/* * gui_fom.c * * Figures of merit via CrystFEL GUI * * Copyright © 2020-2021 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: * 2020-2021 Thomas White * * This file is part of CrystFEL. * * CrystFEL is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 3 of the License, or * (at your option) any later version. * * CrystFEL is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with CrystFEL. If not, see . * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include #include #include "gui_project.h" #include "crystfel_gui.h" #include "gtk-util-routines.h" #define MAX_DATASETS (64) 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]; 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; in_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; inshells; i++ ) { STATUS("%10f %10f %10i\n", fom_shell_centre(shells, i)/1e9, fom_shell_value(fctx, i), fom_shell_num_reflections(fctx, i)); } } static int load_dataset(struct gui_merge_result *result, int need_ano, UnitCell *cell, double min_res, double max_res, int min_meas, double min_snr, SymOpList **psym, RefList **pall_refls, RefList **pall_refls_anom, RefList **ppart1, RefList **ppart2, RefList **ppart1_anom, RefList **ppart2_anom) { RefList *raw_refl; RefList *raw_part1; RefList *raw_part2; RefList *all_refls = NULL; RefList *all_refls_anom = NULL; RefList *part1 = NULL; RefList *part2 = NULL; RefList *part1_anom = NULL; RefList *part2_anom = NULL; SymOpList *sym; char *sym_str; char *sym_str_part1; char *sym_str_part2; raw_refl = read_reflections_2(result->hkl, &sym_str); if ( raw_refl == NULL ) { ERROR("Failed to load dataset %s (%s)\n", result->name, result->hkl); return 1; } raw_part1 = read_reflections_2(result->hkl1, &sym_str_part1); if ( raw_part1 == NULL ) { ERROR("Failed to load part 1 dataset %s (%s)\n", result->name, result->hkl1); return 1; } raw_part2 = read_reflections_2(result->hkl2, &sym_str_part2); if ( raw_part2 == NULL ) { ERROR("Failed to load part 2 dataset %s (%s)\n", result->name, result->hkl2); return 1; } if ( (sym_str == NULL) || (sym_str_part1 == NULL) || (sym_str_part2 == NULL) ) { ERROR("Reflection list has no point group\n"); reflist_free(raw_refl); reflist_free(raw_part1); reflist_free(raw_part2); return 1; } if ( (strcmp(sym_str, sym_str_part1) != 0) || (strcmp(sym_str, sym_str_part2) != 0) ) { ERROR("Datasets do not have the same point group!\n"); free(sym_str); free(sym_str_part1); free(sym_str_part2); reflist_free(raw_refl); reflist_free(raw_part1); reflist_free(raw_part2); return 1; } sym = get_pointgroup(sym_str); free(sym_str); free(sym_str_part1); free(sym_str_part2); fom_select_reflections(raw_refl, &all_refls, cell, sym, 1e10/min_res, 1e10/max_res, min_snr, 0, 0, min_meas); if ( all_refls == NULL ) { ERROR("Failed to select reflections for dataset '%s'\n", result->name); reflist_free(raw_refl); reflist_free(raw_part1); reflist_free(raw_part2); return 1; } fom_select_reflection_pairs(raw_part1, raw_part2, &part1, &part2, cell, sym, 0, 1e10/min_res, 1e10/max_res, min_snr, 0, 0, min_meas); if ( (part1 == NULL) || (part2 == NULL) ) { ERROR("Failed to select reflection pairs for dataset '%s'\n", result->name); reflist_free(all_refls); reflist_free(raw_refl); reflist_free(raw_part1); reflist_free(raw_part2); return 1; } STATUS("%s: accepted %i reflections out of %i\n", result->hkl, num_reflections(all_refls), num_reflections(raw_refl)); if ( need_ano ) { fom_select_reflections(raw_refl, &all_refls_anom, cell, sym, 1e10/min_res, 1e10/max_res, min_snr, 0, 0, min_meas); if ( all_refls_anom == NULL ) { ERROR("Failed to load dataset '%s'\n", result->name); reflist_free(raw_refl); return 1; } fom_select_reflection_pairs(raw_part1, raw_part2, &part1_anom, &part2_anom, cell, sym, 1, 1e10/min_res, 1e10/max_res, min_snr, 0, 0, min_meas); if ( (part1_anom == NULL) || (part2_anom == NULL) ) { ERROR("Failed to select anomalous reflection pairs " "for dataset '%s'\n", result->name); reflist_free(part1); reflist_free(part2); reflist_free(all_refls); reflist_free(raw_refl); reflist_free(raw_part1); reflist_free(raw_part2); return 1; } } reflist_free(raw_refl); reflist_free(raw_part1); reflist_free(raw_part2); *pall_refls = all_refls; *pall_refls_anom = all_refls_anom; *ppart1 = part1; *ppart2 = part2; *ppart1_anom = part1_anom; *ppart2_anom = part2_anom; *psym = sym; return 0; } static struct fom_context *dispatch_fom(RefList *all_refls, RefList *all_refls_anom, RefList *part1, RefList *part2, RefList *part1_anom, RefList *part2_anom, UnitCell *cell, struct fom_shells *shells, const SymOpList *sym, enum fom_type fom) { if ( fom_is_anomalous(fom) ) { if ( fom_is_comparison(fom) ) { if ( part1_anom == NULL ) return NULL; if ( part2_anom == NULL ) return NULL; return