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-rw-r--r--src/gui_fom.c413
-rw-r--r--src/gui_project.c9
-rw-r--r--src/gui_project.h3
3 files changed, 368 insertions, 57 deletions
diff --git a/src/gui_fom.c b/src/gui_fom.c
index 936a39fb..1947f19f 100644
--- a/src/gui_fom.c
+++ b/src/gui_fom.c
@@ -37,22 +37,240 @@
#include <assert.h>
#include <utils.h>
+#include <fom.h>
+#include <reflist-utils.h>
+#include <cell-utils.h>
#include "gui_project.h"
#include "crystfel_gui.h"
#include "gtk-util-routines.h"
+#define MAX_DATASETS (64)
+
+
+struct fom_dataset
+{
+ SymOpList *sym;
+ RefList *all_refls;
+ RefList *half1;
+ RefList *half2;
+ RefList *all_refls_anom;
+ RefList *half1_anom;
+ RefList *half2_anom;
+};
+
+
+struct fom_window
+{
+ struct crystfelproject *proj;
+ GtkWidget *min_res;
+ GtkWidget *max_res;
+ GtkWidget *num_bins;
+ GtkWidget *min_snr;
+ GtkWidget *min_meas;
+ GtkWidget *cell_chooser;
+
+ int n_datasets;
+ GtkWidget *dataset_checkboxes[MAX_DATASETS];
+ char *dataset_names[MAX_DATASETS];
+ struct fom_dataset datasets[MAX_DATASETS];
+
+ int n_foms;
+ GtkWidget *fom_checkboxes[16];
+ enum fom_type fom_types[16];
+};
+
+
+static int menu_selected(GtkWidget *w)
+{
+ return gtk_check_menu_item_get_active(GTK_CHECK_MENU_ITEM(w));
+}
+
+
+static int fom_selected(struct fom_window *f, int i)
+{
+ return menu_selected(f->fom_checkboxes[i]);
+}
+
+
+static int anomalous_foms_selected(struct fom_window *f)
+{
+ int i;
+ for ( i=0; i<f->n_foms; i++ ) {
+ if ( fom_selected(f, i) ) {
+ if ( fom_is_anomalous(f->fom_types[i]) ) return 1;
+ }
+ }
+ return 0;
+}
+
+
+static void show_fom(enum fom_type fom,
+ struct fom_context *fctx,
+ struct fom_shells *shells)
+{
+ int i;
+
+ STATUS("Overall %s: %f (%i reflections)\n",
+ fom_name(fom), fom_overall_value(fctx),
+ fom_overall_num_reflections(fctx));
+ STATUS("%10s %10s %10s\n", "1/d / nm^-1", fom_name(fom), "num refl");
+ for ( i=0; i<shells->nshells; i++ ) {
+ STATUS("%10f %10f %10i\n",
+ fom_shell_centre(shells, i)/1e9,
+ fom_shell_value(fctx, i),
+ fom_shell_num_reflections(fctx, i));
+ }
+}
+
static void fom_response_sig(GtkWidget *dialog, gint resp,
- struct crystfelproject *proj)
+ struct fom_window *f)
{
- gtk_widget_destroy(dialog);
+ int ds, fom;
+ int need_ano;
+ UnitCell *cell;
+ struct fom_shells *shells;
+
+ if ( resp != GTK_RESPONSE_APPLY ) {
+ gtk_widget_destroy(dialog);
+ return;
+ }
+
+ f->proj->fom_res_min = get_float(f->min_res);
+ f->proj->fom_res_max = get_float(f->max_res);
+ f->proj->fom_min_snr = get_float(f->min_snr);
+ f->proj->fom_min_meas = get_float(f->min_meas);
+ f->proj->fom_nbins = get_uint(f->num_bins);
+ if ( isnan(f->proj->fom_res_min)
+ || isnan(f->proj->fom_res_max)
+ || isnan(f->proj->fom_min_snr) )
+ {
+ ERROR("Invalid parameters\n");
+ return;
+ }
+
+ /* "Minimum resolution" should be the bigger number */
+ if ( f->proj->fom_res_min < f->proj->fom_res_max ) {
+ double tmp = f->proj->fom_res_min;
+ f->proj->fom_res_min = f->proj->fom_res_max;
+ f->proj->fom_res_max = tmp;
+ }
+
+ shells = fom_make_resolution_shells(1e10/f->proj->fom_res_min,
+ 1e10/f->proj->fom_res_max,
+ f->proj->fom_nbins);
+ if ( shells == NULL ) {
+ ERROR("Failed to make resolution shells\n");
+ return;
+ }
+
+ f->proj->fom_cell_filename = gtk_file_chooser_get_filename(GTK_FILE_CHOOSER(f->cell_chooser));
