r14833 - in /1.3/generic_fns: pcs.py rdc.py -- October 12, 2011 - 14:21

Author: bugman
Date: Wed Oct 12 14:21:02 2011
New Revision: 14833

URL: http://svn.gna.org/viewcvs/relax?rev=14833&view=rev
Log:
The RDC and PCS Q factors for each alignment is now stored as a dictionary in 
the relax data store.


Modified:
    1.3/generic_fns/pcs.py
    1.3/generic_fns/rdc.py

Modified: 1.3/generic_fns/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/pcs.py?rev=14833&r1=14832&r2=14833&view=diff
==============================================================================
--- 1.3/generic_fns/pcs.py (original)
+++ 1.3/generic_fns/pcs.py Wed Oct 12 14:21:02 2011
@@ -338,8 +338,8 @@
         warn(RelaxWarning("No PCS data exists, Q factors cannot be 
calculated."))
         return
 
-    # Q-factor list.
-    cdp.q_factors_pcs = []
+    # Q-factor dictionary.
+    cdp.q_factors_pcs = {}
 
     # Loop over the alignments.
     for align_id in cdp.pcs_ids:
@@ -378,9 +378,7 @@
         # The Q-factor for the alignment.
         if pcs2_sum:
             Q = sqrt(sse / pcs2_sum)
-        else:
-            Q = None
-        cdp.q_factors_pcs.append(Q)
+            cdp.q_factors_pcs[align_id] = Q
 
         # Warnings (and then exit).
         if not spin_count:
@@ -395,8 +393,8 @@
 
     # The total Q-factor.
     cdp.q_pcs = 0.0
-    for Q in cdp.q_factors_pcs:
-        cdp.q_pcs = cdp.q_pcs + Q**2
+    for id in cdp.q_factors_pcs:
+        cdp.q_pcs = cdp.q_pcs + cdp.q_factors_pcs[id]**2
     cdp.q_pcs = cdp.q_pcs / len(cdp.q_factors_pcs)
     cdp.q_pcs = sqrt(cdp.q_pcs)
 

Modified: 1.3/generic_fns/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/rdc.py?rev=14833&r1=14832&r2=14833&view=diff
==============================================================================
--- 1.3/generic_fns/rdc.py (original)
+++ 1.3/generic_fns/rdc.py Wed Oct 12 14:21:02 2011
@@ -265,9 +265,9 @@
         warn(RelaxWarning("No RDC data exists, Q factors cannot be 
calculated."))
         return
 
-    # Q-factor list.
-    cdp.q_factors_rdc = []
-    cdp.q_factors_rdc_norm2 = []
+    # Q-factor dictonaries.
+    cdp.q_factors_rdc = {}
+    cdp.q_factors_rdc_norm2 = {}
 
     # Loop over the alignments.
     for align_id in cdp.rdc_ids:
@@ -344,16 +344,16 @@
 
         # 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))
+        cdp.q_factors_rdc[align_id] = Q
+        cdp.q_factors_rdc_norm2[align_id] = 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
-    for Q in cdp.q_factors_rdc_norm2:
-        cdp.q_rdc_norm2 = cdp.q_rdc_norm2 + Q**2
+    for id in cdp.q_factors_rdc:
+        cdp.q_rdc = cdp.q_rdc + cdp.q_factors_rdc[id]**2
+    for id in cdp.q_factors_rdc_norm2:
+        cdp.q_rdc_norm2 = cdp.q_rdc_norm2 + cdp.q_factors_rdc_norm2[id]**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))