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)
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