Author: bugman
Date: Tue Aug 26 19:13:59 2014
New Revision: 25313
URL: http://svn.gna.org/viewcvs/relax?rev=25313&view=rev
Log:
Implemented the exponential curve second partial derivative C functions.
These are declared in the exponential.h header file and are now used by the
Python function
target_functions.relax_fit.d2func().
Modified:
trunk/target_functions/exponential.c
trunk/target_functions/exponential.h
trunk/target_functions/relax_fit.c
Modified: trunk/target_functions/exponential.c
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/exponential.c?rev=25313&r1=25312&r2=25313&view=diff
==============================================================================
--- trunk/target_functions/exponential.c (original)
+++ trunk/target_functions/exponential.c Tue Aug 26 19:13:59 2014
@@ -49,6 +49,7 @@
}
}
+
void exponential_dI0(double I0, double R, int param_index, double
relax_times[MAX_DATA], double back_calc_grad[MAX_PARAMS][MAX_DATA], int
num_times) {
/* Calculate the dI0 partial derivate of the 2-parameter exponential curve.
*/
@@ -87,3 +88,61 @@
back_calc_grad[param_index][i] = -I0 * relax_times[i] *
exp(-relax_times[i] * R);
}
}
+
+
+void exponential_dI02(double I0, double R, int I0_index, double
relax_times[MAX_DATA], double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA],
int num_times) {
+ /* Calculate the dI0 double partial derivate of the 2-parameter
exponential curve.
+ */
+
+ /* Declarations. */
+ int i;
+
+ /* Loop over the time points. */
+ for (i = 0; i < num_times; i++) {
+ /* Everything is zero! */
+ back_calc_hess[I0_index][I0_index][i] = 0.0;
+ }
+}
+
+
+void exponential_dR_dI0(double I0, double R, int R_index, int IO_index, double
relax_times[MAX_DATA], double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA],
int num_times) {
+ /* Calculate the dR, dI0 second partial derivate of the 2-parameter
exponential curve.
+ */
+
+ /* Declarations. */
+ int i;
+
+ /* Loop over the time points. */
+ for (i = 0; i < num_times; i++) {
+ /* Zero Rx value. */
+ if (R == 0.0)
+ back_calc_hess[IO_index][R_index][i] = -relax_times[i];
+
+ /* The second partial derivate. */
+ else
+ back_calc_hess[IO_index][R_index][i] = -relax_times[i] *
exp(-relax_times[i] * R);
+
+ /* Hessian symmetry. */
+ back_calc_hess[R_index][IO_index][i] =
back_calc_hess[IO_index][R_index][i];
+ }
+}
+
+
+void exponential_dR2(double I0, double R, int R_index, double
relax_times[MAX_DATA], double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA],
int num_times) {
+ /* Calculate the dR second partial derivate of the 2-parameter exponential
curve.
+ */
+
+ /* Declarations. */
+ int i;
+
+ /* Loop over the time points. */
+ for (i = 0; i < num_times; i++) {
+ /* Zero Rx value. */
+ if (R == 0.0)
+ back_calc_hess[R_index][R_index][i] = I0 * square(relax_times[i]);
+
+ /* The partial derivate. */
+ else
+ back_calc_hess[R_index][R_index][i] = I0 * square(relax_times[i])
* exp(-relax_times[i] * R);
+ }
+}
Modified: trunk/target_functions/exponential.h
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/exponential.h?rev=25313&r1=25312&r2=25313&view=diff
==============================================================================
--- trunk/target_functions/exponential.h (original)
+++ trunk/target_functions/exponential.h Tue Aug 26 19:13:59 2014
@@ -29,5 +29,8 @@
void exponential(double I0, double R, double relax_times[MAX_DATA], double
back_calc[MAX_DATA], int num_times);
void exponential_dI0(double I0, double R, int param_index, double
relax_times[MAX_DATA], double back_calc_grad[MAX_PARAMS][MAX_DATA], int
num_times);
void exponential_dR(double I0, double R, int param_index, double
relax_times[MAX_DATA], double back_calc_grad[MAX_PARAMS][MAX_DATA], int
num_times);
+void exponential_dI02(double I0, double R, int I0_index, double
relax_times[MAX_DATA], double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA],
int num_times);
+void exponential_dR_dI0(double I0, double R, int R_index, int IO_index, double
relax_times[MAX_DATA], double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA],
int num_times);
+void exponential_dR2(double I0, double R, int R_index, double
relax_times[MAX_DATA], double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA],
int num_times);
#endif
Modified: trunk/target_functions/relax_fit.c
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/relax_fit.c?rev=25313&r1=25312&r2=25313&view=diff
==============================================================================
--- trunk/target_functions/relax_fit.c (original)
+++ trunk/target_functions/relax_fit.c Tue Aug 26 19:13:59 2014
@@ -187,11 +187,9 @@
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);
- */
+ exponential_dR_dI0(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);
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