r5074 - /1.3/generic_fns/structure.py -- February 21, 2008 - 09:49

Author: bugman
Date: Thu Feb 21 09:49:27 2008
New Revision: 5074

URL: http://svn.gna.org/viewcvs/relax?rev=5074&view=rev
Log:
Created the generic_fns.structure.terminate() function for adding a TER 
record.


Modified:
    1.3/generic_fns/structure.py

Modified: 1.3/generic_fns/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure.py?rev=5074&r1=5073&r2=5074&view=diff
==============================================================================
--- 1.3/generic_fns/structure.py (original)
+++ 1.3/generic_fns/structure.py Thu Feb 21 09:49:27 2008
@@ -563,13 +563,7 @@
         # Terminate the chain (the TER record).
         #######################################
 
-        # The name of the last residue.
-        atomic_arrays = atomic_data.values()
-        atomic_arrays.sort()
-        last_res = atomic_arrays[-1][3]
-
-        # Add the TER 'atom'.
-        atom_add(atomic_data=atomic_data, atom_id='TER' + atom_id_ext, 
record_name='TER', res_name=last_res, res_num=res_num)
+        terminate(atomic_data=atomic_data, atom_id_ext=atom_id_ext, 
res_num=res_num)
 
 
     # Create the PDB file.
@@ -1031,6 +1025,26 @@
     relax_data_store.res[run][res].xh_vect = xh_vect
 
 
+def terminate(atomic_data=None, atom_id_ext='', res_num=None):
+    """Function for terminating the chain by adding a TER record to the 
atomic_data object.
+
+    @param atomic_data:     The dictionary to place the atomic data into.
+    @type atomic_data:      dict
+    @param atom_id_ext:     The atom identifier extension.
+    @type atom_id_ext:      str
+    @param res_num:         The residue number.
+    @type res_num:          int
+    """
+
+    # The name of the last residue.
+    atomic_arrays = atomic_data.values()
+    atomic_arrays.sort()
+    last_res = atomic_arrays[-1][3]
+
+    # Add the TER 'atom'.
+    atom_add(atomic_data=atomic_data, atom_id='TER' + atom_id_ext, 
record_name='TER', res_name=last_res, res_num=res_num)
+
+
 def vectors(heteronuc=None, proton=None, spin_id=None, verbosity=1):
     """Function for calculating/extracting the XH unit vector from the 
loaded structure.