r21740 - /trunk/specific_analyses/relax_disp/api.py -- December 03, 2013 - 12:09

Author: bugman
Date: Tue Dec  3 12:09:28 2013
New Revision: 21740

URL: http://svn.gna.org/viewcvs/relax?rev=21740&view=rev
Log:
Added support for the 'NS MMQ 3-site' models to the relax_disp.select_model 
user function back end.

This is for the 'NS MMQ 3-site' and 'NS MMQ 3-site (linear)' CPMG dispersion 
models.

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:
    trunk/specific_analyses/relax_disp/api.py

Modified: trunk/specific_analyses/relax_disp/api.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/api.py?rev=21740&r1=21739&r2=21740&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/api.py (original)
+++ trunk/specific_analyses/relax_disp/api.py Tue Dec  3 12:09:28 2013
@@ -48,7 +48,7 @@
 from specific_analyses.relax_disp.disp_data import average_intensity, 
find_intensity_keys, get_curve_type, has_exponential_exp_type, 
has_proton_mmq_cpmg, loop_cluster, loop_exp_frq_point, 
loop_exp_frq_point_time, loop_frq, loop_time, pack_back_calc_r2eff, 
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, back_calc_r2eff, grid_search_setup
 from specific_analyses.relax_disp.parameters import assemble_param_vector, 
assemble_scaling_matrix, disassemble_param_vector, get_param_names, 
get_value, linear_constraints, loop_parameters, param_index_to_param_info, 
param_num
-from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_PROTON_MQ, 
EXP_TYPE_CPMG_PROTON_SQ, MODEL_LIST_FULL, MODEL_LM63, MODEL_LM63_3SITE, 
MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_MMQ, 
MODEL_M61, MODEL_M61B, MODEL_MMQ_2SITE, MODEL_MP05, MODEL_MQ_CR72, 
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_TAP03, MODEL_TP02, MODEL_TSMFK01
+from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_PROTON_MQ, 
EXP_TYPE_CPMG_PROTON_SQ, MODEL_LIST_FULL, MODEL_LM63, MODEL_LM63_3SITE, 
MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_MMQ, 
MODEL_M61, MODEL_M61B, MODEL_MMQ_2SITE, MODEL_NS_MMQ_3SITE, 
MODEL_NS_MMQ_3SITE_LINEAR, MODEL_MP05, MODEL_MQ_CR72, 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_TAP03, 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
@@ -602,6 +602,16 @@
             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 = ['r2', 'pA', 'dw', 'dwH', 'kex']
 
+        # NS MMQ CPMG 3-site model.
+        elif model == MODEL_NS_MMQ_3SITE:
+            print("The numerical solution for the 3-site Bloch-McConnell 
equations for MMQ CPMG data whereby the simplification R20A = R20B = R20C is 
assumed.")
+            params = ['r2', 'pA', 'dw_AB', 'dwH_AB', 'kex_AB', 'pB', 
'dw_BC', 'dwH_BC', 'kex_BC', 'kex_AC']
+
+        # NS MMQ CPMG 3-site linearised model.
+        elif model == MODEL_NS_MMQ_3SITE_LINEAR:
+            print("The numerical solution for the 3-site Bloch-McConnell 
equations for MMQ CPMG data linearised with kAC = kCA = 0 whereby the 
simplification R20A = R20B = R20C is assumed.")
+            params = ['r2', 'pA', 'dw_AB', 'dwH_AB', 'kex_AB', 'pB', 
'dw_BC', 'dwH_BC', 'kex_BC']
+
         # Invalid model.
         else:
             raise RelaxError("The model '%s' must be one of %s." % (model, 
MODEL_LIST_FULL))