r25315 - /trunk/specific_analyses/relax_fit/optimisation.py -- August 26, 2014 - 19:20

Author: bugman
Date: Tue Aug 26 19:20:48 2014
New Revision: 25315

URL: http://svn.gna.org/viewcvs/relax?rev=25315&view=rev
Log:
Implemented the specific_analyses.relax_fit.optimisation.d2func_wrapper() 
function.

This converts the numpy parameter array into a Python list, calls the
target_functions.relax_fit.d2func() function with this list, converts the 
Hessian output list of
lists into a numpy rank-2 array, and returns it.  This will allow Newton 
optimisation to be used for
the relaxation curve-fitting analysis.


Modified:
    trunk/specific_analyses/relax_fit/optimisation.py

Modified: trunk/specific_analyses/relax_fit/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_fit/optimisation.py?rev=25315&r1=25314&r2=25315&view=diff
==============================================================================
--- trunk/specific_analyses/relax_fit/optimisation.py   (original)
+++ trunk/specific_analyses/relax_fit/optimisation.py   Tue Aug 26 19:20:48 
2014
@@ -31,7 +31,7 @@
 
 # C modules.
 if C_module_exp_fn:
-    from target_functions.relax_fit import setup, func, dfunc, back_calc_I
+    from target_functions.relax_fit import setup, func, dfunc, d2func, 
back_calc_I
 
 
 def back_calc(spin=None, relax_time_id=None):
@@ -97,7 +97,10 @@
 def dfunc_wrapper(params):
     """Wrapper function for the C module, for converting numpy arrays.
 
-    The currently does nothing.
+    @param params:  The parameter array from the minimisation code.
+    @type params:   numpy array
+    @return:        The gradient generated by the C module converted to 
numpy format.
+    @rtype:         numpy float64 array
     """
 
     # Call the C code.
@@ -110,5 +113,14 @@
 def d2func_wrapper(params):
     """Wrapper function for the C module, for converting numpy arrays.
 
-    The currently does nothing.
+    @param params:  The parameter array from the minimisation code.
+    @type params:   numpy array
+    @return:        The Hessian generated by the C module converted to numpy 
format.
+    @rtype:         numpy float64 rank-2 array
     """
+
+    # Call the C code.
+    d2chi2 = d2func(params.tolist())
+
+    # Return the chi2 Hessian as a numpy array.
+    return array(d2chi2, float64)