r26334 - /trunk/pipe_control/structure/main.py -- October 22, 2014 - 09:47

Author: bugman
Date: Wed Oct 22 09:47:22 2014
New Revision: 26334

URL: http://svn.gna.org/viewcvs/relax?rev=26334&view=rev
Log:
Modified the atomic position handling in 
pipe_control.structure.main.load_spins_multi_mol().

The multiple molecule merging functionality of the structure.load_spins user 
function now handles
missing atomic positions differently.  The aim is that the length of the spin 
container position
variable is fixed for all spins to the number of structures, as the N-state 
model analysis assumes
this equal length for all spins.  When data is missing, the atomic position 
for that structure is
now set to None.  This will require other modifications in relax to support 
this new design.


Modified:
    trunk/pipe_control/structure/main.py

Modified: trunk/pipe_control/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=26334&r1=26333&r2=26334&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py        (original)
+++ trunk/pipe_control/structure/main.py        Wed Oct 22 09:47:22 2014
@@ -831,6 +831,9 @@
 
     # Loop over all target molecules.
     for mol_name in from_mols:
+        # Add the molecule name as a key for the positions structure, and 
initialise as a dictionary for the spin IDs.
+        positions[mol_name] = {}
+
         # Create a new spin ID with the molecule name.
         new_id = '#' + mol_name
         if spin_id != None:
@@ -848,10 +851,11 @@
             # Generate a spin ID for the current atom.
             id = generate_spin_id_unique(mol_name=mol_name_target, 
res_num=res_num, res_name=res_name, spin_name=atom_name)
 
+            # Store the position info in all cases.
+            positions[mol_name][id] = pos
+
             # Not a new ID.
             if id in ids:
-                # Store the position info.
-                positions[id].append(pos)
                 continue
 
             # Store the ID, residue, spin, element and position info.
@@ -859,7 +863,6 @@
             res_nums[id] = res_num
             res_names[id] = res_name
             spin_names[id] = atom_name
-            positions[id] = [pos]
             elements[id] = element
 
     # Catch no data.
@@ -881,7 +884,12 @@
             spin_cont = create_spin(mol_name=mol_name_target, 
res_num=res_nums[id], res_name=res_names[id], spin_name=spin_names[id])
 
         # Position vector.
-        spin_cont.pos = positions[id]
+        spin_cont.pos = []
+        for mol_name in from_mols:
+            if id in positions[mol_name]:
+                spin_cont.pos.append(positions[mol_name][id])
+            else:
+                spin_cont.pos.append(None)
 
         # Add the element.
         spin_cont.element = elements[id]