Re: r24790 - /branches/r1rho_plotting/specific_analyses/relax_disp/data.py -- July 29, 2014 - 13:41

Hi Troels,

This is not very important, but the "String flag" text in the
docstring is not technically correct.  Flags in programming are binary
values (https://en.wikipedia.org/wiki/Flag_word).  I.e. in Python this
would be [0, 1] or [Tree, False].  Don't worry about changing this,
but it is useful to know the exact meaning.

Regards,

Edward



On 29 July 2014 10:24,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Tue Jul 29 10:24:53 2014
> New Revision: 24790
>
> URL: http://svn.gna.org/viewcvs/relax?rev=24790&view=rev
> Log:
> Preparation to interpolate through the offset to plot R1rho as function of 
> theta, interpolated through spin-lock offset.
>
> sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho 
> analysis with R2_eff as function of Omega_eff.
> sr #3138(https://gna.org/support/?3138): Interpolating theta through 
> spin-lock offset [Omega], rather than spin-lock field strength [w1].
>
> Modified:
>     branches/r1rho_plotting/specific_analyses/relax_disp/data.py
>
> Modified: branches/r1rho_plotting/specific_analyses/relax_disp/data.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/r1rho_plotting/specific_analyses/relax_disp/data.py?rev=24790&r1=24789&r2=24790&view=diff
> ==============================================================================
> --- branches/r1rho_plotting/specific_analyses/relax_disp/data.py        
> (original)
> +++ branches/r1rho_plotting/specific_analyses/relax_disp/data.py        Tue 
> Jul 29 10:24:53 2014
> @@ -1790,7 +1790,7 @@
>          file_name_ini = "r1rho_as_func_of_theta_inter_offset"
>          x_axis = "theta"
>          interpolate = "offset"
> -        
> plot_disp_curves_r1rho_r2_as_func_of_rot_param(file_name_ini=file_name_ini, 
> dir=dir, x_axis=x_axis, interpolate=interpolate, num_points=num_points, 
> extend=extend, force=force, proton_mmq_flag=proton_mmq_flag, 
> colour_order=colour_order)
> +        
> #plot_disp_curves_r1rho_r2_as_func_of_rot_param(file_name_ini=file_name_ini,
>  dir=dir, x_axis=x_axis, interpolate=interpolate, num_points=num_points, 
> extend=extend, force=force, proton_mmq_flag=proton_mmq_flag, 
> colour_order=colour_order)
>
>      # Write a python "grace to PNG/EPS/SVG..." conversion script.
>      # Open the file for writing.
> @@ -1941,7 +1941,7 @@
>      @type dir:                  str
>      @keyword x_axis:            String flag to tell which X axis to plot 
> for.  Can be either "w_eff" or "theta".
>      @type x_axis:               str
> -    @keyword interploate:       String flag to tell which data type to 
> interpolate for.  Can be either "disp" or "offset".
> +    @keyword interpolate:       String flag to tell which data type to 
> interpolate for.  Can be either "disp" or "offset".
>      @type interpolate:          str
>      @keyword num_points:        The number of points to generate the 
> interpolated fitted curves with.
>      @type num_points:           int
> @@ -1982,8 +1982,16 @@
>          file_name = "%s%s.agr" % (file_name_ini, spin_id.replace('#', 
> '_').replace(':', '_').replace('@', '_'))
>
>          if not spin.model in [MODEL_R2EFF]:
> -            # Interpolate through disp points.
> -            interpolated_flag, back_calc, cpmg_frqs_new, 
> spin_lock_nu1_new, chemical_shifts, spin_lock_fields_inter, offsets_inter, 
> tilt_angles_inter, Delta_omega_inter, w_eff_inter = 
> interpolate_disp(spin=spin, spin_id=spin_id, si=si, num_points=num_points, 
> extend=extend)
> +            if interpolate == "disp":
> +                # Interpolate through disp points.
> +                interpolated_flag, back_calc, cpmg_frqs_new, 
> spin_lock_nu1_new, chemical_shifts, spin_lock_fields_inter, offsets_inter, 
> tilt_angles_inter, Delta_omega_inter, w_eff_inter = 
> interpolate_disp(spin=spin, spin_id=spin_id, si=si, num_points=num_points, 
> extend=extend)
> +
> +            if interpolate == "offset":
> +                # Interpolate through disp points.
> +                interpolated_flag, back_calc, spin_lock_offset_new, 
> chemical_shifts, spin_lock_fields_inter, offsets_inter, tilt_angles_inter, 
> Delta_omega_inter, w_eff_inter = interpolate_offset(spin=spin, 
