r18132 - in /trunk/generic_fns: pcs.py rdc.py -- December 13, 2012 - 17:29

Author: bugman
Date: Thu Dec 13 17:29:39 2012
New Revision: 18132

URL: http://svn.gna.org/viewcvs/relax?rev=18132&view=rev
Log:
Fixes for the calculation of RDC and PCS Q factors for when fixed alignment 
tensors are present.

If a tensor is fixed, then there will be no back-calculated data.  Therefore 
instead of returning
from the function, a continue statement is used to skip just that alignment.


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

Modified: trunk/generic_fns/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/pcs.py?rev=18132&r1=18131&r2=18132&view=diff
==============================================================================
--- trunk/generic_fns/pcs.py (original)
+++ trunk/generic_fns/pcs.py Thu Dec 13 17:29:39 2012
@@ -523,11 +523,11 @@
             warn(RelaxWarning("No spins have been used in the calculation."))
             return
         if not pcs_data:
-            warn(RelaxWarning("No PCS data can be found."))
-            return
+            warn(RelaxWarning("No PCS data can be found for the alignment ID 
'%s'." % align_id))
+            continue
         if not pcs_bc_data:
-            warn(RelaxWarning("No back-calculated PCS data can be found."))
-            return
+            warn(RelaxWarning("No back-calculated PCS data can be found for 
the alignment ID '%s'." % align_id))
+            continue
 
     # The total Q-factor.
     cdp.q_pcs = 0.0

Modified: trunk/generic_fns/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/rdc.py?rev=18132&r1=18131&r2=18132&view=diff
==============================================================================
--- trunk/generic_fns/rdc.py (original)
+++ trunk/generic_fns/rdc.py Thu Dec 13 17:29:39 2012
@@ -465,11 +465,11 @@
             warn(RelaxWarning("No interatomic data containers have been used 
in the calculation."))
             return
         if not rdc_data:
-            warn(RelaxWarning("No RDC data can be found."))
-            return
+            warn(RelaxWarning("No RDC data can be found for the alignment ID 
'%s'." % align_id))
+            continue
         if not rdc_bc_data:
-            warn(RelaxWarning("No back-calculated RDC data can be found."))
-            return
+            warn(RelaxWarning("No back-calculated RDC data can be found for 
the alignment ID '%s'." % align_id))
+            continue
 
         # Normalisation factor of 2Da^2(4 + 3R)/5.
         if norm2_flag: