r15107 - /branches/frame_order_testing/specific_fns/frame_order.py -- December 20, 2011 - 11:37

Author: bugman
Date: Tue Dec 20 11:37:03 2011
New Revision: 15107

URL: http://svn.gna.org/viewcvs/relax?rev=15107&view=rev
Log:
The Monte Carlo integration flag is now stored at cdp.mcint and is not set 
for the rotor model.

This allows the method to be programmatically changed.


Modified:
    branches/frame_order_testing/specific_fns/frame_order.py

Modified: branches/frame_order_testing/specific_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/frame_order.py?rev=15107&r1=15106&r2=15107&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/frame_order.py (original)
+++ branches/frame_order_testing/specific_fns/frame_order.py Tue Dec 20 
11:37:03 2011
@@ -991,6 +991,14 @@
         # Initialise the list of model parameters.
         cdp.params = []
 
+        # Scipy quadratic numerical integration.
+        if cdp.model in ['rotor']:
+            cdp.mcint = False
+
+        # Simple Monte Carlo integration.
+        else:
+            cdp.mcint = True
+
         # Update the model.
         self._update_model()
 
@@ -1106,7 +1114,7 @@
             pivot_opt = False
 
         # Set up the optimisation function.
-        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, rdc_const=rdc_const, pcs=pcs, 
pcs_errors=pcs_err, pcs_weights=pcs_weight, pcs_atoms=pcs_atoms, temp=temp, 
frq=frq, paramag_centre=paramag_centre, scaling_matrix=scaling_matrix, 
pivot=pivot, pivot_opt=pivot_opt)
+        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, rdc_const=rdc_const, pcs=pcs, 
pcs_errors=pcs_err, pcs_weights=pcs_weight, pcs_atoms=pcs_atoms, temp=temp, 
frq=frq, paramag_centre=paramag_centre, scaling_matrix=scaling_matrix, 
pivot=pivot, pivot_opt=pivot_opt, mcint=cdp.mcint)
 
         # Return the data.
         return target, param_vector, data_types, scaling_matrix