r20339 - /branches/relax_disp/specific_analyses/relax_disp/api.py -- July 16, 2013 - 17:18

Author: bugman
Date: Tue Jul 16 17:18:03 2013
New Revision: 20339

URL: http://svn.gna.org/viewcvs/relax?rev=20339&view=rev
Log:
Added support for the 'NS 2-site 3D' model to the relax_disp.select_model 
user function back end.

This is the model of the numerical solution for the 2-site Bloch-McConnell 
equations.  It originates
as optimization function number 1 from the fitting_main_kex.py script from 
Mathilde Lescanne, Paul
Schanda, and Dominique Marion (see 
http://thread.gmane.org/gmane.science.nmr.relax.devel/4138,
https://gna.org/task/?7712#comment2 and 
https://gna.org/support/download.php?file_id=18262).

This commit follows step 6 of the relaxation dispersion model addition 
tutorial
(http://thread.gmane.org/gmane.science.nmr.relax.devel/3907).


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

Modified: branches/relax_disp/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?rev=20339&r1=20338&r2=20339&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Tue Jul 16 
17:18:03 2013
@@ -48,7 +48,7 @@
 from specific_analyses.api_common import API_common
 from specific_analyses.relax_disp.disp_data import average_intensity, 
find_intensity_keys, loop_cluster, loop_frq, loop_frq_point, 
loop_frq_point_key, loop_frq_point_time, loop_point, loop_time, relax_time, 
return_cpmg_frqs, return_index_from_disp_point, return_index_from_frq, 
return_key_from_disp_point_index, return_param_key_from_data, 
return_r2eff_arrays, return_spin_lock_nu1, return_value_from_frq_index, 
spin_ids_to_containers
 from specific_analyses.relax_disp.parameters import assemble_param_vector, 
assemble_scaling_matrix, disassemble_param_vector, linear_constraints, 
loop_parameters, param_conversion, param_index_to_param_info, param_num
-from specific_analyses.relax_disp.variables import CPMG_EXP, FIXED_TIME_EXP, 
MODEL_LIST_FULL, MODEL_LM63, MODEL_CR72, MODEL_CR72_RED, MODEL_DPL94, 
MODEL_IT99, MODEL_M61, MODEL_M61B, MODEL_NOREX, MODEL_NS_2SITE_STAR, 
MODEL_NS_2SITE_STAR_RED, MODEL_R2EFF, R1RHO_EXP, VAR_TIME_EXP
+from specific_analyses.relax_disp.variables import CPMG_EXP, FIXED_TIME_EXP, 
MODEL_LIST_FULL, MODEL_LM63, MODEL_CR72, MODEL_CR72_RED, MODEL_DPL94, 
MODEL_IT99, MODEL_M61, MODEL_M61B, MODEL_NOREX, MODEL_NS_2SITE_3D, 
MODEL_NS_2SITE_STAR, MODEL_NS_2SITE_STAR_RED, MODEL_R2EFF, R1RHO_EXP, 
VAR_TIME_EXP
 from target_functions.relax_disp import Dispersion
 from user_functions.data import Uf_tables; uf_tables = Uf_tables()
 from user_functions.objects import Desc_container
@@ -703,6 +703,16 @@
                 params.append('r2')
             params += ['pA', 'dw', 'kex']
 
+        # NS 2-site 3D model.
+        elif model == MODEL_NS_2SITE_3D:
+            print("The numerical solution for the 2-site Bloch-McConnell 
equations using 3D magnetisation vectors.")
+            params = []
+            for frq in loop_frq():
+                params.append('r2a')
+            for frq in loop_frq():
+                params.append('r2b')
+            params += ['pA', 'dw', 'kex']
+
         # NS 2-site star model.
         elif model == MODEL_NS_2SITE_STAR:
             print("The numerical solution for the 2-site Bloch-McConnell 
equations using complex conjugate matrices.")