Author: bugman
Date: Tue Aug 26 19:04:09 2014
New Revision: 25312
URL: http://svn.gna.org/viewcvs/relax?rev=25312&view=rev
Log:
Partly implemented the front end target_functions.relax_fit.d2func() C module
Python function.
This is not fully implemented as the exponential curve double partial
derivatives are not
implemented.
Modified:
trunk/target_functions/relax_fit.c
trunk/target_functions/relax_fit.h
Modified: trunk/target_functions/relax_fit.c
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/relax_fit.c?rev=25312&r1=25311&r2=25312&view=diff
==============================================================================
--- trunk/target_functions/relax_fit.c (original)
+++ trunk/target_functions/relax_fit.c Tue Aug 26 19:04:09 2014
@@ -166,10 +166,50 @@
d2func(PyObject *self, PyObject *args) {
/* Target function for calculating and returning the chi-squared Hessian.
*
- * This is currently unimplemented.
*/
- return PyFloat_FromDouble(0.0);
+ /* Declarations. */
+ PyObject *params_arg;
+ int j, k;
+
+ /* Parse the function arguments, the only argument should be the parameter
array. */
+ if (!PyArg_ParseTuple(args, "O", ¶ms_arg))
+ return NULL;
+
+ /* Convert the parameters Python list to a C array. */
+ param_to_c(params_arg);
+
+ /* Back calculated the peak intensities. */
+ exponential(params[index_I0], params[index_R], relax_times, back_calc,
num_times);
+
+ /* The partial derivatives. */
+ exponential_dR(params[index_I0], params[index_R], index_R, relax_times,
back_calc_grad, num_times);
+ exponential_dI0(params[index_I0], params[index_R], index_I0, relax_times,
back_calc_grad, num_times);
+
+ /* The second partial derivatives. */
+ /*
+ exponential_dR2(params[index_I0], params[index_R], index_R, relax_times,
back_calc_hess, num_times);
+ exponential_dI02(params[index_I0], params[index_R], index_I0, relax_times,
back_calc_hess, num_times);
+ exponential_dR2_dI02(params[index_I0], params[index_R], index_R, index_I0,
relax_times, back_calc_hess, num_times);
+ */
+
+ /* The chi-squared Hessian. */
+ d2chi2(d2chi2_vals, values, back_calc, back_calc_grad, back_calc_hess, sd,
num_times, num_params);
+
+ /* Convert to a Python list, and scale the values. */
+ PyObject *list = PyList_New(0);
+ Py_INCREF(list);
+ for (j = 0; j < num_params; j++) {
+ PyObject *list2 = PyList_New(0);
+ Py_INCREF(list2);
+ for (k = 0; k < num_params; k++) {
+ PyList_Append(list2, PyFloat_FromDouble(d2chi2_vals[j][k] *
scaling_matrix[j] * scaling_matrix[k]));
+ }
+ PyList_Append(list, list2);
+ }
+
+ /* Return the Hessian. */
+ return list;
}
@@ -247,7 +287,7 @@
"d2func",
d2func,
METH_VARARGS,
- "Target function for calculating and returning the chi-squared
Hessian.\n\nThis is currently unimplemented."
+ "Target function for calculating and returning the chi-squared
Hessian."
}, {
"back_calc_I",
back_calc_I,
Modified: trunk/target_functions/relax_fit.h
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/relax_fit.h?rev=25312&r1=25311&r2=25312&view=diff
==============================================================================
--- trunk/target_functions/relax_fit.h (original)
+++ trunk/target_functions/relax_fit.h Tue Aug 26 19:04:09 2014
@@ -41,7 +41,9 @@
/* Variables used for storage during the function calls of optimisation. */
static double back_calc[MAX_DATA];
static double back_calc_grad[MAX_PARAMS][MAX_DATA];
+static double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA];
static double dchi2_vals[MAX_PARAMS];
+static double d2chi2_vals[MAX_PARAMS][MAX_PARAMS];
static double params[MAX_PARAMS];
static double values[MAX_DATA];
static double sd[MAX_DATA];
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