r21055 - /branches/relax_disp/specific_analyses/relax_disp/api.py -- October 10, 2013 - 15:41

Author: bugman
Date: Thu Oct 10 15:41:20 2013
New Revision: 21055

URL: http://svn.gna.org/viewcvs/relax?rev=21055&view=rev
Log:
Added support for the 'MQ NS CPMG 2-site' model to the 
relax_disp.select_model user function back end.

This is the numeric solution for 2-site exchange for multi-quantum CPMG-type 
data.

This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_disp.select_model_user_function_back_end.


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=21055&r1=21054&r2=21055&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Thu Oct 10 
15:41:20 2013
@@ -47,7 +47,7 @@
 from specific_analyses.relax_disp.disp_data import average_intensity, 
find_intensity_keys, get_curve_type, has_exponential_exp_type, loop_cluster, 
loop_exp_frq_point, loop_exp_frq_point_time, loop_frq, loop_time, 
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, 
spin_ids_to_containers
 from specific_analyses.relax_disp.optimisation import Disp_memo, 
Disp_minimise_command, grid_search_setup
 from specific_analyses.relax_disp.parameters import assemble_param_vector, 
assemble_scaling_matrix, disassemble_param_vector, linear_constraints, 
param_index_to_param_info, param_num
-from specific_analyses.relax_disp.variables import 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
+from specific_analyses.relax_disp.variables import MODEL_LIST_FULL, 
MODEL_LM63, MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, 
MODEL_IT99, MODEL_M61, MODEL_M61B, MODEL_MQ_NS_CPMG_2SITE, 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
 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
@@ -637,6 +637,14 @@
                 params.append('r2')
             params += ['pA', 'dw', 'kex']
 
+        # NS MQ CPMG 2-site model.
+        elif model == MODEL_MQ_NS_CPMG_2SITE:
+            print("The reduced numerical solution for the 2-site 
Bloch-McConnell equations for MQ CPMG data using 3D magnetisation vectors, 
whereby the simplification R20A = R20B is assumed.")
+            params = []
+            for frq in loop_frq():
+                params.append('r2')
+            params += ['pA', 'dw', 'dwH', 'kex']
+
         # Invalid model.
         else:
             raise RelaxError("The model '%s' must be one of %s." % (model, 
MODEL_LIST_FULL))