Author: bugman
Date: Sat Nov 29 13:29:52 2014
New Revision: 26835
URL: http://svn.gna.org/viewcvs/relax?rev=26835&view=rev
Log:
Split the saturation recovery exponential equations and partial derivatives
into their own C file.
Added:
trunk/target_functions/exponential_sat.c
- copied, changed from r26834, trunk/target_functions/exponential.c
Modified:
trunk/sconstruct
trunk/target_functions/exponential.c
Modified: trunk/sconstruct
URL:
http://svn.gna.org/viewcvs/relax/trunk/sconstruct?rev=26835&r1=26834&r2=26835&view=diff
==============================================================================
--- trunk/sconstruct (original)
+++ trunk/sconstruct Sat Nov 29 13:29:52 2014
@@ -567,6 +567,7 @@
# File names.
files = ['c_chi2.c',
'exponential.c',
+ 'exponential_sat.c',
'relax_fit.c']
# Construct the python include path (for Python.h).
Modified: trunk/target_functions/exponential.c
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/exponential.c?rev=26835&r1=26834&r2=26835&view=diff
==============================================================================
--- trunk/target_functions/exponential.c (original)
+++ trunk/target_functions/exponential.c Sat Nov 29 13:29:52 2014
@@ -50,31 +50,6 @@
}
-void exponential_sat(double Iinf, double R, double relax_times[MAX_DATA],
double back_calc[MAX_DATA], int num_times) {
- /* Back calculate the intensity values from the exponential of the
saturation recovery experiment.
- *
- * The function used is::
- *
- * I = Iinf * (1 - exp(-R.t)).
- */
-
- /* Declarations. */
- int i;
-
- /* Loop over the time points. */
- for (i = 0; i < num_times; i++) {
- /* Zero Rx value. */
- if (R == 0.0)
- back_calc[i] = 0.0;
-
- /* Back calculate. */
- else
- back_calc[i] = Iinf * (1.0 - exp(-relax_times[i] * R));
-
- }
-}
-
-
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.
*/
@@ -91,26 +66,6 @@
/* The partial derivate. */
else
back_calc_grad[param_index][i] = exp(-relax_times[i] * R);
- }
-}
-
-
-void exponential_sat_dIinf(double Iinf, double R, int param_index, double
relax_times[MAX_DATA], double back_calc_grad[MAX_PARAMS][MAX_DATA], int
num_times) {
- /* Calculate the dIinf partial derivate of the saturation recovery
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_grad[param_index][i] = 0.0;
-
- /* The partial derivate. */
- else
- back_calc_grad[param_index][i] = (1.0 - exp(-relax_times[i] * R));
}
}
@@ -135,26 +90,6 @@
}
-void exponential_sat_dR(double Iinf, double R, int param_index, double
relax_times[MAX_DATA], double back_calc_grad[MAX_PARAMS][MAX_DATA], int
num_times) {
- /* Calculate the dR 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_grad[param_index][i] = Iinf * relax_times[i];
-
- /* The partial derivate. */
- else
- back_calc_grad[param_index][i] = Iinf * 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.
*/
@@ -166,21 +101,6 @@
for (i = 0; i < num_times; i++) {
/* Everything is zero! */
back_calc_hess[I0_index][I0_index][i] = 0.0;
- }
-}
-
-
-void exponential_sat_dIinf2(double Iinf, double R, int Iinf_index, double
relax_times[MAX_DATA], double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA],
int num_times) {
- /* Calculate the dIinf double partial derivate of the saturation recovery
experiment.
- */
-
- /* Declarations. */
- int i;
-
- /* Loop over the time points. */
- for (i = 0; i < num_times; i++) {
- /* Everything is zero! */
- back_calc_hess[Iinf_index][Iinf_index][i] = 0.0;
}
}
@@ -208,29 +128,6 @@
}
-void exponential_sat_dR_dIinf(double Iinf, double R, int R_index, int
Iinf_index, double relax_times[MAX_DATA], double
back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA], int num_times) {
- /* Calculate the dR, dIinf 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[Iinf_index][R_index][i] = relax_times[i];
-
- /* The second partial derivate. */
- else
- back_calc_hess[Iinf_index][R_index][i] = relax_times[i] *
exp(-relax_times[i] * R);
-
- /* Hessian symmetry. */
- back_calc_hess[R_index][Iinf_index][i] =
back_calc_hess[Iinf_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.
