r17294 - /branches/frame_order_testing/specific_fns/frame_order.py -- July 23, 2012 - 12:03

Author: bugman
Date: Mon Jul 23 12:03:51 2012
New Revision: 17294

URL: http://svn.gna.org/viewcvs/relax?rev=17294&view=rev
Log:
Added some print outs for the frame order target function set up.

This make the optimisation more informative, giving feedback to the user 
about the integration
method, the precision, and the base data used.


Modified:
    branches/frame_order_testing/specific_fns/frame_order.py

Modified: branches/frame_order_testing/specific_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/frame_order.py?rev=17294&r1=17293&r2=17294&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/frame_order.py (original)
+++ branches/frame_order_testing/specific_fns/frame_order.py Mon Jul 23 
12:03:51 2012
@@ -30,6 +30,7 @@
 from numpy import arccos, array, dot, eye, float64, identity, ones, 
transpose, zeros
 from numpy.linalg import inv
 from re import search
+import sys
 from warnings import warn
 
 # relax module imports.
@@ -1267,6 +1268,19 @@
         # The number of integration points.
         if not hasattr(cdp, 'num_int_pts'):
             cdp.num_int_pts = 200000
+
+        # Print outs.
+        if cdp.quad_int:
+            sys.stdout.write("Numerical integration via Scipy quadratic 
integration.\n")
+        else:
+            sys.stdout.write("Numerical integration via the quasi-random 
Sobol' sequence.\n")
+            sys.stdout.write("Number of integration points: %s\n" % 
cdp.num_int_pts)
+        base_data = []
+        if rdcs != None:
+            base_data.append("RDCs")
+        if pcs != None:
+            base_data.append("PCSs")
+        sys.stdout.write("Base data: %s\n" % repr(base_data))
 
         # Set up the optimisation function.
         target = 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=pcs_atoms, temp=temp, 
frq=frq, paramag_centre=paramag_centre, scaling_matrix=scaling_matrix, 
pivot=pivot, pivot_opt=pivot_opt, num_int_pts=cdp.num_int_pts, 
quad_int=cdp.quad_int)