r2447 - /1.2/specific_fns/hybrid.py -- April 05, 2006 - 10:09

Author: bugman
Date: Wed Apr  5 10:09:16 2006
New Revision: 2447

URL: http://svn.gna.org/viewcvs/relax?rev=2447&view=rev
Log:
This is a file that should have been included in r2445.


Added:
    1.2/specific_fns/hybrid.py

Added: 1.2/specific_fns/hybrid.py
URL: 
http://svn.gna.org/viewcvs/relax/1.2/specific_fns/hybrid.py?rev=2447&view=auto
==============================================================================
--- 1.2/specific_fns/hybrid.py (added)
+++ 1.2/specific_fns/hybrid.py Wed Apr  5 10:09:16 2006
@@ -1,0 +1,67 @@
+###############################################################################
+#                                                                            
 #
+# Copyright (C) 2006 Edward d'Auvergne                                       
 #
+#                                                                            
 #
+# This file is part of the program relax.                                    
 #
+#                                                                            
 #
+# relax is free software; you can redistribute it and/or modify              
 #
+# it under the terms of the GNU General Public License as published by       
 #
+# the Free Software Foundation; either version 2 of the License, or          
 #
+# (at your option) any later version.                                        
 #
+#                                                                            
 #
+# relax is distributed in the hope that it will be useful,                   
 #
+# but WITHOUT ANY WARRANTY; without even the implied warranty of             
 #
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              
 #
+# GNU General Public License for more details.                               
 #
+#                                                                            
 #
+# You should have received a copy of the GNU General Public License          
 #
+# along with relax; if not, write to the Free Software                       
 #
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA  
 #
+#                                                                            
 #
+###############################################################################
+
+
+class Hybrid:
+    def __init__(self, relax):
+        """Class containing function specific to hybrid models."""
+
+        self.relax = relax
+
+
+    def hybridise(self, hybrid=None, runs=None):
+        """Function for creating the hybrid run."""
+
+        # Test if the hybrid run already exists.
+        if hybrid in self.relax.data.run_names:
+            raise RelaxRunError, hybrid
+
+        # Loop over the runs to be hybridised.
+        for run in runs:
+            # Test if the run exists.
+            if not run in self.relax.data.run_names:
+                raise RelaxNoRunError, run
+
+            # Test if sequence data is loaded.
+            if not self.relax.data.res.has_key(run):
+                raise RelaxNoSequenceError, run
+
+        # Check the sequence.
+        for i in xrange(len(self.relax.data.res[runs[0]])):
+            # Reassign the data structure.
+            data1 = self.relax.data.res[runs[0]][i]
+
+            # Loop over the rest of the runs.
+            for run in runs[1:]:
+                # Reassign the data structure.
+                data2 = self.relax.data.res[run][i]
+
+                # Test if the sequence is the same.
+                if data1.name != data2.name or data1.num != data2.num:
+                    raise RelaxError, "The residues '" + data1.name + " " + 
`data1.num` + "' of the run " + `runs[0]` + " and '" + data2.name + " " + 
`data2.num` + "' of the run " + `run` + " are not the same."
+
+        # Add the run and type to the runs list.
+        self.relax.data.run_names.append(hybrid)
+        self.relax.data.run_types.append('hybrid')
+
+        # Create the data structure of the runs which form the hybrid.
+        self.relax.data.hybrid[hybrid] = runs