+ cell = load_cell_from_file(f->proj->fom_cell_filename);
+ if ( cell == NULL ) {
+ ERROR("Invalid cell file '%s'\n", f->proj->fom_cell_filename);
+ return;
+ }
+
+ need_ano = anomalous_foms_selected(f);
+
+ for ( ds=0; ds<f->n_datasets; ds++ ) {
+
+ struct gui_merge_result *result;
+ RefList *raw_refl;
+ char *sym_str;
+
+ if ( !menu_selected(f->dataset_checkboxes[ds]) ) continue;
+
+ /* Load dataset */
+ result = find_merge_result_by_name(f->proj,
+ f->dataset_names[ds]);
+
+ raw_refl = read_reflections_2(result->hkl, &sym_str);
+ if ( raw_refl == NULL ) {
+ ERROR("Failed to load dataset %s (%s)\n",
+ f->dataset_names[ds], result->hkl);
+ continue;
+ }
+
+ if ( sym_str == NULL ) {
+ ERROR("Reflection list has no point group\n");
+ reflist_free(raw_refl);
+ continue;
+ }
+ f->datasets[ds].sym = get_pointgroup(sym_str);
+ free(sym_str);
+
+ fom_select_reflections(raw_refl,
+ &f->datasets[ds].all_refls,
+ cell,
+ f->datasets[ds].sym,
+ 1e10/f->proj->fom_res_min,
+ 1e10/f->proj->fom_res_max,
+ f->proj->fom_min_snr,
+ 0, 0,
+ f->proj->fom_min_meas);
+
+ if ( f->datasets[ds].all_refls == NULL ) {
+ ERROR("Failed to load dataset '%s'\n",
+ f->dataset_names[ds]);
+ reflist_free(raw_refl);
+ continue;
+ }
+
+ STATUS("%s: accepted %i reflections out of %i\n",
+ result->hkl,
+ num_reflections(f->datasets[ds].all_refls),
+ num_reflections(raw_refl));
+
+ if ( need_ano ) {
+ fom_select_reflections(raw_refl,
+ &f->datasets[ds].all_refls_anom,
+ cell,
+ f->datasets[ds].sym,
+ 1e10/f->proj->fom_res_min,
+ 1e10/f->proj->fom_res_max,
+ f->proj->fom_min_snr,
+ 0, 0,
+ f->proj->fom_min_meas);
+ if ( f->datasets[ds].all_refls_anom == NULL ) {
+ ERROR("Failed to load dataset '%s'\n",
+ f->dataset_names[ds]);
+ reflist_free(raw_refl);
+ continue;
+ }
+ }
+
+ reflist_free(raw_refl);
+
+ /* FIXME: Load half datasets as well */
+
+ for ( fom=0; fom<f->n_foms; fom++ ) {
+
+ struct fom_context *fctx;
+
+ if ( !fom_selected(f, fom) ) continue;
+
+ fctx = fom_calculate(f->datasets[ds].all_refls,
+ NULL, cell, shells,
+ f->fom_types[fom], 1,
+ f->datasets[ds].sym);
+ if ( fctx == NULL ) {
+ ERROR("Failed to calculate FoM %i for dataset %s\n",
+ f->fom_types[fom], f->dataset_names[ds]);
+ continue;
+ }
+ show_fom(f->fom_types[fom], fctx, shells);
+ }
+
+ }
+
}
-static void add_fom(GtkWidget *menu,
- const char *text,
- const char *markup)
+static GtkWidget *add_item(GtkWidget *menu,
+ const char *text,
+ const char *markup)
{
GtkWidget *label;
GtkWidget *item;
@@ -69,6 +287,8 @@ static void add_fom(GtkWidget *menu,
gtk_widget_show_all(item);
gtk_menu_shell_append(GTK_MENU_SHELL(menu), item);
+
+ return item;
}
@@ -81,7 +301,7 @@ static void add_separator(GtkWidget *menu)
}
-static GtkWidget *make_fom_menu()
+static GtkWidget *make_fom_menu(struct fom_window *fom)
{
GtkWidget *menu;
GtkWidget *item;
@@ -92,23 +312,86 @@ static GtkWidget *make_fom_menu()
gtk_menu_shell_append(GTK_MENU_SHELL(menu), item);
gtk_widget_show_all(item);
- add_fom(menu, "I/σ(I), completeness etc", NULL);
- add_fom(menu, "Rsplit", "R<sub>split</sub>");
- add_fom(menu, "CC", "CC<sub>½</sub>");
- add_fom(menu, "CC*", "CC<sup>*</sup>");
+ /* Order of FoMs must match list below */
+ fom->fom_checkboxes[0] = add_item(menu, "I/σ(I)", NULL);
