r24764 - /branches/r1rho_plotting/specific_analyses/relax_disp/data.py -- July 25, 2014 - 18:23

Author: tlinnet
Date: Fri Jul 25 18:23:27 2014
New Revision: 24764

URL: http://svn.gna.org/viewcvs/relax?rev=24764&view=rev
Log:
Made both interploation functions of the spin-lock field strength and 
spin-Ãlock offset return the offset data.

This is make it possible to switch between the interpolating functions, when 
plotting R1rho graphs.

This is necessary to produce the R2 as function of effective field in 
rotating frame w_eff, and to produce
R1rho as function of theta, when ramping the spin-lock offset.

These graphs can be seen at:
http://wiki.nmr-relax.com/Matplotlib_DPL94_R1rho_R2eff

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=24764&r1=24763&r2=24764&view=diff
==============================================================================
--- branches/r1rho_plotting/specific_analyses/relax_disp/data.py        
(original)
+++ branches/r1rho_plotting/specific_analyses/relax_disp/data.py        Fri 
Jul 25 18:23:27 2014
@@ -1604,7 +1604,8 @@
     @type colour_order:         list of int.
     """
 
-    # Loop over each spin.
+    # Loop over each spin. Initialise spin counter.
+    si = 0
     for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
         # Skip protons for MMQ data.
         if spin.model in MODEL_LIST_MMQ and spin.isotope == '1H':
@@ -1630,7 +1631,7 @@
         interpolated_flag = False
         if not spin.model in [MODEL_R2EFF]:
             # Interpolate through disp points.
-            interpolated_flag, back_calc, cpmg_frqs_new, spin_lock_nu1_new = 
plot_disp_curves_interpolate_disp(spin=spin, spin_id=spin_id, 
num_points=num_points, extend=extend)
+            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 = plot_disp_curves_interpolate_disp(spin=spin, 
spin_id=spin_id, si=si, num_points=num_points, extend=extend)
 
         else:
             back_calc = None
@@ -1822,13 +1823,15 @@
         add_result_file(type='grace', label='Grace', file=file_path)
 
 
-def plot_disp_curves_interpolate_disp(spin=None, spin_id=None, 
num_points=None, extend=None):
+def plot_disp_curves_interpolate_disp(spin=None, spin_id=None, si=None, 
num_points=None, extend=None):
     """Interpolate function for 2D Grace plotting function for the 
dispersion curves.
 
     @keyword spin:          The specific spin data container.
     @type spin:             SpinContainer instance.
     @keyword spin_id:       The spin ID string.
     @type spin_id:          str
+    @keyword si:            The index of the given spin in the cluster.
+    @type si:               int
     @keyword num_points:    The number of points to generate the 
interpolated fitted curves with.
     @type num_points:       int
     @keyword extend:        How far to extend the interpolated fitted curves 
to (in Hz).
@@ -1942,10 +1945,20 @@
                     # Convert to a numpy array.
                     spin_lock_nu1_new[ei][mi][oi] = 
array(spin_lock_nu1_new[ei][mi][oi], float64)
 
+    # Number of spectrometer fields.
+    fields = [None]
+    field_count = 1
+    if hasattr(cdp, 'spectrometer_frq_count'):
+        fields = cdp.spectrometer_frq_list
+        field_count = cdp.spectrometer_frq_count
+
+    # The offset data.
+    chemical_shifts, spin_lock_fields_inter, offsets, tilt_angles, 
Delta_omega, w_eff = return_offset_data(spins=[spin], spin_ids=[spin_id], 
field_count=field_count, fields=spin_lock_nu1_new)
+
     # Back calculate R2eff data for the second sets of plots.
     back_calc = 
specific_analyses.relax_disp.optimisation.back_calc_r2eff(spin=spin, 
spin_id=spin_id, cpmg_frqs=cpmg_frqs_new, spin_lock_nu1=spin_lock_nu1_new)
 
-    return interpolated_flag, back_calc, cpmg_frqs_new, spin_lock_nu1_new
+    return interpolated_flag, back_calc, cpmg_frqs_new, spin_lock_nu1_new, 
chemical_shifts, spin_lock_fields_inter, offsets, tilt_angles, Delta_omega, 
w_eff
 
 
 def plot_disp_curves_interpolate_sl_offset(spin=None, spin_id=None, si=None, 
num_points=None, extend=None):