r18190 - /trunk/generic_fns/mol_res_spin.py -- January 10, 2013 - 16:09

Author: bugman
Date: Thu Jan 10 16:09:50 2013
New Revision: 18190

URL: http://svn.gna.org/viewcvs/relax?rev=18190&view=rev
Log:
Fix for bug #20420 (https://gna.org/bugs/?20420).

The problem was in the generic_fns.mol_res_spin.create_spin() function.  The 
index_molecule() and
index_residue() functions where not taking alternative, non-current data 
pipes into account.


Modified:
    trunk/generic_fns/mol_res_spin.py

Modified: trunk/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/mol_res_spin.py?rev=18190&r1=18189&r2=18190&view=diff
==============================================================================
--- trunk/generic_fns/mol_res_spin.py (original)
+++ trunk/generic_fns/mol_res_spin.py Thu Jan 10 16:09:50 2013
@@ -1199,13 +1199,13 @@
     status.spin_lock.acquire(sys._getframe().f_code.co_name)
     try:
         # Create the molecule if it does not exist.
-        mol_index = index_molecule(mol_name)
+        mol_index = index_molecule(mol_name, pipe=pipe)
         if mol_index == None:
             create_molecule(mol_name=mol_name, pipe=pipe)
             mol_index = len(dp.mol) - 1
 
         # Create the residue if it does not exist.
-        res_index = index_residue(res_num=res_num, res_name=res_name, 
mol_index=mol_index)
+        res_index = index_residue(res_num=res_num, res_name=res_name, 
mol_index=mol_index, pipe=pipe)
         if res_index == None:
             create_residue(mol_name=mol_name, res_num=res_num, 
res_name=res_name, pipe=pipe)
             res_index = len(dp.mol[mol_index].res) - 1
@@ -1786,22 +1786,34 @@
     return spin_ids
 
 
-def index_molecule(mol_name=None):
+def index_molecule(mol_name=None, pipe=None):
     """Return the index of the molecule of the given name.
 
     @keyword mol_name:  The name of the molecule.
     @type mol_name:     str or None
+    @keyword pipe:      The data pipe, defaulting to the current data pipe.
+    @type pipe:         str or None
     @return:            The index of the molecule, if it exists.
     @rtype:             int or None
     """
 
+    # The data pipe.
+    if pipe == None:
+        pipe = pipes.cdp_name()
+
+    # Test the data pipe.
+    pipes.test(pipe)
+
+    # Get the data pipe.
+    dp = pipes.get_pipe(pipe)
+
     # Single molecule and no name given.
-    if mol_name == None and len(cdp.mol) == 1:
+    if mol_name == None and len(dp.mol) == 1:
         return 0
 
     # Loop over the molecules.
     i = 0
-    for mol in cdp.mol:
+    for mol in dp.mol:
         # A match.
         if mol.name == mol_name:
             return i
@@ -1813,7 +1825,7 @@
     return None
 
 
-def index_residue(res_num=None, res_name=None, mol_index=None):
+def index_residue(res_num=None, res_name=None, mol_index=None, pipe=None):
     """Return the index of the residue.
 
     @keyword res_num:   The number of the residue.
@@ -1822,17 +1834,29 @@
     @type res_name:     str
     @keyword mol_index: The index of the molecule.
     @type mol_index:    str
+    @keyword pipe:      The data pipe, defaulting to the current data pipe.
+    @type pipe:         str or None
     @return:            The index of the residue, if it exists.
     @rtype:             int or None
     """
 
+    # The data pipe.
+    if pipe == None:
+        pipe = pipes.cdp_name()
+
+    # Test the data pipe.
+    pipes.test(pipe)
+
+    # Get the data pipe.
+    dp = pipes.get_pipe(pipe)
+
     # Single unnamed residue.
-    if len(cdp.mol[mol_index].res) == 1 and res_num == 
cdp.mol[mol_index].res[0].num and res_name == cdp.mol[mol_index].res[0].name:
+    if len(dp.mol[mol_index].res) == 1 and res_num == 
dp.mol[mol_index].res[0].num and res_name == dp.mol[mol_index].res[0].name:
         return 0
 
     # Loop over the residues.
     i = 0
-    for res in cdp.mol[mol_index].res:
+    for res in dp.mol[mol_index].res:
         # A unique number match.
         if res_num != None and res.num == res_num:
             return i