r22094 - in /branches/double_rotor: ./ specific_analyses/noe/main.py -- January 31, 2014 - 11:27

Author: bugman
Date: Fri Jan 31 11:26:59 2014
New Revision: 22094

URL: http://svn.gna.org/viewcvs/relax?rev=22094&view=rev
Log:
Merged revisions 22091-22092 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r22091 | bugman | 2014-01-31 11:26:09 +0100 (Fri, 31 Jan 2014) | 7 lines
  
  Another fix for the NOE analysis for when replicated spectra have been 
collected.
  
  Variance averaging rather than error averaging is now used for the peak 
intensity errors.  This is
  important if the errors for each replicated spectra are different - a case 
which is rarely
  encountered as the replicates are almost always used to determine one error 
for all the replicates.
........
  r22092 | bugman | 2014-01-31 11:26:25 +0100 (Fri, 31 Jan 2014) | 3 lines
  
  Copyright notice update.
........

Modified:
    branches/double_rotor/   (props changed)
    branches/double_rotor/specific_analyses/noe/main.py

Propchange: branches/double_rotor/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Fri Jan 31 11:26:59 2014
@@ -1,1 +1,1 @@
-/trunk:1-22090
+/trunk:1-22093

Modified: branches/double_rotor/specific_analyses/noe/main.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/specific_analyses/noe/main.py?rev=22094&r1=22093&r2=22094&view=diff
==============================================================================
--- branches/double_rotor/specific_analyses/noe/main.py (original)
+++ branches/double_rotor/specific_analyses/noe/main.py Fri Jan 31 11:26:59 
2014
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2004-2013 Edward d'Auvergne                                  
 #
+# Copyright (C) 2004-2014 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax (http://www.nmr-relax.com).         
 #
 #                                                                            
 #
@@ -118,37 +118,37 @@
             if not spin.select:
                 continue
 
-            # Average intensities (if required).
+            # Average intensities and squared errors (if required).
             sat = 0.0
-            sat_err = 0.0
+            sat_err2 = 0.0
             sat_count = 0
             ref = 0.0
-            ref_err = 0.0
+            ref_err2 = 0.0
             ref_count = 0
             for id in cdp.spectrum_ids:
                 # Sat spectra.
                 if cdp.spectrum_type[id] == 'sat':
                     sat += spin.intensities[id]
-                    sat_err += spin.intensity_err[id]
+                    sat_err2 += spin.intensity_err[id]**2
                     sat_count += 1
 
                 # Ref spectra.
                 if cdp.spectrum_type[id] == 'ref':
                     ref += spin.intensities[id]
-                    ref_err += spin.intensity_err[id]
+                    ref_err2 += spin.intensity_err[id]**2
                     ref_count += 1
 
-            # Average the values.
+            # Average the values and errors (variance averaging).
             sat = sat / sat_count
-            sat_err = sat_err / sat_count
+            sat_err2 = sat_err2 / sat_count
             ref = ref / ref_count
-            ref_err = ref_err / ref_count
+            ref_err2 = ref_err2 / ref_count
 
             # Calculate the NOE.
             spin.noe = sat / ref
 
             # Calculate the error.
-            spin.noe_err = sqrt((sat_err * ref)**2 + (ref_err * sat)**2) / 
ref**2
+            spin.noe_err = sqrt(sat_err2 * ref**2 + ref_err2 * sat**2) / 
ref**2
 
 
     def overfit_deselect(self, data_check=True, verbose=True):