r16911 - /trunk/generic_fns/mol_res_spin.py -- June 14, 2012 - 16:07

Author: bugman
Date: Thu Jun 14 16:07:52 2012
New Revision: 16911

URL: http://svn.gna.org/viewcvs/relax?rev=16911&view=rev
Log:
Created generic_fns.mol_res_spin.return_spin_from_id() for returning spin 
containers from spin IDs.


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=16911&r1=16910&r2=16911&view=diff
==============================================================================
--- trunk/generic_fns/mol_res_spin.py (original)
+++ trunk/generic_fns/mol_res_spin.py Thu Jun 14 16:07:52 2012
@@ -2375,7 +2375,7 @@
     @param full_info:   A flag specifying if the amount of information to be 
returned.  If false, only the data container is returned.  If true, the 
molecule name, residue number, and residue name is additionally returned.
     @type full_info:    boolean
     @return:            The spin system specific data container and, if 
full_info=True, the molecule name, residue number, and residue name.
-    @rtype:             instance of the SpinContainer class.  If 
full_info=True, the type is the tuple (SpinContainer, str, int, str).
+    @rtype:             SpinContainer instance or tuple of (str, int, str, 
SpinContainer instance)
     """
 
     # Handle Unicode.
@@ -2430,6 +2430,32 @@
         return mol_container.name, res_container.num, res_container.name, 
spin_container
     else:
         return spin_container
+
+
+def return_spin_from_id(spin_id=None, full_info=False):
+    """Return the spin data container corresponding to the given spin ID 
string.
+
+    @keyword spin_id:   The unique spin ID string.
+    @type spin_id:      str
+    @param full_info:   A flag specifying if the amount of information to be 
returned.  If false, only the data container is returned.  If true, the 
molecule name, residue number, and residue name is additionally returned.
+    @type full_info:    boolean
+    @return:            The spin system specific data container and, if 
full_info=True, the molecule name, residue number, and residue name.
+    @rtype:             SpinContainer instance or tuple of (str, int, str, 
SpinContainer instance)
+    """
+
+    # No spin ID.
+    if not cdp.mol.lookup_table.has_key(spin_id):
+        raise RelaxError("The spin ID '%s' cannot be found in the look up 
table." % spin_id)
+
+    # The indices from the look up table.
+    mol_index, res_index, spin_index = cdp.mol.lookup_table[spin_id]
+
+    # Return the data.
+    if full_info:
+        return cdp.mol[mol_index].name, 
cdp.mol[mol_index].res[res_index].num, 
cdp.mol[mol_index].res[res_index].name, 
cdp.mol[mol_index].res[res_index].spin[spin_index]
+    else:
+        return cdp.mol[mol_index].res[res_index].spin[spin_index]
+
 
 
 def return_spin_from_index(global_index=None, pipe=None, 
return_spin_id=False):