r4498 - /branches/N_state_model/maths_fns/n_state_model.py -- January 08, 2008 - 17:17

Author: bugman
Date: Tue Jan  8 17:17:43 2008
New Revision: 4498

URL: http://svn.gna.org/viewcvs/relax?rev=4498&view=rev
Log:
Added the basic framework for the N-state model target function.


Added:
    branches/N_state_model/maths_fns/n_state_model.py

Added: branches/N_state_model/maths_fns/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/N_state_model/maths_fns/n_state_model.py?rev=4498&view=auto
==============================================================================
--- branches/N_state_model/maths_fns/n_state_model.py (added)
+++ branches/N_state_model/maths_fns/n_state_model.py Tue Jan  8 17:17:43 2008
@@ -1,0 +1,47 @@
+###############################################################################
+#                                                                            
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+# Copyright (C) 2008 Edward d'Auvergne                                       
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+#                                                                            
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+# This file is part of the program relax.                                    
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+#                                                                            
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+# relax is free software; you can redistribute it and/or modify              
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+# it under the terms of the GNU General Public License as published by       
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+# the Free Software Foundation; either version 2 of the License, or          
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+# (at your option) any later version.                                        
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+#                                                                            
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+# relax is distributed in the hope that it will be useful,                   
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+# but WITHOUT ANY WARRANTY; without even the implied warranty of             
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+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              
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+# GNU General Public License for more details.                               
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+#                                                                            
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+# You should have received a copy of the GNU General Public License          
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+# along with relax; if not, write to the Free Software                       
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+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA  
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+#                                                                            
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+###############################################################################
+
+
+class N_state_model:
+    """Class containing the target function of the optimisation of the 
N-state model."""
+
+    def __init__(self):
+        """Set up the class instance for optimisation.
+
+        All constant data required for the N-state model should be 
initialised here.
+        """
+
+
+    def func(self, params):
+        """The target function for optimisation.
+
+        This function should be passed to the optimisation algorithm.  It 
accepts, as an array, a
+        vector of parameter values and, using these, returns the single 
chi-squared value
+        corresponding to that coordinate in the parameter space.  If no 
tensor errors are supplied,
+        then the SSE (the sum of squares error) value is returned instead.  
The chi-squared is
+        simply the SSE normalised to unit variance (the SS divided by the 
error squared).
+
+        @param params:  The vector of parameter values.
+        @type params:   list of float
+        @return:        The chi-squared or SSE value.
+        @type return:   float
+        """