r25841 - /branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py -- September 14, 2014 - 15:51

Author: bugman
Date: Sun Sep 14 15:51:45 2014
New Revision: 25841

URL: http://svn.gna.org/viewcvs/relax?rev=25841&view=rev
Log:
Fix for the frame order count_sobol_points() function.

The checks for the model, parameter and domain set up must come first, before 
cdp.model is accessed.
Otherwise the frame_order.num_int_pts user function will often fail.


Modified:
    branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=25841&r1=25840&r2=25841&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
(original)
+++ 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
Sun Sep 14 15:51:45 2014
@@ -65,6 +65,14 @@
     # Printout.
     print("Sobol' quasi-random integration point counting for the current 
parameter values.")
 
+    # Checks.
+    if not check_model(escalate=1):
+        return
+    if not check_parameters(escalate=1):
+        return
+    if not check_domain(escalate=1):
+        return
+
     # Handle the rigid model.
     if cdp.model == MODEL_RIGID:
         print("\nSobol' quasi-random integration points are not used for the 
rigid frame order model.")
@@ -72,14 +80,6 @@
 
     # Set up the target function, if required.
     if target_fn == None:
-        # Checks.
-        if not check_model(escalate=1):
-            return
-        if not check_parameters(escalate=1):
-            return
-        if not check_domain(escalate=1):
-            return
-
         # Set up the data structures for the target function.
         param_vector, full_tensors, full_in_ref_frame, rdcs, rdc_err, 
rdc_weight, rdc_vect, rdc_const, pcs, pcs_err, pcs_weight, atomic_pos, temp, 
frq, paramag_centre, com, ave_pos_pivot, pivot, pivot_opt = 
target_fn_data_setup(verbosity=0, unset_fail=True)