r21481 - /branches/relax_disp/specific_analyses/relax_disp/optimisation.py -- November 17, 2013 - 13:43

Author: bugman
Date: Sun Nov 17 13:43:25 2013
New Revision: 21481

URL: http://svn.gna.org/viewcvs/relax?rev=21481&view=rev
Log:
Debugging of the 'TAP03' dispersion model - optimisation is now setup 
correctly.

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.html#Debugging


Modified:
    branches/relax_disp/specific_analyses/relax_disp/optimisation.py

Modified: branches/relax_disp/specific_analyses/relax_disp/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/optimisation.py?rev=21481&r1=21480&r2=21481&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/optimisation.py 
(original)
+++ branches/relax_disp/specific_analyses/relax_disp/optimisation.py Sun Nov 
17 13:43:25 2013
@@ -37,7 +37,7 @@
 from multi import Memo, Result_command, Slave_command
 from specific_analyses.relax_disp.disp_data import loop_exp_frq_point, 
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, 
return_value_from_frq_index
 from specific_analyses.relax_disp.parameters import assemble_param_vector, 
disassemble_param_vector, linear_constraints, loop_parameters, 
param_conversion, param_num
-from specific_analyses.relax_disp.variables import MODEL_CR72, 
MODEL_CR72_FULL, MODEL_DPL94, MODEL_LIST_CPMG_NUM, MODEL_LM63, MODEL_M61, 
MODEL_M61B, MODEL_MMQ_2SITE, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_TP02
+from specific_analyses.relax_disp.variables import MODEL_CR72, 
MODEL_CR72_FULL, MODEL_DPL94, MODEL_LIST_CPMG_NUM, MODEL_LM63, MODEL_M61, 
MODEL_M61B, MODEL_MMQ_2SITE, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_TAP03, 
MODEL_TP02
 from target_functions.relax_disp import Dispersion
 
 
@@ -289,7 +289,7 @@
             self.A, self.b = linear_constraints(spins=spins, 
scaling_matrix=scaling_matrix)
 
         # Test if the spectrometer frequencies have been set.
-        if spins[0].model in [MODEL_LM63, MODEL_CR72, MODEL_CR72_FULL, 
MODEL_M61, MODEL_TP02, MODEL_MP05] and not hasattr(cdp, 'spectrometer_frq'):
+        if spins[0].model in [MODEL_LM63, MODEL_CR72, MODEL_CR72_FULL, 
MODEL_M61, MODEL_TP02, MODEL_TAP03, MODEL_MP05] and not hasattr(cdp, 
'spectrometer_frq'):
             raise RelaxError("The spectrometer frequency information has not 
been specified.")
 
         # The R2eff/R1rho data.
@@ -297,7 +297,7 @@
 
         # The offset and R1 data for R1rho off-resonance models.
         self.chemical_shifts, self.offsets, self.tilt_angles, self.r1 = 
None, None, None, None
-        if spins[0].model in [MODEL_DPL94, MODEL_TP02, MODEL_MP05, 
MODEL_NS_R1RHO_2SITE]:
+        if spins[0].model in [MODEL_DPL94, MODEL_TP02, MODEL_TAP03, 
MODEL_MP05, MODEL_NS_R1RHO_2SITE]:
             self.chemical_shifts, self.offsets, self.tilt_angles = 
return_offset_data(spins=spins, spin_ids=spin_ids, fields=fields, 
field_count=len(fields))
             self.r1 = return_r1_data(spins=spins, spin_ids=spin_ids, 
fields=fields, field_count=len(fields), sim_index=sim_index)