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authorThomas White <taw@physics.org>2023-08-30 17:14:21 +0200
committerThomas White <taw@physics.org>2023-08-30 17:14:21 +0200
commit63111bd3c29a20657f301601330acf70b3de42a1 (patch)
tree2193e20f133349fe9643f677407b88dd25a36d40
parent4b1ad5c62bfd203503a68b136453c810ba1bb11f (diff)
Add excitation error to Millepede data (local-only measurement)
-rw-r--r--libcrystfel/src/crystfel-mille.c7
-rw-r--r--libcrystfel/src/predict-refine.c5
-rw-r--r--libcrystfel/src/predict-refine.h4
3 files changed, 11 insertions, 5 deletions
diff --git a/libcrystfel/src/crystfel-mille.c b/libcrystfel/src/crystfel-mille.c
index fd957693..6a80e323 100644
--- a/libcrystfel/src/crystfel-mille.c
+++ b/libcrystfel/src/crystfel-mille.c
@@ -186,6 +186,7 @@ void write_mille(Mille *mille, int n, UnitCell *cell,
float local_gradients_fs[nl];
float local_gradients_ss[nl];
+ float local_gradients_r[nl];
float global_gradients_fs[ng*max_hierarchy_levels];
float global_gradients_ss[ng*max_hierarchy_levels];
int labels[ng*max_hierarchy_levels];
@@ -199,6 +200,8 @@ void write_mille(Mille *mille, int n, UnitCell *cell,
Minvs[rps[i].peak->pn], 0, 0, 0,
&local_gradients_fs[j],
&local_gradients_ss[j]);
+ local_gradients_r[j] = EXC_WEIGHT * r_gradient(rvl[j], rps[i].refl,
+ cell, image->lambda);
}
/* Global gradients for each hierarchy level, starting at the
@@ -243,6 +246,10 @@ void write_mille(Mille *mille, int n, UnitCell *cell,
nl, local_gradients_ss,
j, global_gradients_ss, labels,
ss_dev(&rps[i], image->detgeom), 0.22);
+
+ /* Add excitation error "measurement" (local-only) */
+ mille_add_measurement(mille, nl, local_gradients_r,
+ 0, NULL, NULL, r_dev(&rps[i])*EXC_WEIGHT, 1.0);
}
}
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c
index 58bf3580..4fdccef4 100644
--- a/libcrystfel/src/predict-refine.c
+++ b/libcrystfel/src/predict-refine.c
@@ -45,11 +45,6 @@
/** \file predict-refine.h */
-
-/* Weighting of excitation error term (m^-1) compared to position term (pixels) */
-#define EXC_WEIGHT (0.5e-7)
-
-
double r_dev(struct reflpeak *rp)
{
/* Excitation error term */
diff --git a/libcrystfel/src/predict-refine.h b/libcrystfel/src/predict-refine.h
index 604799c0..1e72a048 100644
--- a/libcrystfel/src/predict-refine.h
+++ b/libcrystfel/src/predict-refine.h
@@ -53,6 +53,10 @@ enum gparam {
};
+/* Weighting of excitation error term (m^-1) compared to position term (pixels) */
+#define EXC_WEIGHT (0.5e-7)
+
+
#include "crystal.h"
#include "crystfel-mille.h"