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)
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