r26040 - /branches/frame_order_cleanup/specific_analyses/frame_order/api.py -- September 25, 2014 - 13:26

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)