+ fom->fom_checkboxes[1] = add_item(menu, "Completeness", NULL);
+ fom->fom_checkboxes[2] = add_item(menu, "Redundancy", NULL);
add_separator(menu);
- add_fom(menu, "CCano", "CC<sub>ano</sub>");
- add_fom(menu, "Rano", "R<sub>ano</sub>");
- add_fom(menu, "Rano ÷ Rsplit", "R<sub>ano</sub> ÷ R<sub>split</sub>");
- add_fom(menu, "RMS anomalous correlation ratio", NULL);
+ fom->fom_checkboxes[3] = add_item(menu, "Rsplit", "R<sub>split</sub>");
+ fom->fom_checkboxes[4] = add_item(menu, "CC", "CC<sub>½</sub>");
+ fom->fom_checkboxes[5] = add_item(menu, "CC*", "CC<sup>*</sup>");
add_separator(menu);
- add_fom(menu, "Fraction of differences within 1σ(I)", NULL);
- add_fom(menu, "Fraction of differences within 2σ(I)", NULL);
+ fom->fom_checkboxes[6] = add_item(menu, "CCano", "CC<sub>ano</sub>");
+ fom->fom_checkboxes[7] = add_item(menu, "Rano", "R<sub>ano</sub>");
+ fom->fom_checkboxes[8] = add_item(menu, "Rano ÷ Rsplit",
+ "R<sub>ano</sub> ÷ R<sub>split</sub>");
+ fom->fom_checkboxes[9] = add_item(menu, "RMS anomalous correlation ratio", NULL);
+ add_separator(menu);
+ fom->fom_checkboxes[10] = add_item(menu, "Fraction of differences within 1σ(I)", NULL);
+ fom->fom_checkboxes[11] = add_item(menu, "Fraction of differences within 2σ(I)", NULL);
+
+ /* Order must match the list above */
+ fom->fom_types[0] = FOM_SNR;
+ fom->fom_types[1] = FOM_COMPLETENESS;
+ fom->fom_types[2] = FOM_REDUNDANCY;
+
+ fom->fom_types[3] = FOM_RSPLIT;
+ fom->fom_types[4] = FOM_CC;
+ fom->fom_types[5] = FOM_CCSTAR;
+
+ fom->fom_types[6] = FOM_CCANO;
+ fom->fom_types[7] = FOM_RANO;
+ fom->fom_types[8] = FOM_RANORSPLIT;
+ fom->fom_types[9] = FOM_CRDANO;
+
+ fom->fom_types[10] = FOM_D1SIG;
+ fom->fom_types[11] = FOM_D2SIG;
+
+ fom->n_foms = 12;
return menu;
}
+static GtkWidget *make_dataset_menu(struct fom_window *win)
+{
+ GtkWidget *menu;
+ GtkWidget *item;
+ int i;
+
+ menu = gtk_menu_new();
+
+ item = gtk_tearoff_menu_item_new();
+ gtk_menu_shell_append(GTK_MENU_SHELL(menu), item);
+ gtk_widget_show_all(item);
+
+ for ( i=0; i<win->proj->n_merge_results; i++ ) {
+
+ const char *ds_name = win->proj->merge_results[i].name;
+
+ /* Yes, I'm lazy */
+ if ( i >= MAX_DATASETS ) {
+ ERROR("Too many datasets - ignoring %s\n", ds_name);
+ continue;
+ }
+
+ win->dataset_checkboxes[i] = add_item(menu, ds_name, NULL);
+ win->dataset_names[i] = strdup(ds_name);
+ win->n_datasets++;
+ }
+
+ return menu;
+}
+
+
+static void cell_file_clear_sig(GtkButton *buton,
+ struct fom_window *f)
+{
+ gtk_file_chooser_set_filename(GTK_FILE_CHOOSER(f->cell_chooser),
+ "(none)");
+}
+
+
gint fom_sig(GtkWidget *widget, struct crystfelproject *proj)
{
GtkWidget *dialog;
@@ -116,23 +399,28 @@ gint fom_sig(GtkWidget *widget, struct crystfelproject *proj)
GtkWidget *vbox;
GtkWidget *hbox;
GtkWidget *label;
- GtkWidget *combo;
GtkWidget *button;
- GtkWidget *entry;
- GtkWidget *check;
GtkWidget *da;
- int i;
char tmp[64];
+ struct fom_window *f;
+
+ f = malloc(sizeof(struct fom_window));
+ if ( f == NULL ) return 0;
+
+ f->proj = proj;
+ f->n_datasets = 0;
+ f->n_foms = 0;
dialog = gtk_dialog_new_with_buttons("Calculate figures of merit",
GTK_WINDOW(proj->window),
GTK_DIALOG_DESTROY_WITH_PARENT,
+ "Calculate", GTK_RESPONSE_APPLY,
"Close", GTK_RESPONSE_CLOSE,
NULL);
g_signal_connect(G_OBJECT(dialog), "response",
