diff options
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 35 |
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; |