From 761da16096472d157b2dd9c871e81ab17cdef12d Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 6 Feb 2013 18:59:40 +0100 Subject: Stuff for partialator --- src/hrs-scaling.c | 77 ++++++++++++++++++++++++++++--------------------------- 1 file changed, 39 insertions(+), 38 deletions(-) (limited to 'src/hrs-scaling.c') diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c index f86ae0bb..0498a532 100644 --- a/src/hrs-scaling.c +++ b/src/hrs-scaling.c @@ -57,7 +57,7 @@ struct scale_queue_args { RefList *reference; - struct image *images; + Crystal **crystals; int n_started; double max_shift; }; @@ -65,7 +65,7 @@ struct scale_queue_args struct scale_worker_args { - struct image *image; + Crystal *crystal; double shift; RefList *reference; }; @@ -79,7 +79,7 @@ static void *create_scale_job(void *vqargs) wargs = malloc(sizeof(struct scale_worker_args)); wargs->reference = qargs->reference; - wargs->image = &qargs->images[qargs->n_started++]; + wargs->crystal = qargs->crystals[qargs->n_started++]; return wargs; } @@ -88,20 +88,21 @@ static void *create_scale_job(void *vqargs) static void run_scale_job(void *vwargs, int cookie) { struct scale_worker_args *wargs = vwargs; - struct image *image = wargs->image; + Crystal *cr = wargs->crystal; RefList *reference = wargs->reference; Reflection *refl; RefListIterator *iter; double num = 0.0; double den = 0.0; double corr; + const double osf = crystal_get_osf(cr); - if ( image->pr_dud ) { + if ( crystal_get_user_flag(cr) ) { wargs->shift = 0.0; return; } - for ( refl = first_refl(image->reflections, &iter); + for ( refl = first_refl(crystal_get_reflections(cr), &iter); refl != NULL; refl = next_refl(refl, iter) ) { @@ -128,8 +129,8 @@ static void run_scale_job(void *vwargs, int cookie) Ihl = get_intensity(refl) / get_partiality(refl); esd = get_esd_intensity(refl) / get_partiality(refl); - num += Ih * (Ihl/image->osf) / pow(esd/image->osf, 2.0); - den += pow(Ih, 2.0)/pow(esd/image->osf, 2.0); + num += Ih * (Ihl/osf) / pow(esd/osf, 2.0); + den += pow(Ih, 2.0)/pow(esd/osf, 2.0); } @@ -138,7 +139,7 @@ static void run_scale_job(void *vwargs, int cookie) corr = num / den; if ( !isnan(corr) && !isinf(corr) ) { - image->osf *= corr; + crystal_set_osf(cr, osf*corr); } wargs->shift = fabs(corr-1.0); @@ -155,7 +156,7 @@ static void finalise_scale_job(void *vqargs, void *vwargs) } -static double iterate_scale(struct image *images, int n, RefList *reference, +static double iterate_scale(Crystal **crystals, int n, RefList *reference, int n_threads) { struct scale_queue_args qargs; @@ -164,7 +165,7 @@ static double iterate_scale(struct image *images, int n, RefList *reference, qargs.reference = reference; qargs.n_started = 0; - qargs.images = images; + qargs.crystals = crystals; qargs.max_shift = 0.0; run_threads(n_threads, run_scale_job, create_scale_job, @@ -178,14 +179,14 @@ struct merge_queue_args { RefList *full; pthread_mutex_t full_lock; - struct image *images; + Crystal **crystals; int n_started; }; struct merge_worker_args { - struct image *image; + Crystal *crystal; RefList *full; pthread_mutex_t *full_lock; }; @@ -200,7 +201,7 @@ static void *create_merge_job(void *vqargs) wargs->full = qargs->full; wargs->full_lock = &qargs->full_lock; - wargs->image = &qargs->images[qargs->n_started++]; + wargs->crystal = qargs->crystals[qargs->n_started++]; return wargs; } @@ -209,17 +210,17 @@ static void *create_merge_job(void *vqargs) static void run_merge_job(void *vwargs, int cookie) { struct merge_worker_args *wargs = vwargs; - struct image *image = wargs->image; + Crystal *cr = wargs->crystal; RefList *full = wargs->full; Reflection *refl; RefListIterator *iter; double G; - if ( image->pr_dud ) return; + if ( crystal_get_user_flag(cr)) return; - G = image->osf; + G = crystal_get_osf(cr); - for ( refl = first_refl(image->reflections, &iter); + for ( refl = first_refl(crystal_get_reflections(cr), &iter); refl != NULL; refl = next_refl(refl, iter) ) { @@ -272,7 +273,7 @@ static void finalise_merge_job(void *vqargs, void *vwargs) } -static RefList *lsq_intensities(struct image *images, int n, int n_threads) +static RefList *lsq_intensities(Crystal **crystals, int n, int n_threads) { RefList *full; struct merge_queue_args qargs; @@ -283,7 +284,7 @@ static RefList *lsq_intensities(struct image *images, int n, int n_threads) qargs.full = full; qargs.n_started = 0; - qargs.images = images; + qargs.crystals = crystals; pthread_mutex_init(&qargs.full_lock, NULL); run_threads(n_threads, run_merge_job, create_merge_job, @@ -308,14 +309,14 @@ static RefList *lsq_intensities(struct image *images, int n, int n_threads) struct esd_queue_args { RefList *full; - struct image *images; + Crystal **crystals; int n_started; }; struct esd_worker_args { - struct image *image; + Crystal *crystal; RefList *full; }; @@ -328,7 +329,7 @@ static void *create_esd_job(void *vqargs) wargs = malloc(sizeof(struct esd_worker_args)); wargs->full = qargs->full; - wargs->image = &qargs->images[qargs->n_started++]; + wargs->crystal = qargs->crystals[qargs->n_started++]; return wargs; } @@ -337,17 +338,17 @@ static void *create_esd_job(void *vqargs) static void run_esd_job(void *vwargs, int cookie) { struct esd_worker_args *wargs = vwargs; - struct image *image = wargs->image; + Crystal *cr = wargs->crystal; RefList *full = wargs->full; Reflection *refl; RefListIterator *iter; double G; - if ( image->pr_dud ) return; + if ( crystal_get_user_flag(cr) ) return; - G = image->osf; + G = crystal_get_osf(cr); - for ( refl = first_refl(image->reflections, &iter); + for ( refl = first_refl(crystal_get_reflections(cr), &iter); refl != NULL; refl = next_refl(refl, iter) ) { @@ -383,7 +384,7 @@ static void finalise_esd_job(void *vqargs, void *vwargs) } -static void calculate_esds(struct image *images, int n, RefList *full, +static void calculate_esds(Crystal **crystals, int n, RefList *full, int n_threads, int min_red) { struct esd_queue_args qargs; @@ -392,7 +393,7 @@ static void calculate_esds(struct image *images, int n, RefList *full, qargs.full = full; qargs.n_started = 0; - qargs.images = images; + qargs.crystals = crystals; for ( refl = first_refl(full, &iter); refl != NULL; @@ -423,7 +424,7 @@ static void calculate_esds(struct image *images, int n, RefList *full, /* Scale the stack of images */ -RefList *scale_intensities(struct image *images, int n, RefList *gref, +RefList *scale_intensities(Crystal **crystals, int n, RefList *gref, int n_threads, int noscale) { int i; @@ -431,17 +432,17 @@ RefList *scale_intensities(struct image *images, int n, RefList *gref, RefList *full = NULL; const int min_redundancy = 3; - for ( i=0; i create an initial list to refine against */ if ( gref == NULL ) { - full = lsq_intensities(images, n, n_threads); + full = lsq_intensities(crystals, n, n_threads); } /* Iterate */ @@ -457,14 +458,14 @@ RefList *scale_intensities(struct image *images, int n, RefList *gref, reference = full; } - max_corr = iterate_scale(images, n, reference, n_threads); + max_corr = iterate_scale(crystals, n, reference, n_threads); //STATUS("Scaling iteration %2i: max correction = %5.2f\n", // i+1, max_corr); /* No reference -> generate list for next iteration */ if ( gref == NULL ) { reflist_free(full); - full = lsq_intensities(images, n, n_threads); + full = lsq_intensities(crystals, n, n_threads); } //show_scale_factors(images, n); @@ -474,10 +475,10 @@ RefList *scale_intensities(struct image *images, int n, RefList *gref, } while ( (max_corr > 0.01) && (i < MAX_CYCLES) ); if ( gref != NULL ) { - full = lsq_intensities(images, n, n_threads); + full = lsq_intensities(crystals, n, n_threads); } /* else we already did it */ - calculate_esds(images, n, full, n_threads, min_redundancy); + calculate_esds(crystals, n, full, n_threads, min_redundancy); return full; } -- cgit v1.2.3