G_CALLBACK(fom_response_sig),
- proj);
+ f);
vbox = gtk_vbox_new(FALSE, 0.0);
content_area = gtk_dialog_get_content_area(GTK_DIALOG(dialog));
@@ -142,19 +430,14 @@ gint fom_sig(GtkWidget *widget, struct crystfelproject *proj)
hbox = gtk_hbox_new(FALSE, 0.0);
gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox),
FALSE, FALSE, 4.0);
- label = gtk_label_new("Merged results:");
+ label = gtk_label_new("Results to show:");
gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label),
FALSE, FALSE, 4.0);
- combo = gtk_combo_box_text_new();
- gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(combo),
+ button = gtk_menu_button_new();
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(button),
FALSE, FALSE, 4.0);
- for ( i=0; i<proj->n_merge_results; i++) {
- gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(combo),
- proj->merge_results[i].name,
- proj->merge_results[i].name);
- }
- gtk_combo_box_set_active(GTK_COMBO_BOX(combo),
- proj->n_merge_results-1);
+ gtk_menu_button_set_popup(GTK_MENU_BUTTON(button),
+ make_dataset_menu(f));
label = gtk_label_new("Figures of merit to show:");
gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label),
@@ -163,7 +446,7 @@ gint fom_sig(GtkWidget *widget, struct crystfelproject *proj)
gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(button),
FALSE, FALSE, 4.0);
gtk_menu_button_set_popup(GTK_MENU_BUTTON(button),
- make_fom_menu());
+ make_fom_menu(f));
hbox = gtk_hbox_new(FALSE, 0.0);
gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox),
@@ -171,45 +454,71 @@ gint fom_sig(GtkWidget *widget, struct crystfelproject *proj)
label = gtk_label_new("Resolution range:");
gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label),
FALSE, FALSE, 4.0);
- entry = gtk_entry_new();
- gtk_entry_set_width_chars(GTK_ENTRY(entry), 4);
+ f->min_res = gtk_entry_new();
+ gtk_entry_set_width_chars(GTK_ENTRY(f->min_res), 4);
snprintf(tmp, 64, "%.2f", proj->fom_res_min);
- gtk_entry_set_text(GTK_ENTRY(entry), tmp);
- gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(entry),
+ gtk_entry_set_text(GTK_ENTRY(f->min_res), tmp);
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(f->min_res),
FALSE, FALSE, 4.0);
label = gtk_label_new("to");
gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label),
FALSE, FALSE, 4.0);
- entry = gtk_entry_new();
- gtk_entry_set_width_chars(GTK_ENTRY(entry), 4);
+ f->max_res = gtk_entry_new();
+ gtk_entry_set_width_chars(GTK_ENTRY(f->max_res), 4);
snprintf(tmp, 64, "%.2f", proj->fom_res_max);
- gtk_entry_set_text(GTK_ENTRY(entry), tmp);
- gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(entry),
+ gtk_entry_set_text(GTK_ENTRY(f->max_res), tmp);
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(f->max_res),
FALSE, FALSE, 4.0);
label = gtk_label_new("Å. Number of bins:");
gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label),
FALSE, FALSE, 4.0);
- entry = gtk_entry_new();
- gtk_entry_set_width_chars(GTK_ENTRY(entry), 4);
- gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(entry),
+ f->num_bins = gtk_entry_new();
+ gtk_entry_set_width_chars(GTK_ENTRY(f->num_bins), 4);
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(f->num_bins),
FALSE, FALSE, 4.0);
snprintf(tmp, 64, "%i", proj->fom_nbins);
