r3432 - /1.3/generic_fns/molecule.py -- November 04, 2007 - 19:20

Author: bugman
Date: Sun Nov  4 19:16:58 2007
New Revision: 3432

URL: http://svn.gna.org/viewcvs/relax?rev=3432&view=rev
Log:
Implemented the generic_fns.molecule.delete() function.


Modified:
    1.3/generic_fns/molecule.py

Modified: 1.3/generic_fns/molecule.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/molecule.py?rev=3432&r1=3431&r2=3432&view=diff
==============================================================================
--- 1.3/generic_fns/molecule.py (original)
+++ 1.3/generic_fns/molecule.py Sun Nov  4 19:16:58 2007
@@ -22,8 +22,8 @@
 
 # relax module imports.
 from data import Data as relax_data_store
-from relax_errors import RelaxError, RelaxFileEmptyError, 
RelaxNoPdbChainError, RelaxNoPipeError, RelaxNoSequenceError, 
RelaxSequenceError
-from selection import return_molecule, return_single_molecule_info, tokenise
+from relax_errors import RelaxError, RelaxFileEmptyError, 
RelaxNoPdbChainError, RelaxNoPipeError, RelaxNoSequenceError, 
RelaxSequenceError, RelaxResSelectDisallowError, RelaxSpinSelectDisallowError
+from selection import parse_token, return_molecule, 
return_single_molecule_info, tokenise
 
 
 # Module doc.
@@ -124,44 +124,49 @@
         cdp.mol.add_item(mol_name=mol_name)
 
 
-def delete(res_id=None):
-    """Function for deleting residues from the current data pipe.
-
-    @param res_id:  The molecule and residue identifier string.
-    @type res_id:   str
-    """
-
-    # Split up the selection string.
-    mol_token, res_token, spin_token = tokenise(res_id)
-
-    # Disallow spin selections.
-    if spin_token != None:
-        raise RelaxSpinSelectDisallowError
-
-    # Parse the tokens.
-    residues = parse_token(res_token)
-
-    # Molecule loop.
-    for mol in molecule_loop(mol_token):
-        # List of indecies to delete.
-        indecies = []
-
-        # Loop over the residues of the molecule.
-        for i in xrange(len(mol.res)):
-            # Remove the residue is there is a match.
-            if mol.res[i].num in residues or mol.res[i].name in residues:
-                indecies.append(i)
-
-        # Reverse the indecies.
-        indecies.reverse()
-
-        # Delete the residues.
-        for index in indecies:
-            mol.res.pop(index)
-
-        # Create an empty residue container if no residues remain.
-        if len(mol.res) == 0:
-            mol.res.add_item()
+def delete(mol_id=None):
+    """Function for deleting molecules from the current data pipe.
+
+    @param mol_id:  The molecule identifier string.
+    @type mol_id:   str
+    """
+
+    # Split up the selection string.
+    mol_token, res_token, spin_token = tokenise(mol_id)
+
+    # Disallow spin selections.
+    if spin_token != None:
+        raise RelaxSpinSelectDisallowError
+
+    # Disallow residue selections.
+    if res_token != None:
+        raise RelaxResSelectDisallowError
+
+    # Parse the token.
+    molecules = parse_token(mol_token)
+
+    # Alias the current data pipe.
+    cdp = relax_data_store[relax_data_store.current_pipe]
+
+    # List of indecies to delete.
+    indecies = []
+
+    # Loop over the molecules.
+    for i in xrange(len(cdp.mol)):
+        # Remove the residue is there is a match.
+        if cdp.mol[i].name in molecules:
+            indecies.append(i)
+
+    # Reverse the indecies.
+    indecies.reverse()
+
+    # Delete the molecules.
+    for index in indecies:
+        cdp.mol.pop(index)
+
+    # Create an empty residue container if no residues remain.
+    if len(cdp.mol) == 0:
+        cdp.mol.add_item()
 
 
 def display(res_id=None):