r22682 - in /trunk/specific_analyses/frame_order: api.py data.py optimisation.py -- April 10, 2014 - 16:27

Author: bugman
Date: Thu Apr 10 16:27:33 2014
New Revision: 22682

URL: http://svn.gna.org/viewcvs/relax?rev=22682&view=rev
Log:
Clean up of the base_data_types() frame order function and it use.

The propagation of the data type list around the frame order code is now 
greatly reduced.  And the
alignment tensors and NOESY data have been removed from the base_data_types() 
function - these are
not used.


Modified:
    trunk/specific_analyses/frame_order/api.py
    trunk/specific_analyses/frame_order/data.py
    trunk/specific_analyses/frame_order/optimisation.py

Modified: trunk/specific_analyses/frame_order/api.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/api.py?rev=22682&r1=22681&r2=22682&view=diff
==============================================================================
--- trunk/specific_analyses/frame_order/api.py  (original)
+++ trunk/specific_analyses/frame_order/api.py  Thu Apr 10 16:27:33 2014
@@ -40,7 +40,7 @@
 from pipe_control.rdc import check_rdcs
 from specific_analyses.api_base import API_base
 from specific_analyses.api_common import API_common
-from specific_analyses.frame_order.data import base_data_types, domain_moving
+from specific_analyses.frame_order.data import domain_moving
 from specific_analyses.frame_order.optimisation import grid_row, 
store_bc_data, target_fn_setup, unpack_opt_results
 from specific_analyses.frame_order.parameter_object import Frame_order_params
 from specific_analyses.frame_order.parameters import assemble_param_vector, 
assemble_scaling_matrix, param_num, update_model
@@ -118,7 +118,7 @@
         """
 
         # Set up the target function for direct calculation.
-        model, param_vector, data_types, scaling_matrix = 
target_fn_setup(sim_index=sim_index, verbosity=verbosity)
+        model, param_vector, scaling_matrix = 
target_fn_setup(sim_index=sim_index, verbosity=verbosity)
 
         # Make a single function call.  This will cause back calculation and 
the data will be stored in the class instance.
         chi2 = model.func(param_vector)
@@ -566,7 +566,7 @@
         """
 
         # Set up the target function for direct calculation.
-        model, param_vector, data_types, scaling_matrix = 
target_fn_setup(sim_index=sim_index, verbosity=verbosity, scaling=scaling)
+        model, param_vector, scaling_matrix = 
target_fn_setup(sim_index=sim_index, verbosity=verbosity, scaling=scaling)
 
         # Constraints not implemented yet.
         if constraints:

Modified: trunk/specific_analyses/frame_order/data.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/data.py?rev=22682&r1=22681&r2=22682&view=diff
==============================================================================
--- trunk/specific_analyses/frame_order/data.py (original)
+++ trunk/specific_analyses/frame_order/data.py Thu Apr 10 16:27:33 2014
@@ -34,8 +34,6 @@
     The base data types can include::
         - 'rdc', residual dipolar couplings.
         - 'pcs', pseudo-contact shifts.
-        - 'noesy', NOE restraints.
-        - 'tensor', alignment tensors.
 
     @return:    A list of all the base data types.
     @rtype:     list of str
@@ -56,13 +54,9 @@
             list.append('pcs')
             break
 
-    # Alignment tensor search.
-    if not ('rdc' in list or 'pcs' in list) and hasattr(cdp, 
'align_tensors'):
-        list.append('tensor')
-
     # No data is present.
     if not list:
-        raise RelaxError("Neither RDCs, PCSs nor alignment tensor data is 
present.")
+        raise RelaxError("Neither RDCs nor PCSs are present.")
 
     # Return the list.
     return list

Modified: trunk/specific_analyses/frame_order/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/optimisation.py?rev=22682&r1=22681&r2=22682&view=diff
==============================================================================
--- trunk/specific_analyses/frame_order/optimisation.py (original)
+++ trunk/specific_analyses/frame_order/optimisation.py Thu Apr 10 16:27:33 
2014
@@ -721,7 +721,7 @@
     target = frame_order.Frame_order(model=cdp.model, 
init_params=param_vector, full_tensors=full_tensors, 
full_in_ref_frame=full_in_ref_frame, rdcs=rdcs, rdc_errors=rdc_err, 
rdc_weights=rdc_weight, rdc_vect=rdc_vect, dip_const=rdc_const, pcs=pcs, 
pcs_errors=pcs_err, pcs_weights=pcs_weight, atomic_pos=atomic_pos, temp=temp, 
frq=frq, paramag_centre=paramag_centre, scaling_matrix=scaling_matrix, 
com=com, ave_pos_pivot=ave_pos_pivot, ave_pos_piv_sync=ave_pos_piv_sync, 
translation_opt=translation_opt, pivot=pivot, pivot2=pivot2, 
pivot_opt=pivot_opt, num_int_pts=cdp.num_int_pts, quad_int=cdp.quad_int)
 
     # Return the data.
-    return target, param_vector, data_types, scaling_matrix
+    return target, param_vector, scaling_matrix
 
 
 def unpack_opt_results(results, scaling=False, scaling_matrix=None, 
sim_index=None):