Author: tlinnet
Date: Fri Jul 25 17:50:24 2014
New Revision: 24758
URL: http://svn.gna.org/viewcvs/relax?rev=24758&view=rev
Log:
Added the the back_calculated R_2 as function of effective field in rotating
frame: w_eff.
R1rho R_2 is defined as:
R_2 = R1rho / sin^2(theta) - R_1 / tan^2(theta) = (R1rho - R_1 * cos^2(theta)
) / sin^2(theta)
This is described more at:
http://wiki.nmr-relax.com/DPL94#Equation_-_re-writed_forms
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=24758&r1=24757&r2=24758&view=diff
==============================================================================
--- branches/r1rho_plotting/specific_analyses/relax_disp/data.py
(original)
+++ branches/r1rho_plotting/specific_analyses/relax_disp/data.py Fri
Jul 25 17:50:24 2014
@@ -2157,6 +2157,77 @@
set_index += 1
colour_index += 1
+ # Add the back calculated data.
+ colour_index = 0
+ for frq, offset, mi, oi in loop_frq_offset(exp_type=exp_type,
return_indices=True):
+ # Add a new set for the data at each frequency and offset.
+ data[graph_index].append([])
+
+ # Add a new label.
+ if exp_type in EXP_TYPE_LIST_CPMG:
+ label = "Back calculated R\\s2eff\\N"
+ else:
+ label = "Back calculated R\\s2\\N"
+ if offset != None and frq != None:
+ label += " (%.1f MHz, %.3f ppm)" % (frq / 1e6, offset)
+ elif frq != None:
+ label += " (%.1f MHz)" % (frq / 1e6)
+ elif offset != None:
+ label += " (%.3f ppm)" % (offset)
+ set_labels[ei].append(label)
+
+ # The other settings.
+ set_colours[graph_index].append(colour_order[colour_index])
+ x_axis_type_zero[graph_index].append(True)
+ symbols[graph_index].append(4)
+ symbol_sizes[graph_index].append(0.45)
+ linetype[graph_index].append(1)
+ if interpolated_flag:
+ linestyle[graph_index].append(2)
+ else:
+ linestyle[graph_index].append(1)
+
+ # Loop over the dispersion points.
+ for point, di in loop_point(exp_type=exp_type, frq=frq,
offset=offset, return_indices=True):
+ # The data key.
+ key = return_param_key_from_data(exp_type=exp_type, frq=frq,
offset=offset, point=point)
+
+ # No data present.
+ if not hasattr(current_spin, 'r2eff_bc') or key not in
current_spin.r2eff_bc:
+ continue
+
+ # Convert offset to rad/s from ppm.
+ offset_rad = frequency_to_rad_per_s(frq=offset, B0=frq,
isotope=current_spin.isotope)
+ # Calculate the tilt angle.
+ omega1 = point * 2.0 * pi
+ Delta_omega = chemical_shifts[ei][si][mi] - offset_rad
+ if Delta_omega == 0.0:
+ theta = pi / 2.0
+ else:
+ theta = atan2(omega1, Delta_omega)
+
+ # Calculate effective field in rotating frame
+ w_eff = sqrt( Delta_omega*Delta_omega + omega1*omega1 )
+
+ # Set x_point.
+ x_point = w_eff
+
+ # Set y_point. When R_1 is set 0.0.
+ # R_2 = R1rho / sin^2(theta) - R_1 / tan^2(theta) = (R1rho - R_1
* cos^2(theta) ) / sin^2(theta)
+ y_point = ( current_spin.r2eff_bc[key] -
r1[si][mi]*cos(theta)**2 ) / sin(theta)**2
+
+ # Add the data.
+ data[graph_index][set_index].append([x_point, y_point])
+
+ # Handle the errors.
+ if err:
+ data[graph_index][set_index][-1].append(None)
+
+ # Increment the graph set index.
+ set_index += 1
+ colour_index += 1
+
+
# The axis labels.
axis_labels.append(['\\qEffective field in rotating frame: w_eff \\Q',
'\\qR\\s2\\N\\Q (rad.s\\S-1\\N)'])
r24758 - /branches/r1rho_plotting/specific_analyses/relax_disp/data.py