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-rw-r--r--libcrystfel/src/predict-refine.c35
1 files changed, 29 insertions, 6 deletions
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c
index 2d845feb..6ef31805 100644
--- a/libcrystfel/src/predict-refine.c
+++ b/libcrystfel/src/predict-refine.c
@@ -211,6 +211,7 @@ static int pair_peaks(struct image *image, Crystal *cr,
{
int i;
int n_acc = 0;
+ int n_final;
int n = 0;
double ax, ay, az;
double bx, by, bz;
@@ -291,9 +292,6 @@ static int pair_peaks(struct image *image, Crystal *cr,
rps[n_acc] = rps[i];
rps[n_acc].refl = reflection_new(h, k, l);
copy_data(rps[n_acc].refl, refl);
- if ( reflist != NULL ) {
- add_refl_to_list(rps[n_acc].refl, reflist);
- }
n_acc++;
}
@@ -301,9 +299,21 @@ static int pair_peaks(struct image *image, Crystal *cr,
/* Sort the pairings by excitation error and look for a transition
* between good pairings and outliers */
- n_acc = check_outlier_transition(rps, n_acc, image->det);
+ n_final = check_outlier_transition(rps, n_acc, image->det);
+
+ /* Add the final accepted reflections to the caller's list */
+ if ( reflist != NULL ) {
+ for ( i=0; i<n_final; i++ ) {
+ add_refl_to_list(rps[i].refl, reflist);
+ }
+ }
- return n_acc;
+ /* Free the reflections beyond the outlier cutoff */
+ for ( i=n_final; i<n_acc; i++ ) {
+ reflection_free(rps[i].refl);
+ }
+
+ return n_final;
}
@@ -686,6 +696,19 @@ static double UNUSED residual(struct reflpeak *rps, int n, struct detector *det)
}
+/* NB Only for use when the list of reflpeaks was created without a RefList.
+ * If a RefList was used, then reflist_free the list then just free() the rps */
+static void free_rps_noreflist(struct reflpeak *rps, int n)
+{
+ int i;
+
+ for ( i=0; i<n; i++ ) {
+ reflection_free(rps[i].refl);
+ }
+ free(rps);
+}
+
+
int refine_prediction(struct image *image, Crystal *cr)
{
int n;
@@ -747,7 +770,7 @@ int refine_prediction(struct image *image, Crystal *cr)
reflist_free(reflist);
n = pair_peaks(image, cr, NULL, rps);
- free(rps);
+ free_rps_noreflist(rps, n);
if ( n < 10 ) {
ERROR("Too few paired peaks (%i) after refinement.\n", n);
return 1;