r20726 - /branches/relax_disp/specific_analyses/relax_disp/api.py -- August 30, 2013 - 12:01

Author: bugman
Date: Fri Aug 30 12:01:42 2013
New Revision: 20726

URL: http://svn.gna.org/viewcvs/relax?rev=20726&view=rev
Log:
Added support for the 'NS R1rho 2-site' model to the relax_disp.select_model 
user function back end.

This is the numerical model for the 2-site Bloch-McConnell equations for 
R1rho data.  The code
originates from the funNumrho.m file from the Skrynikov & Tollinger code (the 
sim_all.tar file
https://gna.org/support/download.php?file_id=18404 attached to 
https://gna.org/task/?7712#comment5).

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=20726&r1=20725&r2=20726&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Fri Aug 30 
12:01:42 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_offset_data, 
return_param_key_from_data, return_r1_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_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, 
MODEL_DPL94, MODEL_IT99, MODEL_M61, MODEL_M61B, MODEL_NOREX, 
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL, 
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR, 
MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_R2EFF, MODEL_TP02, MODEL_TSMFK01, 
R1RHO_EXP, VAR_TIME_EXP
+from specific_analyses.relax_disp.variables import CPMG_EXP, FIXED_TIME_EXP, 
MODEL_LIST_FULL, MODEL_LM63, MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, 
MODEL_DPL94, MODEL_IT99, MODEL_M61, MODEL_M61B, MODEL_NOREX, 
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL, 
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR, 
MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_R1RHO_2SITE, MODEL_R2EFF, MODEL_TP02, 
MODEL_TSMFK01, 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
@@ -785,6 +785,14 @@
                 params.append('r2')
             params += ['pA', 'dw', 'kex']
 
+        # Reduced NS R1rho 2-site model.
+        elif model == MODEL_NS_R1RHO_2SITE:
+            print("The reduced numerical solution for the 2-site 
Bloch-McConnell equations for R1rho data using 3D magnetisation vectors, 
whereby the simplification R20A = R20B is assumed.")
+            params = []
+            for frq in loop_frq():
+                params.append('r2')
+            params += ['pA', 'dw', 'kex']
+
         # Invalid model.
         else:
             raise RelaxError("The model '%s' must be one of %s." % (model, 
MODEL_LIST_FULL))