Author: bugman
Date: Fri Jun 3 11:03:54 2016
New Revision: 28224
URL: http://svn.gna.org/viewcvs/relax?rev=28224&view=rev
Log:
Bug fix for the inversion recovery equations (sr #3345).
The inversion recovery experiment was incorrectly implemented as I(t) = Iinf -
I0 * exp(-R1 * t)
whereas it should be I(t) = Iinf - (Iinf - I0) * exp(-R1 * t).
Modified:
trunk/target_functions/exponential_inv.c
Modified: trunk/target_functions/exponential_inv.c
URL:
http://svn.gna.org/viewcvs/relax/trunk/target_functions/exponential_inv.c?rev=28224&r1=28223&r2=28224&view=diff
==============================================================================
--- trunk/target_functions/exponential_inv.c (original)
+++ trunk/target_functions/exponential_inv.c Fri Jun 3 11:03:54 2016
@@ -1,5 +1,5 @@
/*
- * Copyright (C) 2006-2014 Edward d'Auvergne
+ * Copyright (C) 2006-2016 Edward d'Auvergne
*
* This file is part of the program relax (http://www.nmr-relax.com).
*
@@ -30,21 +30,21 @@
*
* The function used is::
*
- * I = Iinf - 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] = Iinf - I0;
+ * I = Iinf - (Iinf - 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] = Iinf - I0 * exp(-relax_times[i] * R);
+ back_calc[i] = Iinf - (Iinf - I0) * exp(-relax_times[i] * R);
}
}
@@ -61,11 +61,11 @@
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);
+ back_calc_grad[param_index][i] = 1.0;
+
+ /* The partial derivate. */
+ else
+ back_calc_grad[param_index][i] = exp(-relax_times[i] * R);
}
}
@@ -79,7 +79,13 @@
/* Everything is one. */
for (i = 0; i < num_times; i++) {
- back_calc_grad[param_index][i] = 1.0;
+ /* 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);
}
}
@@ -95,11 +101,11 @@
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);
+ back_calc_grad[param_index][i] = (Iinf - I0) * relax_times[i];
+
+ /* The partial derivate. */
+ else
+ back_calc_grad[param_index][i] = (Iinf - I0) * relax_times[i] *
exp(-relax_times[i] * R);
}
}
@@ -158,11 +164,11 @@
for (i = 0; i < num_times; i++) {
/* Zero Rx value. */
if (R == 0.0)
- back_calc_hess[I0_index][R_index][i] = relax_times[i];
+ back_calc_hess[I0_index][R_index][i] = -relax_times[i];
/* The second partial derivate. */
else
- back_calc_hess[I0_index][R_index][i] = relax_times[i] *
exp(-relax_times[i] * R);
+ back_calc_hess[I0_index][R_index][i] = -relax_times[i] *
exp(-relax_times[i] * R);
/* Hessian symmetry. */
back_calc_hess[R_index][I0_index][i] =
back_calc_hess[I0_index][R_index][i];
@@ -177,10 +183,18 @@
/* Declarations. */
int i;
- /* Everything is zero. */
- for (i = 0; i < num_times; i++) {
- back_calc_hess[R_index][Iinf_index][i] = 0.0;
- back_calc_hess[Iinf_index][R_index][i] = 0.0;
+ /* 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];
}
}
@@ -196,10 +210,10 @@
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);
- }
-}
+ back_calc_hess[R_index][R_index][i] = -(Iinf - I0) *
square(relax_times[i]);
+
+ /* The partial derivate. */
+ else
+ back_calc_hess[R_index][R_index][i] = -(Iinf - I0) *
square(relax_times[i]) * exp(-relax_times[i] * R);
+ }
+}
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