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Diffstat (limited to 'src/scaling-report.c')
-rw-r--r--src/scaling-report.c70
1 files changed, 38 insertions, 32 deletions
diff --git a/src/scaling-report.c b/src/scaling-report.c
index ba425b96..3de82517 100644
--- a/src/scaling-report.c
+++ b/src/scaling-report.c
@@ -183,7 +183,7 @@ static void plot_point(cairo_t *cr, double g_width, double g_height,
}
-static void partiality_graph(cairo_t *cr, const struct image *images, int n,
+static void partiality_graph(cairo_t *cr, Crystal **crystals, int n,
RefList *full)
{
const double g_width = 200.0;
@@ -219,7 +219,7 @@ static void partiality_graph(cairo_t *cr, const struct image *images, int n,
num_nondud = 0;
for ( i=0; i<n; i++ ) {
- if ( images[i].pr_dud ) continue;
+ if ( crystal_get_user_flag(crystals[i]) ) continue;
num_nondud++;
}
@@ -229,10 +229,13 @@ static void partiality_graph(cairo_t *cr, const struct image *images, int n,
Reflection *refl;
RefListIterator *iter;
+ Crystal *cryst;
- if ( images[i].pr_dud ) continue;
+ cryst = crystals[i];
- for ( refl = first_refl(images[i].reflections, &iter);
+ if ( crystal_get_user_flag(cryst) ) continue;
+
+ for ( refl = first_refl(crystal_get_reflections(cryst), &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
@@ -249,7 +252,7 @@ static void partiality_graph(cairo_t *cr, const struct image *images, int n,
if ( get_redundancy(f) < 2 ) continue;
Ipart = get_intensity(refl);
- Ifull = images[i].osf * get_intensity(f);
+ Ifull = crystal_get_osf(cryst) * get_intensity(f);
//if ( Ifull < 10 ) continue; /* FIXME: Ugh */
@@ -267,7 +270,7 @@ static void partiality_graph(cairo_t *cr, const struct image *images, int n,
double esd_pobs, esd_Ip, esd_If;
esd_Ip = get_esd_intensity(refl);
esd_If = get_esd_intensity(f);
- esd_If *= images[i].osf;
+ esd_If *= crystal_get_osf(cryst);
esd_pobs = pow(esd_Ip/Ipart, 2.0);
esd_pobs += pow(esd_If/Ifull, 2.0);
esd_pobs = sqrt(esd_pobs);
@@ -313,8 +316,8 @@ static void partiality_graph(cairo_t *cr, const struct image *images, int n,
}
-static void partiality_histogram(cairo_t *cr, const struct image *images,
- int n, RefList *full, int calc, int backwards)
+static void partiality_histogram(cairo_t *cr, Crystal **crystals, int n,
+ RefList *full, int calc, int backwards)
{
int f_max;
int i, b;
@@ -344,10 +347,11 @@ static void partiality_histogram(cairo_t *cr, const struct image *images,
Reflection *refl;
RefListIterator *iter;
+ Crystal *cryst = crystals[i];
- if ( images[i].pr_dud ) continue;
+ if ( crystal_get_user_flag(cryst) ) continue;
- for ( refl = first_refl(images[i].reflections, &iter);
+ for ( refl = first_refl(crystal_get_reflections(cryst), &iter);
refl != NULL;
refl = next_refl(refl, iter) )
{
@@ -364,7 +368,7 @@ static void partiality_histogram(cairo_t *cr, const struct image *images,
Ipart = get_intensity(refl);
Ifull = get_intensity(f);
- pobs = Ipart/(images[i].osf*Ifull);
+ pobs = Ipart/(crystal_get_osf(cryst)*Ifull);
pcalc = get_partiality(refl);
if ( calc ) {
@@ -426,8 +430,8 @@ static void partiality_histogram(cairo_t *cr, const struct image *images,
}
-static void scale_factor_histogram(cairo_t *cr, const struct image *images,
- int n, const char *title)
+static void scale_factor_histogram(cairo_t *cr, Crystal **crystals, int n,
+ const char *title)
{
int f_max;
int i, b;
@@ -451,8 +455,8 @@ static void scale_factor_histogram(cairo_t *cr, const struct image *images,
osf_max = 0.0;
for ( i=0; i<n; i++ ) {
- double osf = images[i].osf;
- if ( images[i].pr_dud ) continue;
+ double osf = crystal_get_osf(crystals[i]);
+ if ( crystal_get_user_flag(crystals[i]) ) continue;
if ( osf > osf_max ) osf_max = osf;
}
osf_max = ceil(osf_max+osf_max/10000.0);
@@ -473,9 +477,9 @@ static void scale_factor_histogram(cairo_t *cr, const struct image *images,
