not exists, it should call the above user
> function to create the data.

A user function is not needed, as this is happening in the relax
backend.  The specific_analyses.relax_disp.disp_data.return_offset_data()
function can return the values in the data matrix form (lists of
lists) as it currently does.  But just modify that function to return
omega_eff as well.  The options for the X-axis are perfect.  But the
options for the Y-axis are not needed as r1rho and r2eff are stored as
the same data (in the spin container r2eff dictionary).

Regards,

Edward