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authorThomas White <taw@physics.org>2017-02-06 17:25:04 +0100
committerThomas White <taw@physics.org>2018-02-27 17:12:41 +0100
commit7a9103aa277fd080cd0a4e43a03959ce3e5cfd40 (patch)
treec7b19bded4cc2376d47675e479fb4c858a4abea2 /src/post-refinement.c
parentb2496671f4d75fbfcb7c509f29013604f1db3138 (diff)
Use new reflection list in residual calculation
Diffstat (limited to 'src/post-refinement.c')
-rw-r--r--src/post-refinement.c5
1 files changed, 5 insertions, 0 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 78ce562e..f20f9832 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -42,6 +42,7 @@
#include "geometry.h"
#include "cell.h"
#include "cell-utils.h"
+#include "reflist-utils.h"
struct prdata
@@ -307,6 +308,7 @@ static double residual_f(const gsl_vector *v, void *pp)
struct rf_priv *pv = pp;
int i;
UnitCell *cell;
+ RefList *list;
Crystal *cr;
double res;
double ang1 = 0.0;
@@ -332,6 +334,8 @@ static double residual_f(const gsl_vector *v, void *pp)
cell = rotate_cell_xy(crystal_get_cell_const(pv->cr), ang1, ang2);
cr = crystal_copy(pv->cr);
+ list = copy_reflist(crystal_get_reflections(cr));
+ crystal_set_reflections(cr, list);
crystal_set_cell(cr, cell);
update_predictions(cr);
@@ -339,6 +343,7 @@ static double residual_f(const gsl_vector *v, void *pp)
res = residual(cr, pv->full, 0, NULL, NULL);
cell_free(cell);
+ reflist_free(list);
crystal_free(cr);
return res;