*/
@@ -249,23 +146,3 @@
back_calc_hess[R_index][R_index][i] = I0 * square(relax_times[i])
* exp(-relax_times[i] * R);
}
}
-
-
-void exponential_sat_dR2(double Iinf, 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 saturation recovery
experiment.
- */
-
- /* 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] = -Iinf *
square(relax_times[i]);
-
- /* The partial derivate. */
- else
- back_calc_hess[R_index][R_index][i] = -Iinf *
square(relax_times[i]) * exp(-relax_times[i] * R);
- }
-}
Copied: trunk/target_functions/exponential_sat.c (from r26834,
trunk/target_functions/exponential.c)
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/exponential_sat.c?p2=trunk/target_functions/exponential_sat.c&p1=trunk/target_functions/exponential.c&r1=26834&r2=26835&rev=26835&view=diff
==============================================================================
--- trunk/target_functions/exponential.c (original)
+++ trunk/target_functions/exponential_sat.c Sat Nov 29 13:29:52 2014
@@ -25,31 +25,6 @@
#include "exponential.h"
-void exponential(double I0, double R, double relax_times[MAX_DATA], double
back_calc[MAX_DATA], int num_times) {
- /* Function to back calculate the intensity values from an exponential.
- *
- * The function used is::
- *
- * I = I0 * exp(-R.t)
- */
-
- /* Declarations. */
- int i;
-
- /* Loop over the time points. */
- for (i = 0; i < num_times; i++) {
- /* Zero Rx value. */
- if (R == 0.0)
- back_calc[i] = I0;
-
- /* Back calculate. */
- else
- back_calc[i] = I0 * exp(-relax_times[i] * R);
-
- }
-}
-
-
void exponential_sat(double Iinf, double R, double relax_times[MAX_DATA],
double back_calc[MAX_DATA], int num_times) {
/* Back calculate the intensity values from the exponential of the
saturation recovery experiment.
*
@@ -75,26 +50,6 @@
}
-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.
- */
-
- /* Declarations. */
- int i;
-
- /* Loop over the time points. */
- for (i = 0; i < num_times; i++) {
- /* Zero Rx value. */
- if (R == 0.0)
- back_calc_grad[param_index][i] = 1.0;
-
- /* The partial derivate. */
- else
- back_calc_grad[param_index][i] = exp(-relax_times[i] * R);
- }
-}
-
-
void exponential_sat_dIinf(double Iinf, double R, int param_index, double
relax_times[MAX_DATA], double back_calc_grad[MAX_PARAMS][MAX_DATA], int
num_times) {
/* Calculate the dIinf partial derivate of the saturation recovery
exponential curve.
*/
@@ -111,26 +66,6 @@
/* The partial derivate. */
else
back_calc_grad[param_index][i] = (1.0 - exp(-relax_times[i] * R));
- }
-}
-
-
-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) {
- /* Calculate the dR 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_grad[param_index][i] = -I0 * relax_times[i];
-
- /* The partial derivate. */
- else
- back_calc_grad[param_index][i] = -I0 * relax_times[i] *
exp(-relax_times[i] * R);
}
}
@@ -155,21 +90,6 @@
}
-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_sat_dIinf2(double Iinf, double R, int Iinf_index, double
relax_times[MAX_DATA], double back_calc_hess[MAX_PARAMS][MAX_PARAMS][MAX_DATA],
int num_times) {
/* Calculate the dIinf double partial derivate of the saturation recovery
experiment.
*/
@@ -181,29 +101,6 @@
for (i = 0; i < num_times; i++) {
/* Everything is zero! */
back_calc_hess[Iinf_index][Iinf_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];
}
}
@@ -231,26 +128,6 @@
}
-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);
- }
-}
-
-
void exponential_sat_dR2(double Iinf, 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 saturation recovery
experiment.
*/
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