r5443 - in /1.3: data/mol_res_spin.py generic_fns/residue.py -- April 08, 2008 - 17:35

Author: bugman
Date: Tue Apr  8 17:19:34 2008
New Revision: 5443

URL: http://svn.gna.org/viewcvs/relax?rev=5443&view=rev
Log:
Code shift.

Shifted the residue number check (cannot have 2 residues with the same 
number) and 1st element
replacement (if that ResidueContainer is empty) code from 
generic_fns.residue.create() to the relax
data storage object (the ResidueContainer.add_item() method).


Modified:
    1.3/data/mol_res_spin.py
    1.3/generic_fns/residue.py

Modified: 1.3/data/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/data/mol_res_spin.py?rev=5443&r1=5442&r2=5443&view=diff
==============================================================================
--- 1.3/data/mol_res_spin.py (original)
+++ 1.3/data/mol_res_spin.py Tue Apr  8 17:19:34 2008
@@ -187,9 +187,21 @@
 
 
     def add_item(self, res_name=None, res_num=None, select=True):
-        """Function for appending an empty container to the list."""
-
-        self.append(ResidueContainer(res_name, res_num, select))
+        """Append an empty ResidueContainer to the ResidueList."""
+
+        # Test if the residue number already exists.
+        for i in xrange(len(self)):
+            if self[i].num == res_num:
+                raise RelaxError, "The residue number '" + `res_num` + "' 
already exists in the sequence."
+
+        # If no residue data exists, replace the empty first residue with 
this residue.
+        if self[0].num == None and self[0].name == None and len(self) == 1:
+            self[0].num = res_num
+            self[0].name = res_name
+
+        # Append a new ResidueContainer.
+        else:
+            self.append(ResidueContainer(res_name, res_num, select))
 
 
 

Modified: 1.3/generic_fns/residue.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/residue.py?rev=5443&r1=5442&r2=5443&view=diff
==============================================================================
--- 1.3/generic_fns/residue.py (original)
+++ 1.3/generic_fns/residue.py Tue Apr  8 17:19:34 2008
@@ -134,19 +134,8 @@
     else:
         mol_to_cont = relax_data_store[relax_data_store.current_pipe].mol[0]
 
-    # Test if the residue number already exists.
-    for i in xrange(len(mol_to_cont.res)):
-        if mol_to_cont.res[i].num == res_num:
-            raise RelaxError, "The residue number '" + `res_num` + "' 
already exists in the sequence."
-
-    # If no residue data exists, replace the empty first residue with this 
residue.
-    if mol_to_cont.res[0].num == None and mol_to_cont.res[0].name == None 
and len(mol_to_cont.res) == 1:
-        mol_to_cont.res[0].num = res_num
-        mol_to_cont.res[0].name = res_name
-
-    # Append the residue.
-    else:
-        mol_to_cont.res.add_item(res_num=res_num, res_name=res_name)
+    # Add the residue.
+    mol_to_cont.res.add_item(res_num=res_num, res_name=res_name)
 
 
 def delete(res_id=None):