r22043 - /trunk/lib/structure/internal/object.py -- January 23, 2014 - 15:37

Author: bugman
Date: Thu Jan 23 15:37:00 2014
New Revision: 22043

URL: http://svn.gna.org/viewcvs/relax?rev=22043&view=rev
Log:
Added the has_molecule() method to the relax internal structural object.

This is used to quickly check if a molecule name already exists in the 
structural object.


Modified:
    trunk/lib/structure/internal/object.py

Modified: trunk/lib/structure/internal/object.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/object.py?rev=22043&r1=22042&r2=22043&view=diff
==============================================================================
--- trunk/lib/structure/internal/object.py (original)
+++ trunk/lib/structure/internal/object.py Thu Jan 23 15:37:00 2014
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2003-2013 Edward d'Auvergne                                  
 #
+# Copyright (C) 2003-2014 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax (http://www.nmr-relax.com).         
 #
 #                                                                            
 #
@@ -1676,6 +1676,31 @@
                     return mol
 
 
+    def has_molecule(self, name=None):
+        """Check if the molecule name exists.
+
+        @param name:    The molecule name.
+        @type name:     str
+        @return:        True if the molecule exists, False otherwise.
+        @rtype:         bool
+        """
+
+        # No models.
+        if not len(self.structural_data):
+            return False
+
+        # Loop over the models.
+        for model_cont in self.model_loop():
+            # Loop over the molecules.
+            for mol in model_cont.mol:
+                # Matching molecule.
+                if mol.mol_name == name:
+                    return True
+
+        # No match.
+        return False
+
+
     def load_gaussian(self, file_path, set_mol_name=None, 
set_model_num=None, verbosity=False):
         """Method for loading structures from a Gaussian log file.