Author: bugman
Date: Wed Jan 15 16:59:09 2014
New Revision: 21995
URL: http://svn.gna.org/viewcvs/relax?rev=21995&view=rev
Log:
Improvements and addition of many links to the
lib.dispersion.ns_cpmg_2site_expanded API documentation.
This is for the API documentation at:
http://www.nmr-relax.com/api/3.1/lib.dispersion.ns_cpmg_2site_expanded-module.html.
Modified:
trunk/lib/dispersion/ns_cpmg_2site_expanded.py
Modified: trunk/lib/dispersion/ns_cpmg_2site_expanded.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/dispersion/ns_cpmg_2site_expanded.py?rev=21995&r1=21994&r2=21995&view=diff
==============================================================================
--- trunk/lib/dispersion/ns_cpmg_2site_expanded.py (original)
+++ trunk/lib/dispersion/ns_cpmg_2site_expanded.py Wed Jan 15 16:59:09 2014
@@ -5,7 +5,7 @@
# Copyright (C) 2010-2013 Paul Schanda (https://gna.org/users/pasa)
#
# Copyright (C) 2013 Mathilde Lescanne
#
# Copyright (C) 2013 Dominique Marion
#
-# Copyright (C) 2013 Edward d'Auvergne
#
+# Copyright (C) 2013-2014 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
@@ -25,26 +25,33 @@
###############################################################################
# Module docstring.
-"""This function performs a numerical fit of 2-site Bloch-McConnell
equations for CPMG-type experiments.
+"""The numerical fit of 2-site Bloch-McConnell equations for CPMG-type
experiments, the U{NS CPMG 2-site
expanded<http://wiki.nmr-relax.com/NS_CPMG_2-site_expanded>} model.
+
+Description
+===========
This function is exact, just as the explicit Bloch-McConnell numerical
treatments. It comes from a Maple derivation based on the Bloch-McConnell
equations. It is much faster than the numerical Bloch-McConnell solution.
It was derived by Nikolai Skrynnikov and is provided with his permission.
-The code originates as optimization function number 5 from the
fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and
Dominique Marion (see
http://thread.gmane.org/gmane.science.nmr.relax.devel/4138,
https://gna.org/task/?7712#comment2 and
https://gna.org/support/download.php?file_id=18262).
+
+Code origin
+===========
+
+The code originates as optimization function number 5 from the
fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and
Dominique Marion (see
U{http://thread.gmane.org/gmane.science.nmr.relax.devel/4138},
U{https://gna.org/task/?7712#comment2} and
U{https://gna.org/support/download.php?file_id=18262}).
Links to the copyright licensing agreements from all authors are:
- - Nikolai Skrynnikov,
http://article.gmane.org/gmane.science.nmr.relax.devel/4279
- - Martin Tollinger,
http://article.gmane.org/gmane.science.nmr.relax.devel/4276
- - Paul Schanda,
http://article.gmane.org/gmane.science.nmr.relax.devel/4271
- - Mathilde Lescanne,
http://article.gmane.org/gmane.science.nmr.relax.devel/4138
- - Dominique Marion,
http://article.gmane.org/gmane.science.nmr.relax.devel/4157
+ - Nikolai Skrynnikov,
U{http://article.gmane.org/gmane.science.nmr.relax.devel/4279},
+ - Martin Tollinger,
U{http://article.gmane.org/gmane.science.nmr.relax.devel/4276},
+ - Paul Schanda,
U{http://article.gmane.org/gmane.science.nmr.relax.devel/4271},
+ - Mathilde Lescanne,
U{http://article.gmane.org/gmane.science.nmr.relax.devel/4138},
+ - Dominique Marion,
U{http://article.gmane.org/gmane.science.nmr.relax.devel/4157}.
The complex path of the code from the original Maple to relax can be
described as:
- - p3.analytical (Maple input text file at
https://gna.org/task/?7712#comment8),
+ - p3.analytical (Maple input text file at
U{https://gna.org/task/?7712#comment8}),
- Automatically generated FORTRAN,
- - Manually converted to Matlab by Nikolai (sim_all.tar at
https://gna.org/task/?7712#comment5)
- - Manually converted to Python by Paul, Mathilde, and Dominique
(fitting_main.py at https://gna.org/task/?7712#comment1)
+ - Manually converted to Matlab by Nikolai (sim_all.tar at
U{https://gna.org/task/?7712#comment5})
+ - Manually converted to Python by Paul, Mathilde, and Dominique
(fitting_main.py at U{https://gna.org/task/?7712#comment1})
- Converted into Python code for relax (here).
For reference, the original Maple script written by Nikolai for the
expansion of the equations is::
@@ -215,6 +222,16 @@
residual=sum(sum((y-Rcalc).^2));
rms=sqrt(residual/(size(y,1)*size(y,2)));
end
+
+
+Links
+=====
+
+More information on the NS CPMG 2-site expanded model can be found in the:
+
+ - U{relax wiki<http://wiki.nmr-relax.com/NS_CPMG_2-site_expanded>},
+ - U{relax
manual<http://www.nmr-relax.com/manual/NS_2_site_expanded_CPMG_model.html>},
+ - U{relaxation dispersion page of the relax
website<http://www.nmr-relax.com/analyses/relaxation_dispersion.html#NS_CPMG_2-site_expanded>}.
"""
# Dependency check module.
r21995 - /trunk/lib/dispersion/ns_cpmg_2site_expanded.py