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}