r12719 - /branches/relax_data/specific_fns/model_free/mf_minimise.py -- March 02, 2011 - 15:29

Author: bugman
Date: Wed Mar  2 15:29:00 2011
New Revision: 12719

URL: http://svn.gna.org/viewcvs/relax?rev=12719&view=rev
Log:
Fixes for the setting up of model-free optimisation.


Modified:
    branches/relax_data/specific_fns/model_free/mf_minimise.py

Modified: branches/relax_data/specific_fns/model_free/mf_minimise.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_data/specific_fns/model_free/mf_minimise.py?rev=12719&r1=12718&r2=12719&view=diff
==============================================================================
--- branches/relax_data/specific_fns/model_free/mf_minimise.py (original)
+++ branches/relax_data/specific_fns/model_free/mf_minimise.py Wed Mar  2 
15:29:00 2011
@@ -829,7 +829,7 @@
         @type spin:             SpinContainer instance
         @keyword sim_index:     The optional MC simulation index.
         @type sim_index:        int
-        @return:                An insane tuple.  The full tuple is 
(ri_data, ri_data_err, equations, param_types, param_values, r, csa, num_frq, 
frq, num_ri, remap_table, noe_r1_table, ri_labels, num_params, 
xh_unit_vectors, diff_type, diff_params)
+        @return:                An insane tuple.  The full tuple is 
(ri_data, ri_data_err, equations, param_types, param_values, r, csa, num_frq, 
frq, num_ri, remap_table, noe_r1_table, ri_types, num_params, 
xh_unit_vectors, diff_type, diff_params)
         @rtype:                 tuple
         """
 
@@ -846,7 +846,7 @@
         num_ri = []
         remap_table = []
         noe_r1_table = []
-        ri_labels = []
+        ri_types = []
         gx = []
         gh = []
         num_params = []
@@ -870,7 +870,7 @@
             num_ri = [1]
             remap_table = [[0]]
             noe_r1_table = [[None]]
-            ri_labels = [[min_options[1]]]
+            ri_types = [[min_options[2]]]
             gx = [return_gyromagnetic_ratio(spin.heteronuc_type)]
             gh = [return_gyromagnetic_ratio(spin.proton_type)]
             if model_type != 'local_tm' and cdp.diff_tensor.type != 'sphere':
@@ -912,7 +912,7 @@
                 ri_data_err.append(data[1])
                 num_frq.append(data[2])
                 num_ri.append(data[3])
-                ri_labels.append(data[4])
+                ri_types.append(data[4])
                 frq.append(data[5])
                 remap_table.append(data[6])
                 noe_r1_table.append(data[7])
@@ -976,7 +976,7 @@
             diff_params = [spin.local_tm]
 
         # Return all the data.
-        return ri_data, ri_data_err, equations, param_types, param_values, 
r, csa, num_frq, frq, num_ri, remap_table, noe_r1_table, ri_labels, gx, gh, 
num_params, xh_unit_vectors, diff_type, diff_params
+        return ri_data, ri_data_err, equations, param_types, param_values, 
r, csa, num_frq, frq, num_ri, remap_table, noe_r1_table, ri_types, gx, gh, 
num_params, xh_unit_vectors, diff_type, diff_params
 
 
     def _relax_data_opt_structs(self, spin, sim_index=None):
@@ -1470,13 +1470,13 @@
             h_count = 0
 
             # Get the data for minimisation.
-            ri_data, ri_data_err, equations, param_types, param_values, r, 
csa, num_frq, frq, num_ri, remap_table, noe_r1_table, ri_labels, gx, gh, 
num_params, xh_unit_vectors, diff_type, diff_params = 
self._minimise_data_setup(model_type, min_algor, num_data_sets, min_options, 
spin=spin, sim_index=sim_index)
+            ri_data, ri_data_err, equations, param_types, param_values, r, 
csa, num_frq, frq, num_ri, remap_table, noe_r1_table, ri_types, gx, gh, 
num_params, xh_unit_vectors, diff_type, diff_params = 
self._minimise_data_setup(model_type, min_algor, num_data_sets, min_options, 
spin=spin, sim_index=sim_index)
 
 
             # Initialise the function to minimise.
             ######################################
 
-            self.mf = Mf(init_params=param_vector, model_type=model_type, 
diff_type=diff_type, diff_params=diff_params, scaling_matrix=scaling_matrix, 
num_spins=num_spins, equations=equations, param_types=param_types, 
param_values=param_values, relax_data=ri_data, errors=ri_data_err, 
bond_length=r, csa=csa, num_frq=num_frq, frq=frq, num_ri=num_ri, 
remap_table=remap_table, noe_r1_table=noe_r1_table, ri_labels=ri_labels, 
gx=gx, gh=gh, h_bar=h_bar, mu0=mu0, num_params=num_params, 
vectors=xh_unit_vectors)
+            self.mf = Mf(init_params=param_vector, model_type=model_type, 
diff_type=diff_type, diff_params=diff_params, scaling_matrix=scaling_matrix, 
num_spins=num_spins, equations=equations, param_types=param_types, 
param_values=param_values, relax_data=ri_data, errors=ri_data_err, 
bond_length=r, csa=csa, num_frq=num_frq, frq=frq, num_ri=num_ri, 
remap_table=remap_table, noe_r1_table=noe_r1_table, ri_labels=ri_types, 
gx=gx, gh=gh, h_bar=h_bar, mu0=mu0, num_params=num_params, 
vectors=xh_unit_vectors)
 
 
             # Setup the minimisation algorithm when constraints are present.