r21478 - /branches/relax_disp/specific_analyses/relax_disp/api.py -- November 17, 2013 - 13:14

Author: bugman
Date: Sun Nov 17 13:14:40 2013
New Revision: 21478

URL: http://svn.gna.org/viewcvs/relax?rev=21478&view=rev
Log:
Added support for the 'TAP03' model to the relax_disp.select_model user 
function back end.

This is the Trott, Abergel and Palmer 2003 R1rho analytic model for 2-site 
off-resonance exchange.

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=21478&r1=21477&r2=21478&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Sun Nov 17 
13:14:40 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, get_param_names, 
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_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_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_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 target_functions.relax_disp import Dispersion
 from user_functions.data import Uf_tables; uf_tables = Uf_tables()
 from user_functions.objects import Desc_container
@@ -133,7 +133,7 @@
 
         # The offset and R1 data for R1rho off-resonance models.
         chemical_shifts, offsets, tilt_angles, r1 = None, None, None, None
-        if spin.model in [MODEL_DPL94, MODEL_TP02, MODEL_MP05, 
MODEL_NS_R1RHO_2SITE]:
+        if spin.model in [MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05, 
MODEL_NS_R1RHO_2SITE]:
             chemical_shifts, offsets, tilt_angles = 
return_offset_data(spins=[spin], spin_ids=[spin_id], fields=fields, 
field_count=field_count)
             r1 = return_r1_data(spins=[spin], spin_ids=[spin_id], 
fields=fields, field_count=field_count)
 
@@ -702,6 +702,14 @@
                 params.append('r2')
             params += ['pA', 'dw', 'kex']
 
+        # TAP03 model.
+        elif model == MODEL_TAP03:
+            print("The Trott, Abergel and Palmer (2003) off-resonance 2-site 
model for R1rho-type experiments.")
+            params = []
+            for frq in loop_frq():
+                params.append('r2')
+            params += ['pA', 'dw', 'kex']
+
         # MP05 model.
         elif model == MODEL_MP05:
             print("The Miloushev and Palmer (2005) off-resonance 2-site 
model for R1rho-type experiments.")