r3193 - in /1.3: generic_fns/residue.py relax_errors.py -- March 14, 2007 - 09:54

Author: bugman
Date: Wed Mar 14 09:53:49 2007
New Revision: 3193

URL: http://svn.gna.org/viewcvs/relax?rev=3193&view=rev
Log:
A few changes to make the 'residue.create()' user function partially 
functional.


Modified:
    1.3/generic_fns/residue.py
    1.3/relax_errors.py

Modified: 1.3/generic_fns/residue.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/residue.py?rev=3193&r1=3192&r2=3193&view=diff
==============================================================================
--- 1.3/generic_fns/residue.py (original)
+++ 1.3/generic_fns/residue.py Wed Mar 14 09:53:49 2007
@@ -33,25 +33,20 @@
 def create(res_num=None, res_name=None):
     """Function for adding a residue into the relax data store."""
 
-    # Initialise the sequence data if no sequence currently exists.
-    if not relax_data_store.res.has_key(run):
-        # Add the run to 'relax_data_store.res'.
-        relax_data_store.res.add_list(run)
+    # Test if the current data pipe exists.
+    if not relax_data_store.current_pipe:
+        raise RelaxNoRunError
+
+    # Alias the current data pipe.
+    cdp = relax_data_store[relax_data_store.current_pipe]
 
     # Test if the residue number already exists.
-    for i in xrange(len(relax_data_store.res[run])):
-        if relax_data_store.res[run][i].num == res_num:
+    for i in xrange(len(cdp.mol[0].res)):
+        if cdp.mol[0].res[i].num == res_num:
             raise RelaxError, "The residue number '" + `res_num` + "' 
already exists in the sequence."
 
-    # Residue index.
-    index = len(relax_data_store.res[run])
-
-    # Append a data container.
-    relax_data_store.res[run].add_item()
-
-    # Insert the data.
-    relax_data_store.res[run][index].num = res_num
-    relax_data_store.res[run][index].name = res_name
+    # Append the residue.
+    cdp.mol[0].res.add_item(res_num=res_num, res_name=res_name)
 
 
 class Residue:

Modified: 1.3/relax_errors.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/relax_errors.py?rev=3193&r1=3192&r2=3193&view=diff
==============================================================================
--- 1.3/relax_errors.py (original)
+++ 1.3/relax_errors.py Wed Mar 14 09:53:49 2007
@@ -523,8 +523,11 @@
 
 # No run.
 class RelaxNoRunError(BaseError):
-    def __init__(self, run):
-        self.text = "The run " + `run` + " has not been created yet."
+    def __init__(self, run=None):
+        if run:
+            self.text = "The run " + `run` + " has not been created yet."
+        else:
+            self.text = "No data pipes currently exist.  Please use the 
pipe.create() user function first."
         if Debug:
             self.save_state()