fom_calculate(part1_anom, part2_anom, cell, shells, fom, 1, sym); } else { if ( all_refls_anom == NULL ) return NULL; return fom_calculate(all_refls_anom, NULL, cell, shells, fom, 1, sym); } } else { if ( fom_is_comparison(fom) ) { if ( part1 == NULL ) return NULL; if ( part2 == NULL ) return NULL; return fom_calculate(part1, part2, cell, shells, fom, 1, sym); } else { if ( all_refls == NULL ) return NULL; return fom_calculate(all_refls, NULL, cell, shells, fom, 1, sym); } } } static void fom_response_sig(GtkWidget *dialog, gint resp, struct fom_window *f) { 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; dsn_datasets; ds++ ) { struct gui_merge_result *result; SymOpList *sym = NULL; RefList *all_refls = NULL; RefList *all_refls_anom = NULL; RefList *part1 = NULL; RefList *part2 = NULL; RefList *part1_anom = NULL; RefList *part2_anom = NULL; if ( !menu_selected(f->dataset_checkboxes[ds]) ) continue; /* Load dataset */ result = find_merge_result_by_name(f->proj, f->dataset_names[ds]); if ( load_dataset(result, need_ano, cell, f->proj->fom_res_min, f->proj->fom_res_max, f->proj->fom_min_meas, f->proj->fom_min_snr, &sym, &all_refls, &all_refls_anom, &part1, &part2, &part1_anom, &part2_anom) ) { continue; } for ( fom=0; fomn_foms; fom++ ) { struct fom_context *fctx; if ( !fom_selected(f, fom) ) continue; fctx = dispatch_fom(all_refls, all_refls_anom, part1, part2, part1_anom, part2_anom, cell, shells, sym, f->fom_types[fom]); 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); } reflist_free(all_refls); reflist_free(all_refls_anom); free_symoplist(sym); } } static GtkWidget *add_item(GtkWidget *menu, const char *text, const char *markup) { GtkWidget *label; GtkWidget *item; item = gtk_check_menu_item_new(); label = gtk_label_new(text); if ( markup != NULL ) { gtk_label_set_markup(GTK_LABEL(label), markup); } gtk_misc_set_alignment(GTK_MISC(label), 0.0, 0.5); gtk_container_add(GTK_CONTAINER(item), label); gtk_widget_show_all(item); gtk_menu_shell_append(GTK_MENU_SHELL(menu), item); return item; } static void add_separator(GtkWidget *menu) { GtkWidget *item; item = gtk_separator_menu_item_new(); gtk_menu_shell_append(GTK_MENU_SHELL(menu), item); gtk_widget_show_all(item); } static GtkWidget *make_fom_menu(struct fom_window *fom) { GtkWidget *menu; GtkWidget *item; menu = gtk_menu_new(); item = gtk_tearoff_menu_item_new(); gtk_menu_shell_append(GTK_MENU_SHELL(menu), item); gtk_widget_show_all(item); /* 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); fom->fom_checkboxes[3] = add_item(menu, "Rsplit", "Rsplit"); fom->fom_checkboxes[4] = add_item(menu, "CC", "CC½"); fom->fom_checkboxes[5] = add_item(menu, "CC*", "CC*"); add_separator(menu); fom->fom_checkboxes[6] = add_item(menu, "CCano", "CCano"); fom->fom_checkboxes[7] = add_item(menu, "Rano", "Rano"); fom->fom_checkboxes[8] = add_item(menu, "Rano ÷ Rsplit", "Rano ÷ Rsplit"); 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; iproj->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; GtkWidget *content_area; GtkWidget *vbox; GtkWidget *hbox; GtkWidget *label; GtkWidget *button; GtkWidget *da; 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), f); vbox = gtk_vbox_new(FALSE, 0.0); content_area = gtk_dialog_get_content_area(GTK_DIALOG(dialog)); gtk_container_add(GTK_CONTAINER(content_area), vbox); gtk_container_set_border_width(GTK_CONTAINER(content_area), 8); 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("Results to show:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); button = gtk_menu_button_new(); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(button), FALSE, FALSE, 4.0); 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), FALSE, FALSE, 4.0); button = gtk_menu_button_new(); 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(f)); 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("Resolution range:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); 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(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); 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(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); 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(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); label = gtk_label_new("Minimum I/sigI:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); 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(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); if ( proj->fom_cell_filename != NULL ) { gtk_file_chooser_set_filename(GTK_FILE_CHOOSER(f->cell_chooser), proj->fom_cell_filename); } 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), FALSE, FALSE, 4.0); gtk_dialog_set_default_response(GTK_DIALOG(dialog), GTK_RESPONSE_CLOSE); gtk_widget_show_all(dialog); return FALSE; }