r20364 - /branches/relax_disp/specific_analyses/relax_disp/api.py -- July 17, 2013 - 17:17

Author: bugman
Date: Wed Jul 17 17:17:02 2013
New Revision: 20364

URL: http://svn.gna.org/viewcvs/relax?rev=20364&view=rev
Log:
Added support for the 'NS 2-site expanded' model to the 
relax_disp.select_model user function back end.

This is the numerical model for the 2-site Bloch-McConnell equations expanded 
using Maple by Nikolai
Skrynnikov.  It originates as optimization function number 5 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=20364&r1=20363&r2=20364&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Wed Jul 17 
17:17:02 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_3D, 
MODEL_NS_2SITE_3D_RED, 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_3D_RED, MODEL_NS_2SITE_EXPANDED, 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
@@ -721,6 +721,14 @@
                 params.append('r2')
             params += ['pA', 'dw', 'kex']
 
+        # NS 2-site expanded model.
+        elif model == MODEL_NS_2SITE_EXPANDED:
+            print("The numerical solution for the 2-site Bloch-McConnell 
equations expanded using Maple by Nikolai Skrynnikov.")
+            params = []
+            for frq in loop_frq():
+                params.append('r2')
+            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.")