r22090 - /trunk/specific_analyses/noe/main.py -- January 31, 2014 - 10:55

Author: bugman
Date: Fri Jan 31 10:55:20 2014
New Revision: 22090

URL: http://svn.gna.org/viewcvs/relax?rev=22090&view=rev
Log:
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:
    trunk/specific_analyses/noe/main.py

Modified: trunk/specific_analyses/noe/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/noe/main.py?rev=22090&r1=22089&r2=22090&view=diff
==============================================================================
--- trunk/specific_analyses/noe/main.py (original)
+++ trunk/specific_analyses/noe/main.py Fri Jan 31 10:55:20 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