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-rw-r--r--src/hrs-scaling.c77
1 files changed, 39 insertions, 38 deletions
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<n; i++ ) images[i].osf = 1.0;
+ for ( i=0; i<n; i++ ) crystal_set_osf(crystals[i], 1.0);
if ( noscale ) {
- full = lsq_intensities(images, n, n_threads);
- calculate_esds(images, n, full, n_threads, min_redundancy);
+ full = lsq_intensities(crystals, n, n_threads);
+ calculate_esds(crystals, n, full, n_threads, min_redundancy);
return full;
}
/* No reference -> 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;
}
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-17 10:33:24 +0000