- gtk_entry_set_text(GTK_ENTRY(entry), tmp);
+ gtk_entry_set_text(GTK_ENTRY(f->num_bins), tmp);
hbox = gtk_hbox_new(FALSE, 0.0);
gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox),
FALSE, FALSE, 4.0);
- check = gtk_check_button_new_with_label("Discard reflections with I/sigI less than");
- gtk_toggle_button_set_active(GTK_TOGGLE_BUTTON(check),
- proj->fom_use_min_snr);
- gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(check),
+ label = gtk_label_new("Minimum I/sigI:");
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label),
FALSE, FALSE, 4.0);
- entry = gtk_entry_new();
- gtk_entry_set_width_chars(GTK_ENTRY(entry), 4);
- gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(entry),
+ f->min_snr = gtk_entry_new();
+ gtk_entry_set_width_chars(GTK_ENTRY(f->min_snr), 4);
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(f->min_snr),
FALSE, FALSE, 4.0);
snprintf(tmp, 64, "%.2f", proj->fom_min_snr);
- gtk_entry_set_text(GTK_ENTRY(entry), tmp);
+ gtk_entry_set_text(GTK_ENTRY(f->min_snr), tmp);
+ label = gtk_label_new("Minimum measurements per reflection:");
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label),
+ FALSE, FALSE, 4.0);
+ f->min_meas = gtk_entry_new();
+ gtk_entry_set_width_chars(GTK_ENTRY(f->min_meas), 4);
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(f->min_meas),
+ FALSE, FALSE, 4.0);
+ snprintf(tmp, 64, "%i", proj->fom_min_meas);
+ gtk_entry_set_text(GTK_ENTRY(f->min_meas), tmp);
+
+ hbox = gtk_hbox_new(FALSE, 0.0);
+ gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox),
+ FALSE, FALSE, 4.0);
+ label = gtk_label_new("Unit cell file:");
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label),
+ FALSE, FALSE, 4.0);
+ f->cell_chooser = gtk_file_chooser_button_new("Unit cell file",
+ GTK_FILE_CHOOSER_ACTION_OPEN);
+ gtk_file_chooser_set_local_only(GTK_FILE_CHOOSER(f->cell_chooser),
+ TRUE);
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(f->cell_chooser),
+ FALSE, FALSE, 4.0);
+ button = gtk_button_new_from_icon_name("edit-clear",
+ GTK_ICON_SIZE_BUTTON);
+ g_signal_connect(G_OBJECT(button), "clicked",
+ G_CALLBACK(cell_file_clear_sig), f);
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(button),
+ FALSE, FALSE, 4.0);
da = gtk_drawing_area_new();
gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(da),
diff --git a/src/gui_project.c b/src/gui_project.c
index c8257d49..cfede5e1 100644
--- a/src/gui_project.c
+++ b/src/gui_project.c
@@ -1017,11 +1017,12 @@ void default_project(struct crystfelproject *proj)
proj->merge_results = NULL;
proj->n_merge_results = 0;
- proj->fom_res_min = 0.0;
- proj->fom_res_max = INFINITY;
+ proj->fom_res_min = 100.0;
+ proj->fom_res_max = 5.0;
proj->fom_nbins = 20;
- proj->fom_min_snr = 0.0;
- proj->fom_use_min_snr = 0;
+ proj->fom_min_snr = -INFINITY;
+ proj->fom_min_meas = 1;
+ proj->fom_cell_filename = NULL;
}
diff --git a/src/gui_project.h b/src/gui_project.h
index f9f34194..3458b928 100644
--- a/src/gui_project.h
+++ b/src/gui_project.h
@@ -270,7 +270,8 @@ struct crystfelproject {
double fom_res_max;
int fom_nbins;
double fom_min_snr;
- int fom_use_min_snr;
+ int fom_min_meas;
+ char *fom_cell_filename;
};
extern enum match_type_id decode_matchtype(const char *type_id);
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-05 20:28:45 +0000