for ( i=0; i<n; i++ ) {
- double osf = images[i].osf;
+ double osf = crystal_get_osf(crystals[i]);
- if ( images[i].pr_dud ) continue;
+ if ( crystal_get_user_flag(crystals[i]) ) continue;
for ( b=0; b<nbins; b++ ) {
if ( (osf >= osf_low[b])
@@ -544,8 +548,8 @@ static void scale_factor_histogram(cairo_t *cr, const struct image *images,
}
-static void intensity_histogram(cairo_t *cr, const struct image *images,
- int n, RefList *full,
+static void intensity_histogram(cairo_t *cr, Crystal **crystals, int n,
+ RefList *full,
signed int h, signed int k, signed int l)
{
int f_max;
@@ -582,12 +586,13 @@ static void intensity_histogram(cairo_t *cr, const struct image *images,
for ( i=0; i<n; i++ ) {
double osf;
+ Crystal *cryst = crystals[i];
- if ( images[i].pr_dud ) continue;
+ if ( crystal_get_user_flag(cryst) ) continue;
- osf = images[i].osf;
+ osf = crystal_get_osf(cryst);
- for ( f = find_refl(images[i].reflections, h, k, l);
+ for ( f = find_refl(crystal_get_reflections(cryst), h, k, l);
f != NULL;
f = next_found_refl(f) )
{
@@ -616,12 +621,13 @@ static void intensity_histogram(cairo_t *cr, const struct image *images,
for ( i=0; i<n; i++ ) {
double osf;
+ Crystal *cryst = crystals[i];
- if ( images[i].pr_dud ) continue;
+ if ( crystal_get_user_flag(cryst) ) continue;
- osf = images[i].osf;
+ osf = crystal_get_osf(cryst);
- for ( f = find_refl(images[i].reflections, h, k, l);
+ for ( f = find_refl(crystal_get_reflections(cryst), h, k, l);
f != NULL;
f = next_found_refl(f) )
{
@@ -771,7 +777,7 @@ static void find_most_sampled_reflections(RefList *list, int n, signed int *h,
-SRContext *sr_titlepage(struct image *images, int n,
+SRContext *sr_titlepage(Crystal **crystals, int n,
const char *filename, const char *stream_filename,
const char *cmdline)
{
@@ -805,7 +811,7 @@ SRContext *sr_titlepage(struct image *images, int n,
}
-void sr_iteration(SRContext *sr, int iteration, struct image *images, int n,
+void sr_iteration(SRContext *sr, int iteration, Crystal **crystals, int n,
RefList *full)
{
int i;
@@ -822,7 +828,7 @@ void sr_iteration(SRContext *sr, int iteration, struct image *images, int n,
cairo_save(sr->cr);
cairo_translate(sr->cr, 480.0, 350.0);
- scale_factor_histogram(sr->cr, images, n,
+ scale_factor_histogram(sr->cr, crystals, n,
"Distribution of overall scale factors");
cairo_restore(sr->cr);
@@ -830,7 +836,7 @@ void sr_iteration(SRContext *sr, int iteration, struct image *images, int n,
cairo_save(sr->cr);
cairo_translate(sr->cr, 70.0, 330.0);
- partiality_graph(sr->cr, images, n, full);
+ partiality_graph(sr->cr, crystals, n, full);
cairo_save(sr->cr);
cairo_move_to(sr->cr, 0.0, 0.0);
@@ -841,7 +847,7 @@ void sr_iteration(SRContext *sr, int iteration, struct image *images, int n,
cairo_stroke(sr->cr);
cairo_set_dash(sr->cr, NULL, 0, 0.0);
cairo_translate(sr->cr, 0.0, -150.0);
- partiality_histogram(sr->cr, images, n, full, 1, 0);
+ partiality_histogram(sr->cr, crystals, n, full, 1, 0);
cairo_restore(sr->cr);
cairo_save(sr->cr);
@@ -854,7 +860,7 @@ void sr_iteration(SRContext *sr, int iteration, struct image *images, int n,
cairo_set_dash(sr->cr, NULL, 0, 0.0);
cairo_translate(sr->cr, 230.0, 200.0);
cairo_rotate(sr->cr, -M_PI_2);
- partiality_histogram(sr->cr, images, n, full, 0, 1);
+ partiality_histogram(sr->cr, crystals, n, full, 0, 1);
cairo_restore(sr->cr);
cairo_restore(sr->cr);
@@ -873,7 +879,7 @@ void sr_iteration(SRContext *sr, int iteration, struct image *images, int n,
cairo_save(sr->cr);
cairo_translate(sr->cr, 400.0+140.0*x, 60.0+80.0*y);
- intensity_histogram(sr->cr, images, n, full,
+ intensity_histogram(sr->cr, crystals, n, full,
sr->ms_h[i], sr->ms_k[i], sr->ms_l[i]);
cairo_restore(sr->cr);
generated by cgit v1.2.3 (git 2.25.1) at 2024-06-30 13:16:29 +0000