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"
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