Author: bugman
Date: Thu Sep 25 13:26:16 2014
New Revision: 26040
URL: http://svn.gna.org/viewcvs/relax?rev=26040&view=rev
Log:
Fix for the frame order specific API calculate() method.
This was caught by the Frame_order.test_opendx_map system test. The scaling
matrix was not being
specified by the dx.map user function backend and this was causing the method
to fail. Instead of
passing the non-existent scaling matrix into the target function, the argument
is simply ignored.
The scaling matrix has no effect on the minimise.calculate user function so it
is not necessary.
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/api.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=26040&r1=26039&r2=26040&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/api.py
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/api.py Thu Sep
25 13:26:16 2014
@@ -138,7 +138,7 @@
sobol_oversample = cdp.sobol_oversample
# Set up the optimisation target function class.
- target_fn = 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, dip_const=rdc_const, pcs=pcs,
pcs_errors=pcs_err, pcs_weights=pcs_weight, atomic_pos=atomic_pos, temp=temp,
frq=frq, paramag_centre=paramag_centre, scaling_matrix=scaling_matrix[0],
com=com, ave_pos_pivot=ave_pos_pivot, pivot=pivot, pivot_opt=pivot_opt,
sobol_max_points=sobol_max_points, sobol_oversample=sobol_oversample,
quad_int=cdp.quad_int)
+ target_fn = 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, dip_const=rdc_const, pcs=pcs,
pcs_errors=pcs_err, pcs_weights=pcs_weight, atomic_pos=atomic_pos, temp=temp,
frq=frq, paramag_centre=paramag_centre, com=com, ave_pos_pivot=ave_pos_pivot,
pivot=pivot, pivot_opt=pivot_opt, sobol_max_points=sobol_max_points,
sobol_oversample=sobol_oversample, quad_int=cdp.quad_int)
# Make a single function call. This will cause back calculation and
the data will be stored in the class instance.
chi2 = target_fn.func(param_vector)
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