r17292 - in /branches/frame_order_testing: specific_fns/frame_order.py user_functions/frame_order.py -- July 23, 2012 - 11:29

Author: bugman
Date: Mon Jul 23 11:29:40 2012
New Revision: 17292

URL: http://svn.gna.org/viewcvs/relax?rev=17292&view=rev
Log:
Created the frame_order.num_int_pts user function for changing the 
integration precision.

This is for setting the number of integration points in the Sobol' 
quasi-random sequence used in the
target function optimisation.


Modified:
    branches/frame_order_testing/specific_fns/frame_order.py
    branches/frame_order_testing/user_functions/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=17292&r1=17291&r2=17292&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/frame_order.py (original)
+++ branches/frame_order_testing/specific_fns/frame_order.py Mon Jul 23 
11:29:40 2012
@@ -960,6 +960,20 @@
 
         # Return the data structures.
         return full_tensors, full_err, full_in_ref_frame
+
+
+    def _num_int_pts(self, num=200000):
+        """Set the number of integration points to use in the quasi-random 
Sobol' sequence.
+
+        @keyword num:   The number of integration points.
+        @type num:      int
+        """
+
+        # Test if the current data pipe exists.
+        pipes.test()
+
+        # Store the value.
+        cdp.num_int_pts = num
 
 
     def _param_num(self):

Modified: branches/frame_order_testing/user_functions/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/user_functions/frame_order.py?rev=17292&r1=17291&r2=17292&view=diff
==============================================================================
--- branches/frame_order_testing/user_functions/frame_order.py (original)
+++ branches/frame_order_testing/user_functions/frame_order.py Mon Jul 23 
11:29:40 2012
@@ -152,6 +152,30 @@
 uf.desc[-1].add_prompt("relax> frame_order.pivot(pivot=[12.067, 14.313, 
-3.2675])")
 uf.backend = frame_order_obj._pivot
 uf.menu_text = "&pivot"
+uf.wizard_image = WIZARD_IMAGE_PATH + 'frame_order.png'
+
+
+# The frame_order.num_int_pts user function.
+uf = uf_info.add_uf('frame_order.num_int_pts')
+uf.title = "Set the number of integration points used in the quasi-random 
Sobol' sequence during optimisation."
+uf.title_short = "Number of integration points."
+uf.add_keyarg(
+    name = "num",
+    default = 200000,
+    min = 3,
+    max = 10000000,
+    py_type = "int",
+    desc_short = "number of points",
+    desc = "The number of integration points to use in the Sobol' sequence 
during optimisation.",
+    wiz_element_type = "spin"
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This allows the number of integration points used 
during the Frame Order target function optimisation to be changed from the 
default.  This is used in the quasi-random Sobol' sequence for the numerical 
integration.")
+uf.backend = frame_order_obj._num_int_pts
+uf.menu_text = "&num_int_pts"
+uf.gui_icon = "oxygen.actions.edit-rename"
+uf.wizard_size = (900, 500)
 uf.wizard_image = WIZARD_IMAGE_PATH + 'frame_order.png'