r25995 - in /branches/frame_order_cleanup/specific_analyses/frame_order: api.py optimisation.py -- September 24, 2014 - 10:25

Author: bugman
Date: Wed Sep 24 10:25:13 2014
New Revision: 25995

URL: http://svn.gna.org/viewcvs/relax?rev=25995&view=rev
Log:
Fixes for the missing cdp.quad_int flag.

If the cdp.quad_int flag is missing, this is now set to False before setting 
up the target function
class.  The previous behaviour was that the frame_order.quad_int user 
function must be called prior
to optimisation.  Now it is optional for turning this flag on and off.


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

Modified: branches/frame_order_cleanup/specific_analyses/frame_order/api.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/api.py?rev=25995&r1=25994&r2=25995&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/api.py   
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/api.py   Wed 
Sep 24 10:25:13 2014
@@ -129,7 +129,9 @@
         # 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(sim_index=sim_index, verbosity=verbosity, 
unset_fail=True)
 
-        # The Sobol' integration information.
+        # The numeric integration information.
+        if not hasattr(cdp, 'quad_int'):
+            cdp.quad_int = False
         sobol_max_points, sobol_oversample = None, None
         if hasattr(cdp, 'sobol_max_points'):
             sobol_max_points = cdp.sobol_max_points
@@ -465,7 +467,9 @@
                     warn(RelaxWarning("The '%s' model parameters are not 
constrained, turning the linear constraint algorithm off." % cdp.model))
                 constraints = False
 
-        # The Sobol' integration information.
+        # The numeric integration information.
+        if not hasattr(cdp, 'quad_int'):
+            cdp.quad_int = False
         sobol_max_points, sobol_oversample = None, None
         if hasattr(cdp, 'sobol_max_points'):
             sobol_max_points = cdp.sobol_max_points
@@ -576,7 +580,9 @@
         # 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(sim_index=sim_index, verbosity=verbosity, 
unset_fail=True)
 
-        # The Sobol' integration information.
+        # The numeric integration information.
+        if not hasattr(cdp, 'quad_int'):
+            cdp.quad_int = False
         sobol_max_points, sobol_oversample = None, None
         if hasattr(cdp, 'sobol_max_points'):
             sobol_max_points = cdp.sobol_max_points

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=25995&r1=25994&r2=25995&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
(original)
+++ 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
Wed Sep 24 10:25:13 2014
@@ -87,7 +87,9 @@
         # 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)
 
-        # The Sobol' integration information.
+        # The numeric integration information.
+        if not hasattr(cdp, 'quad_int'):
+            cdp.quad_int = False
         sobol_max_points, sobol_oversample = None, None
         if hasattr(cdp, 'sobol_max_points'):
             sobol_max_points = cdp.sobol_max_points