r14872 - /1.3/generic_fns/mol_res_spin.py -- October 14, 2011 - 20:29

Author: bugman
Date: Fri Oct 14 20:29:51 2011
New Revision: 14872

URL: http://svn.gna.org/viewcvs/relax?rev=14872&view=rev
Log:
Increased the efficiency of the relax data store spin system creation.

This becomes noticeable when large numbers of structures are read into relax.


Modified:
    1.3/generic_fns/mol_res_spin.py

Modified: 1.3/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/mol_res_spin.py?rev=14872&r1=14871&r2=14872&view=diff
==============================================================================
--- 1.3/generic_fns/mol_res_spin.py (original)
+++ 1.3/generic_fns/mol_res_spin.py Fri Oct 14 20:29:51 2011
@@ -979,17 +979,13 @@
     # Test if the current data pipe exists.
     pipes.test()
 
-    # Create the molecule if it does not exist.
-    if not return_molecule(generate_spin_id(mol_name=mol_name)):
-        create_molecule(mol_name=mol_name)
-
     # Acquire the spin lock (data modifying function), and make sure it is 
finally released.
     status.spin_lock.acquire(sys._getframe().f_code.co_name)
     try:
-        # Get the molecule container to add the residue to.
+        # Create the molecule if it does not exist.
         mol_cont = return_molecule(generate_spin_id(mol_name=mol_name))
-        if not mol_cont:
-            mol_cont = cdp.mol[0]
+        if mol_cont == None:
+            mol_cont = create_molecule(mol_name=mol_name)
 
         # Add the residue.
         mol_cont.res.add_item(res_num=res_num, res_name=res_name)
@@ -1123,19 +1119,15 @@
     # Test if the current data pipe exists.
     pipes.test()
 
-    # Create the molecule and residue if they do not exist.
-    if not return_molecule(generate_spin_id(mol_name=mol_name)):
-        create_molecule(mol_name=mol_name)
-    if not return_residue(generate_spin_id(mol_name=mol_name, 
res_num=res_num, res_name=res_name)):
-        create_residue(mol_name=mol_name, res_num=res_num, res_name=res_name)
-
     # Acquire the spin lock (data modifying function), and make sure it is 
finally released.
     status.spin_lock.acquire(sys._getframe().f_code.co_name)
     try:
-        # Get the residue container to add the spin to.
+        # Create the molecule and residue if they do not exist.
+        if not return_molecule(generate_spin_id(mol_name=mol_name)):
+            create_molecule(mol_name=mol_name)
         res_cont = return_residue(generate_spin_id(mol_name=mol_name, 
res_num=res_num, res_name=res_name))
-        if not res_cont:
-            res_cont = cdp.mol[0].res[0]
+        if res_cont == None:
+            res_cont = create_residue(mol_name=mol_name, res_num=res_num, 
res_name=res_name)
 
         # Rename the spin, if only a single one exists and it is empty.
         if len(res_cont.spin) == 1 and res_cont.spin[0].is_empty():