r22093 - in /branches/double_rotor: ./ specific_analyses/noe/main.py -- January 31, 2014 - 11:26

Author: bugman
Date: Fri Jan 31 11:26:30 2014
New Revision: 22093

URL: http://svn.gna.org/viewcvs/relax?rev=22093&view=rev
Log:
Merged revisions 22090 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r22090 | bugman | 2014-01-31 10:55:20 +0100 (Fri, 31 Jan 2014) | 9 lines
  
  Better support for replicated spectra in the NOE analysis.
  
  The saturated and reference peak intensity and error are now properly 
averaged.  Previously
  averaging was not used as the number of replicates N are cancelled in the 
ratios used for the NOE
  and error calculation.  However this fails when the number of replicates 
for the saturated spectrum
  does not match the number of replicates for the reference spectrum.  Now 
any data combination is
  possible.
........

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 11:26:30 2014
@@ -1,1 +1,1 @@
-/trunk:1-22080,22082-22084,22088
+/trunk:1-22090

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=22093&r1=22092&r2=22093&view=diff
==============================================================================
--- branches/double_rotor/specific_analyses/noe/main.py (original)
+++ branches/double_rotor/specific_analyses/noe/main.py Fri Jan 31 11:26:30 
2014
@@ -121,18 +121,28 @@
             # Average intensities (if required).
             sat = 0.0
             sat_err = 0.0
+            sat_count = 0
             ref = 0.0
             ref_err = 0.0
+            ref_count = 0
             for id in cdp.spectrum_ids:
                 # Sat spectra.
                 if cdp.spectrum_type[id] == 'sat':
-                    sat = sat + spin.intensities[id]
-                    sat_err = sat_err + spin.intensity_err[id]
+                    sat += spin.intensities[id]
+                    sat_err += spin.intensity_err[id]
+                    sat_count += 1
 
                 # Ref spectra.
                 if cdp.spectrum_type[id] == 'ref':
-                    ref = ref + spin.intensities[id]
-                    ref_err = ref_err + spin.intensity_err[id]
+                    ref += spin.intensities[id]
+                    ref_err += spin.intensity_err[id]
+                    ref_count += 1
+
+            # Average the values.
+            sat = sat / sat_count
+            sat_err = sat_err / sat_count
+            ref = ref / ref_count
+            ref_err = ref_err / ref_count
 
             # Calculate the NOE.
             spin.noe = sat / ref