r25896 - /branches/frame_order_cleanup/user_functions/frame_order.py -- September 17, 2014 - 17:55

Author: bugman
Date: Wed Sep 17 17:55:01 2014
New Revision: 25896

URL: http://svn.gna.org/viewcvs/relax?rev=25896&view=rev
Log:
Editing of the docstring of the frame_order.sobol_setup user function.


Modified:
    branches/frame_order_cleanup/user_functions/frame_order.py

Modified: branches/frame_order_cleanup/user_functions/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/user_functions/frame_order.py?rev=25896&r1=25895&r2=25896&view=diff
==============================================================================
--- branches/frame_order_cleanup/user_functions/frame_order.py  (original)
+++ branches/frame_order_cleanup/user_functions/frame_order.py  Wed Sep 17 
17:55:01 2014
@@ -359,16 +359,19 @@
 )
 # Description.
 uf.desc.append(Desc_container())
-uf.desc[-1].add_paragraph("This allows the maximum number of integration 
points N used during the Frame Order target function optimisation to be 
specified.  This is used in the quasi-random Sobol' sequence for the 
numerical integration of the PCS.  The symbols used to describe the algorithm 
are:")
-uf.desc[-1].add_list_element("N, the maximum number of Sobol' integration 
points.")
-uf.desc[-1].add_list_element("Ov, the oversampling factor.")
-uf.desc[-1].add_list_element("M, the number of dimensions or torsion-tilt 
angles used in the system.")
-uf.desc[-1].add_paragraph("The algorithm used for uniformly sampling the 
motional space is:")
-uf.desc[-1].add_list_element("Generate the Sobol' sequence.  The number of 
points is oversampled as N * Ov * 10**M.")
+uf.desc[-1].add_paragraph("This allows the maximum number of integration 
points N used during the frame order target function optimisation to be 
specified.  This is used in the quasi-random Sobol' sequence for the 
numerical integration of the PCS.  The formula used to find the total number 
of Sobol' points is:")
+uf.desc[-1].add_verbatim("""
+    total_num = N * Ov * 10**M,
+""")
+uf.desc[-1].add_paragraph("where:")
+uf.desc[-1].add_list_element("N is the maximum number of Sobol' integration 
points,")
+uf.desc[-1].add_list_element("Ov is the oversampling factor.")
+uf.desc[-1].add_list_element("M is the number of dimensions or torsion-tilt 
angles used in the system.")
+uf.desc[-1].add_paragraph("The aim of the oversampling is to try to reach 
the maximum number of points.  However if the system is not very dynamic, the 
maximum number of points may not be reached.  In this case, simply increase 
the oversampling factor.  The algorithm used for uniformly sampling the 
motional space is:")
+uf.desc[-1].add_list_element("Generate the Sobol' sequence for the total 
number of points.")
 uf.desc[-1].add_list_element("Convert all points to the torsion-tilt angle 
system.")
 uf.desc[-1].add_list_element("Skip all Sobol' points with angles greater 
than the current parameter values.")
-uf.desc[-1].add_list_element("Terminate the loop over the Sobol' points for 
calculating the PCS once the maximum number of points has been reached.")
-uf.desc[-1].add_paragraph("The aim of the oversampling is to try to reach 
the maximum number of points.  However if the system is not very dynamic, the 
maximum number of points may not be reached.  In this case, simply increase 
the oversampling factor.")
+uf.desc[-1].add_list_element("Terminate the loop over the Sobol' points once 
the maximum number of points has been reached.")
 uf.backend = sobol_setup
 uf.menu_text = "&sobol_setup"
 uf.gui_icon = "oxygen.actions.edit-rename"