r21566 - /branches/relax_disp/specific_analyses/relax_disp/optimisation.py -- November 20, 2013 - 22:28

Author: bugman
Date: Wed Nov 20 22:28:31 2013
New Revision: 21566

URL: http://svn.gna.org/viewcvs/relax?rev=21566&view=rev
Log:
Better support for the MMQ-type data dispersion models for the end of the 
optimisation.

The back calculated R2eff values are now handled correctly for the attached 
proton in the spin
system.


Modified:
    branches/relax_disp/specific_analyses/relax_disp/optimisation.py

Modified: branches/relax_disp/specific_analyses/relax_disp/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/optimisation.py?rev=21566&r1=21565&r2=21566&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/optimisation.py 
(original)
+++ branches/relax_disp/specific_analyses/relax_disp/optimisation.py Wed Nov 
20 22:28:31 2013
@@ -35,9 +35,10 @@
 from lib.errors import RelaxError
 from lib.text.sectioning import subsection
 from multi import Memo, Result_command, Slave_command
-from specific_analyses.relax_disp.disp_data import has_disp_data, 
loop_exp_frq, loop_exp_frq_point, loop_point, return_cpmg_frqs, 
return_index_from_disp_point, return_index_from_exp_type, 
return_index_from_frq, return_offset_data, return_param_key_from_data, 
return_r1_data, return_r2eff_arrays, return_spin_lock_nu1, 
return_value_from_frq_index
+from pipe_control.sequence import return_attached_protons
+from specific_analyses.relax_disp.disp_data import has_disp_data, 
has_proton_mq_cpmg, has_proton_sq_cpmg, loop_exp_frq, loop_exp_frq_point, 
loop_point, return_cpmg_frqs, return_index_from_disp_point, 
return_index_from_exp_type, return_index_from_frq, return_offset_data, 
return_param_key_from_data, return_r1_data, return_r2eff_arrays, 
return_spin_lock_nu1, return_value_from_frq_index
 from specific_analyses.relax_disp.parameters import assemble_param_vector, 
disassemble_param_vector, linear_constraints, loop_parameters, 
param_conversion, param_num
-from specific_analyses.relax_disp.variables import MODEL_CR72, 
MODEL_CR72_FULL, MODEL_DPL94, MODEL_LIST_CPMG_NUM, MODEL_LM63, MODEL_M61, 
MODEL_M61B, MODEL_MMQ_2SITE, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_TAP03, 
MODEL_TP02
+from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_PROTON_MQ, 
EXP_TYPE_CPMG_PROTON_SQ, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, 
MODEL_LIST_CPMG_NUM, MODEL_LM63, MODEL_M61, MODEL_M61B, MODEL_MMQ_2SITE, 
MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_TAP03, MODEL_TP02
 from target_functions.relax_disp import Dispersion
 
 
@@ -482,13 +483,15 @@
                 # Alias the spin.
                 spin = memo.spins[spin_index]
 
-                # No data.
-                if not hasattr(spin, 'r2eff'):
-                    continue
-
-                # Initialise.
-                if not hasattr(spin, 'r2eff_bc'):
-                    spin.r2eff_bc = {}
+                # MMQ flags.
+                proton_sq_flag = has_proton_sq_cpmg()
+                proton_mq_flag = has_proton_mq_cpmg()
+                proton_mmq_flag = proton_sq_flag or proton_mq_flag
+
+                # Get the attached proton.
+                proton = None
+                if proton_mmq_flag:
+                    proton = 
return_attached_protons(memo.spin_ids[spin_index])[0]
 
                 # Loop over the R2eff data.
                 for exp_type, frq,  point, exp_type_index, frq_index, 
point_index in loop_exp_frq_point(return_indices=True):
@@ -496,11 +499,20 @@
                     if 
self.missing[exp_type_index][spin_index][frq_index][point_index]:
                         continue
 
+                    # Alias the correct spin.
+                    current_spin = spin
+                    if exp_type in [EXP_TYPE_CPMG_PROTON_SQ, 
EXP_TYPE_CPMG_PROTON_MQ]:
+                        current_spin = proton
+
+                    # Initialise.
+                    if not hasattr(current_spin, 'r2eff_bc'):
+                        current_spin.r2eff_bc = {}
+
                     # The R2eff key.
                     key = return_param_key_from_data(exp_type=exp_type, 
frq=frq, point=point)
 
                     # Store the back-calculated data.
                     if memo.spins[0].model in [MODEL_MMQ_2SITE]:
-                        spin.r2eff_bc[key] = 
self.back_calc[exp_type_index][spin_index][frq_index][point_index]
+                        current_spin.r2eff_bc[key] = 
self.back_calc[exp_type_index][spin_index][frq_index][point_index]
                     else:
-                        spin.r2eff_bc[key] = 
self.back_calc[spin_index][frq_index][point_index]
+                        current_spin.r2eff_bc[key] = 
self.back_calc[spin_index][frq_index][point_index]