r10845 - /1.3/sample_scripts/stereochem_analysis.py -- February 23, 2010 - 11:15

Author: bugman
Date: Tue Feb 23 11:15:31 2010
New Revision: 10845

URL: http://svn.gna.org/viewcvs/relax?rev=10845&view=rev
Log:
Added a 6th stage to the stereochemistry analysis script.

This is the ordering of all ensembles using a combined Q-factor.


Modified:
    1.3/sample_scripts/stereochem_analysis.py

Modified: 1.3/sample_scripts/stereochem_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/stereochem_analysis.py?rev=10845&r1=10844&r2=10845&view=diff
==============================================================================
--- 1.3/sample_scripts/stereochem_analysis.py (original)
+++ 1.3/sample_scripts/stereochem_analysis.py Tue Feb 23 11:15:31 2010
@@ -42,6 +42,17 @@
     4.  The RDC Q-factor analysis.
 
     5.  Generation of Grace graphs.
+
+    6.  Final ordering of ensembles using the combined RDC and NOE 
Q-factors, whereby the NOE
+    Q-factor is defined as::
+
+        Q^2 = U / sum(NOE_i^2),
+
+    where U is the quadratic flat bottom well potential - the NOE violation 
in Angstrom^2. The
+    denominator is the sum of all squared NOEs - this must be given as the 
value of NOE_NORM.  The
+    combined Q is given by::
+
+        Q_total^2 = Q_NOE^2 + Q_RDC^2.
 """
 
 # relax module imports.