r26365 - /branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py -- October 23, 2014 - 11:34

Author: bugman
Date: Thu Oct 23 11:34:29 2014
New Revision: 26365

URL: http://svn.gna.org/viewcvs/relax?rev=26365&view=rev
Log:
Updated the frame order analysis for the structure.load_spins user function 
changes.

The minimise_setup_atomic_pos() function of the 
specific_analyses.frame_order.optimisation module
now handles the mixed type spin.pos variable correctly.


Modified:
    branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=26365&r1=26364&r2=26365&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
(original)
+++ 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
Thu Oct 23 11:34:29 2014
@@ -33,6 +33,7 @@
 from warnings import warn
 
 # relax module imports.
+from lib.check_types import is_float
 from lib.float import isNaN, isInf
 from lib.errors import RelaxError, RelaxInfError, RelaxNaNError, 
RelaxNoPCSError, RelaxNoRDCError
 from lib.frame_order.pseudo_ellipse import tmax_pseudo_ellipse_array
@@ -263,12 +264,8 @@
             continue
 
         # A single atomic position.
-        if spin.pos.shape == (3,):
+        if (isinstance(spin.pos, list) or isinstance(spin.pos, ndarray)) and 
len(spin.pos) == 3 and is_float(spin.pos[0]):
             atomic_pos.append(spin.pos)
-
-        # A single model (rank-2 array of a single position).
-        elif spin.pos.shape == (1, 3):
-            atomic_pos.append(spin.pos[0])
 
         # Average multiple atomic positions.
         else:
@@ -282,15 +279,19 @@
 
             # The average position.
             ave_pos = zeros(3, float64)
+            count = 0
             for i in range(len(spin.pos)):
+                if spin.pos[i] == None:
+                    continue
                 ave_pos += spin.pos[i]
-            ave_pos = ave_pos / len(spin.pos)
+                count += 1
+            ave_pos = ave_pos / float(count)
 
             # Store.
             atomic_pos.append(ave_pos)
 
     # Give a warning about the atomic position averaging.
-    if verbosity and len(ave_warning_spin_ids):
+    if verbosity and ave_warning_num != 1 and len(ave_warning_spin_ids):
         warn(RelaxWarning("Averaging the %s atomic positions for the PCS for 
the spins %s." % (ave_warning_num, ave_warning_spin_ids)))
 
     # Convert to numpy objects.