diff options
Diffstat (limited to 'libcrystfel/src/predict-refine.c')
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 38 |
1 files changed, 15 insertions, 23 deletions
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c index d5a3b403..6da0d3d1 100644 --- a/libcrystfel/src/predict-refine.c +++ b/libcrystfel/src/predict-refine.c @@ -46,7 +46,7 @@ /** \file predict-refine.h */ /* Weighting of excitation error term (m^-1) compared to position term (pixels) */ -#define EXC_WEIGHT (0.5e-7) +#define EXC_WEIGHT (1.0e-7) double r_dev(struct reflpeak *rp) @@ -488,8 +488,7 @@ static int pair_peaks(struct image *image, Crystal *cr, /* Get the excitation errors and detector positions for the candidate * reflections */ - crystal_set_reflections(cr, all_reflist); - update_predictions(cr); + update_predictions(all_reflist, cr, image); /* Pass over the peaks again, keeping only the ones which look like * good pairings */ @@ -529,7 +528,6 @@ static int pair_peaks(struct image *image, Crystal *cr, } reflist_free(all_reflist); - crystal_set_reflections(cr, NULL); /* Sort the pairings by excitation error and look for a transition * between good pairings and outliers */ @@ -558,20 +556,18 @@ int refine_radius(Crystal *cr, struct image *image) RefList *reflist; /* Maximum possible size */ - rps = malloc(image_feature_count(image->features) - * sizeof(struct reflpeak)); + rps = cfmalloc(image_feature_count(image->features) + * sizeof(struct reflpeak)); if ( rps == NULL ) return 1; reflist = reflist_new(); n_acc = pair_peaks(image, cr, reflist, rps); if ( n_acc < 3 ) { - free(rps); + cffree(rps); reflist_free(reflist); return 1; } - crystal_set_reflections(cr, reflist); - update_predictions(cr); - crystal_set_reflections(cr, NULL); + update_predictions(reflist, cr, image); qsort(rps, n_acc, sizeof(struct reflpeak), cmpd2); n = (n_acc-1) - n_acc/50; @@ -579,7 +575,7 @@ int refine_radius(Crystal *cr, struct image *image) crystal_set_profile_radius(cr, fabs(get_exerr(rps[n].refl))); reflist_free(reflist); - free(rps); + cffree(rps); return 0; } @@ -784,7 +780,7 @@ static double pred_residual(struct reflpeak *rps, int n, struct detgeom *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 */ + * If a RefList was used, then reflist_free the list then just cffree() the rps */ static void free_rps_noreflist(struct reflpeak *rps, int n) { int i; @@ -792,7 +788,7 @@ static void free_rps_noreflist(struct reflpeak *rps, int n) for ( i=0; i<n; i++ ) { reflection_free(rps[i].refl); } - free(rps); + cffree(rps); } @@ -809,18 +805,17 @@ int refine_prediction(struct image *image, Crystal *cr, double total_shifts[12]; double res_r, res_fs, res_ss, res_overall; - rps = malloc(image_feature_count(image->features) - * sizeof(struct reflpeak)); + rps = cfmalloc(image_feature_count(image->features) + * sizeof(struct reflpeak)); if ( rps == NULL ) return 1; reflist = reflist_new(); n = pair_peaks(image, cr, reflist, rps); if ( n < 10 ) { - free(rps); + cffree(rps); reflist_free(reflist); return 1; } - crystal_set_reflections(cr, reflist); Minvs = make_panel_minvs(image->detgeom); @@ -832,8 +827,7 @@ int refine_prediction(struct image *image, Crystal *cr, } if ( max_I <= 0.0 ) { ERROR("All peaks negative?\n"); - free(rps); - crystal_set_reflections(cr, NULL); + cffree(rps); return 1; } for ( i=0; i<n; i++ ) { @@ -855,10 +849,9 @@ int refine_prediction(struct image *image, Crystal *cr, /* Refine (max 5 cycles) */ for ( i=0; i<5; i++ ) { - update_predictions(cr); + update_predictions(reflist, cr, image); if ( iterate(rps, n, crystal_get_cell(cr), image, Minvs, total_shifts) ) { - crystal_set_reflections(cr, NULL); return 1; } @@ -888,9 +881,8 @@ int refine_prediction(struct image *image, Crystal *cr, for ( i=0; i<image->detgeom->n_panels; i++ ) { gsl_matrix_free(Minvs[i]); } - free(Minvs); + cffree(Minvs); - crystal_set_reflections(cr, NULL); reflist_free(reflist); n = pair_peaks(image, cr, NULL, rps); |