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
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