> spin_id=spin_id, si=si, num_points=num_points, extend=extend)
> +
> +                # The spin_lock field interpolated through each offset.
> +                spin_lock_nu1_new = spin_lock_fields_inter
>
>          else:
>              back_calc = None
> @@ -2030,7 +2038,7 @@
>                  current_spin = proton
>
>              # Loop over the spectrometer frequencies and offsets.
> -            err, data, set_labels, set_colours, x_axis_type_zero, symbols, 
> symbol_sizes, linetype, linestyle, axis_labels = 
> return_grace_data_r1rho_r2_as_func_of_rot_param(x_axis=x_axis, 
> exp_type=exp_type, ei=ei, current_spin=current_spin, spin_id=spin_id, 
> si=si, back_calc=back_calc, spin_lock_nu1_new=spin_lock_nu1_new, 
> chemical_shifts=chemical_shifts, tilt_angles_inter=tilt_angles_inter, 
> Delta_omega_inter=Delta_omega_inter, w_eff_inter=w_eff_inter, 
> interpolated_flag=interpolated_flag, graph_index=graph_index, 
> colour_order=colour_order, data=data, set_labels=set_labels, 
> set_colours=set_colours, x_axis_type_zero=x_axis_type_zero, 
> symbols=symbols, symbol_sizes=symbol_sizes, linetype=linetype, 
> linestyle=linestyle, axis_labels=axis_labels)
> +            err, data, set_labels, set_colours, x_axis_type_zero, symbols, 
> symbol_sizes, linetype, linestyle, axis_labels = 
> return_grace_data_r1rho_r2_as_func_of_rot_param(x_axis=x_axis, 
> exp_type=exp_type, ei=ei, current_spin=current_spin, spin_id=spin_id, 
> si=si, back_calc=back_calc, spin_lock_nu1_new=spin_lock_nu1_new, 
> chemical_shifts=chemical_shifts, offsets_inter=offsets_inter, 
> tilt_angles_inter=tilt_angles_inter, Delta_omega_inter=Delta_omega_inter, 
> w_eff_inter=w_eff_inter, interpolated_flag=interpolated_flag, 
> graph_index=graph_index, colour_order=colour_order, data=data, 
> set_labels=set_labels, set_colours=set_colours, 
> x_axis_type_zero=x_axis_type_zero, symbols=symbols, 
> symbol_sizes=symbol_sizes, linetype=linetype, linestyle=linestyle, 
> axis_labels=axis_labels)
>
>              # Increment the graph index.
>              graph_index += 1
> @@ -2750,7 +2758,7 @@
>      return array(cpmg_frqs, float64)
>
>
> -def return_grace_data_r1rho_r2_as_func_of_rot_param(x_axis=None, 
> exp_type=None, ei=None, current_spin=None, spin_id=None, si=None, 
> back_calc=None, spin_lock_nu1_new=None, chemical_shifts=None, 
> spin_lock_fields_inter=None, offsets_inter=None, tilt_angles_inter=None, 
> Delta_omega_inter=None, w_eff_inter=None, interpolated_flag=None, 
> graph_index=None, colour_order=None, data=None, set_labels=None, 
> set_colours=None, x_axis_type_zero=None, symbols=None, symbol_sizes=None, 
> linetype=None, linestyle=None, axis_labels=None):
> +def return_grace_data_r1rho_r2_as_func_of_rot_param(x_axis=None, 
> exp_type=None, ei=None, current_spin=None, spin_id=None, si=None, 
> back_calc=None, spin_lock_nu1_new=None, chemical_shifts=None, 
> offsets_inter=None, tilt_angles_inter=None, Delta_omega_inter=None, 
> w_eff_inter=None, interpolated_flag=None, graph_index=None, 
> colour_order=None, data=None, set_labels=None, set_colours=None, 
> x_axis_type_zero=None, symbols=None, symbol_sizes=None, linetype=None, 
> linestyle=None, axis_labels=None):
>      """Return data in lists for 2D Grace plotting function, to prepate 
> plotting R1rho R2 as function of effective field in rotating frame w_eff.
>
>      @keyword x_axis:                    String flag to tell which X axis 
> to plot for.
> @@ -2771,6 +2779,8 @@
>      @type spin_lock_nu1_new:            rank-3 list of floats
>      @keyword chemical_shifts:           The chemical shifts in rad/s {Ei, 
> Si, Mi}
>      @type chemical_shifts:              rank-3 list of floats
> +    @keyword offsets_inter:             Interpolated spin-lock offsets in 
> rad/s {Ei, Si, Mi, Oi}
> +    @type offsets_inter:                rank-3 list of numpy rank-1 float 
> arrays
>      @keyword tilt_angles_inter:         The interpolated rotating frame 
> tilt angles {Ei, Si, Mi, Oi, Di}
>      @type tilt_angles_inter:            rank-5 list of floats
>      @keyword Delta_omega_inter:         The interpolated average resonance 
> offset in the rotating frame in rad/s {Ei, Si, Mi, Oi, Di}
>
>
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