r8901 - /1.3/specific_fns/n_state_model.py -- March 04, 2009 - 15:37

Author: bugman
Date: Wed Mar  4 15:37:49 2009
New Revision: 8901

URL: http://svn.gna.org/viewcvs/relax?rev=8901&view=rev
Log:
Both Q-factors are now being calculated.


Modified:
    1.3/specific_fns/n_state_model.py

Modified: 1.3/specific_fns/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/n_state_model.py?rev=8901&r1=8900&r2=8901&view=diff
==============================================================================
--- 1.3/specific_fns/n_state_model.py (original)
+++ 1.3/specific_fns/n_state_model.py Wed Mar  4 15:37:49 2009
@@ -730,6 +730,7 @@
 
         # Q-factor list.
         cdp.q_factors_rdc = []
+        cdp.q_factors_rdc_norm2 = []
 
         # Loop over the alignments.
         for i in xrange(len(cdp.align_tensors)):
@@ -779,13 +780,17 @@
             # The Q-factor for the alignment.
             Q = sqrt(sse / N / norm)
             cdp.q_factors_rdc.append(Q)
+            cdp.q_factors_rdc_norm2.append(sqrt(sse / D2_sum))
 
         # The total Q-factor.
         cdp.q_rdc = 0.0
+        cdp.q_rdc_norm2 = 0.0
         for Q in cdp.q_factors_rdc:
             cdp.q_rdc = cdp.q_rdc + Q**2
-        cdp.q_rdc = cdp.q_rdc / len(cdp.q_factors_rdc)
-        cdp.q_rdc = sqrt(cdp.q_rdc)
+        for Q in cdp.q_factors_rdc_norm2:
+            cdp.q_rdc_norm2 = cdp.q_rdc_norm2 + Q**2
+        cdp.q_rdc = sqrt(cdp.q_rdc / len(cdp.q_factors_rdc))
+        cdp.q_rdc_norm2 = sqrt(cdp.q_rdc_norm2 / 
len(cdp.q_factors_rdc_norm2))
 
 
     def __q_factors_pcs(self):