/* * gui_ambi.c * * Resolve indexing ambiguities via CrystFEL GUI * * Copyright © 2021 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: * 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 "crystfelsymmetryselector.h" #include "gui_project.h" #include "crystfel_gui.h" #include "gtk-util-routines.h" struct ambi_window { struct crystfelproject *proj; struct gui_job_notes_page *notes_page; GtkWidget *jobname; GtkWidget *dataset; GtkWidget *limit_res; GtkWidget *min_res; GtkWidget *max_res; GtkWidget *niter; GtkWidget *use_ncorr; GtkWidget *ncorr; GtkWidget *sym; GtkWidget *source_sym; GtkWidget *operator; GtkWidget *use_source_sym; GtkWidget *use_operator; GtkWidget *backend_combo; GtkWidget *backend_opts_widget; GtkWidget *backend_opts_box; }; static int run_ambi(struct crystfelproject *proj, const char *results_name, int backend_idx, const char *job_title, const char *job_notes) { struct crystfel_backend *be; void *job_priv; struct gui_indexing_result *input; /* Which result to merge? */ input = find_indexing_result_by_name(proj, results_name); if ( input == NULL ) { ERROR("Please select a result first\n"); return 1; } be = &proj->backends[backend_idx]; job_priv = be->run_ambi(job_title, job_notes, proj, input, be->ambi_opts_priv); if ( job_priv != NULL ) { char name[256]; snprintf(name, 255, "Resolving indexing ambiguity (%s)", job_title); add_running_task(proj, name, be, job_priv); return 0; } else { return 1; } } static char *get_sym(GtkWidget *w) { return crystfel_symmetry_selector_get_group_symbol(CRYSTFEL_SYMMETRY_SELECTOR(w)); } static char *get_str(GtkWidget *w) { const char *text = gtk_entry_get_text(GTK_ENTRY(w)); if ( text == NULL ) return NULL; if ( text[0] == '\0' ) return NULL; return strdup(text); } static void ambi_response_sig(GtkWidget *dialog, gint resp, struct ambi_window *win) { int r = 0; if ( resp == GTK_RESPONSE_ACCEPT ) { int backend_idx; const char *job_title; char *job_notes; const char *results_name; win->proj->ambi_params.use_res = get_bool(win->limit_res); win->proj->ambi_params.res_min = get_float(win->min_res); win->proj->ambi_params.res_max = get_float(win->max_res); win->proj->ambi_params.niter = get_uint(win->niter); win->proj->ambi_params.use_ncorr = get_bool(win->use_ncorr); win->proj->ambi_params.ncorr = get_uint(win->ncorr); win->proj->ambi_params.sym = get_sym(win->sym); win->proj->ambi_params.source_sym = get_sym(win->source_sym); win->proj->ambi_params.operator = get_str(win->operator); win->proj->ambi_params.use_operator = get_bool(win->use_operator); /* "Minimum resolution" should be the bigger number */ if ( win->proj->ambi_params.res_min < win->proj->ambi_params.res_max ) { double tmp = win->proj->ambi_params.res_min; win->proj->ambi_params.res_min = win->proj->ambi_params.res_max; win->proj->ambi_params.res_max = tmp; } backend_idx = gtk_combo_box_get_active(GTK_COMBO_BOX(win->backend_combo)); if ( backend_idx < 0 ) return; job_title = gtk_entry_get_text(GTK_ENTRY(win->jobname)); job_notes = get_all_text(GTK_TEXT_VIEW(win->notes_page->textview)); if ( job_title[0] == '\0' ) { ERROR("You must provide a job name.\n"); return; } free(win->proj->ambi_new_job_title); win->proj->ambi_new_job_title = strdup(job_title); results_name = gtk_combo_box_get_active_id(GTK_COMBO_BOX(win->dataset)); if ( results_name == NULL ) { ERROR("Please select the input\n"); return; } if ( run_ambi(win->proj, results_name, backend_idx, job_title, job_notes) == 0 ) { gtk_widget_destroy(dialog); win->proj->ambi_opts = NULL; } free(job_notes); } if ( !r ) { gtk_widget_destroy(dialog); win->proj->ambi_opts = NULL; } } static GtkWidget *make_ambigator_options(struct ambi_window *win) { GtkWidget *vbox; GtkWidget *hbox; GtkWidget *label; char tmp[64]; struct crystfelproject *proj = win->proj; vbox = gtk_vbox_new(FALSE, 0.0); gtk_container_set_border_width(GTK_CONTAINER(vbox), 4); 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("Target ('real') point group:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); win->sym = crystfel_symmetry_selector_new(); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->sym), FALSE, FALSE, 4.0); crystfel_symmetry_selector_set_group_symbol(CRYSTFEL_SYMMETRY_SELECTOR(win->sym), proj->ambi_params.sym); hbox = gtk_hbox_new(FALSE, 0.0); gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox), FALSE, FALSE, 4.0); win->use_source_sym = gtk_radio_button_new_with_label(NULL, "Source ('twinned') point group:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->use_source_sym), FALSE, FALSE, 4.0); win->source_sym = crystfel_symmetry_selector_new(); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->source_sym), FALSE, FALSE, 4.0); crystfel_symmetry_selector_set_group_symbol(CRYSTFEL_SYMMETRY_SELECTOR(win->source_sym), proj->ambi_params.source_sym); g_signal_connect(G_OBJECT(win->use_source_sym), "toggled", G_CALLBACK(i_maybe_disable), win->source_sym); hbox = gtk_hbox_new(FALSE, 0.0); gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox), FALSE, FALSE, 4.0); win->use_operator = gtk_radio_button_new_with_label_from_widget(GTK_RADIO_BUTTON(win->use_source_sym), "Ambiguity operation:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->use_operator), FALSE, FALSE, 4.0); win->operator = gtk_entry_new(); if ( proj->ambi_params.operator != NULL ) { gtk_entry_set_text(GTK_ENTRY(win->operator), proj->ambi_params.operator); } gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->operator), FALSE, FALSE, 4.0); g_signal_connect(G_OBJECT(win->use_operator), "toggled", G_CALLBACK(i_maybe_disable), win->operator); if ( proj->ambi_params.use_operator ) { gtk_widget_set_sensitive(win->source_sym, FALSE); set_active(win->use_operator, TRUE); } else { gtk_widget_set_sensitive(win->operator, FALSE); set_active(win->use_source_sym, TRUE); } hbox = gtk_hbox_new(FALSE, 0.0); gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox), FALSE, FALSE, 4.0); win->limit_res = gtk_check_button_new_with_label("Restrict resolution range:"); set_active(win->limit_res, proj->ambi_params.use_res); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->limit_res), FALSE, FALSE, 4.0); win->min_res = gtk_entry_new(); gtk_entry_set_width_chars(GTK_ENTRY(win->min_res), 6); snprintf(tmp, 64, "%.2f", proj->ambi_params.res_min); gtk_entry_set_text(GTK_ENTRY(win->min_res), tmp); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->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); win->max_res = gtk_entry_new(); gtk_entry_set_width_chars(GTK_ENTRY(win->max_res), 6); snprintf(tmp, 64, "%.2f", proj->ambi_params.res_max); gtk_entry_set_text(GTK_ENTRY(win->max_res), tmp); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->max_res), FALSE, FALSE, 4.0); label = gtk_label_new("Å"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); g_signal_connect(G_OBJECT(win->limit_res), "toggled", G_CALLBACK(i_maybe_disable), win->min_res); g_signal_connect(G_OBJECT(win->limit_res), "toggled", G_CALLBACK(i_maybe_disable), win->max_res); gtk_widget_set_sensitive(win->min_res, proj->ambi_params.use_res); gtk_widget_set_sensitive(win->max_res, proj->ambi_params.use_res); hbox = gtk_hbox_new(FALSE, 0.0); gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox), FALSE, FALSE, 4.0); win->use_ncorr = gtk_check_button_new_with_label("Limit number of correlations to:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->use_ncorr), FALSE, FALSE, 4.0); win->ncorr = gtk_entry_new(); gtk_entry_set_width_chars(GTK_ENTRY(win->ncorr), 6); snprintf(tmp, 64, "%i", proj->ambi_params.ncorr); gtk_entry_set_text(GTK_ENTRY(win->ncorr), tmp); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->ncorr), FALSE, FALSE, 4.0); g_signal_connect(G_OBJECT(win->use_ncorr), "toggled", G_CALLBACK(i_maybe_disable), win->ncorr); set_active(win->use_ncorr, proj->ambi_params.use_ncorr); gtk_widget_set_sensitive(win->ncorr, proj->ambi_params.use_ncorr); 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("Number of iterations:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); win->niter = gtk_entry_new(); gtk_entry_set_width_chars(GTK_ENTRY(win->niter), 2); snprintf(tmp, 64, "%i", proj->ambi_params.niter); gtk_entry_set_text(GTK_ENTRY(win->niter), tmp); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->niter), FALSE, FALSE, 4.0); gtk_widget_show_all(vbox); return vbox; } static void ambi_backend_changed_sig(GtkWidget *combo, struct ambi_window *win) { int backend_idx; struct crystfel_backend *be; backend_idx = gtk_combo_box_get_active(GTK_COMBO_BOX(combo)); if ( backend_idx < 0 ) return; win->proj->ambi_backend_selected = backend_idx; be = &win->proj->backends[backend_idx]; if ( win->backend_opts_widget != NULL ) { gtk_widget_destroy(win->backend_opts_widget); } win->backend_opts_widget = be->make_ambi_parameters_widget(be->ambi_opts_priv); gtk_box_pack_start(GTK_BOX(win->backend_opts_box), GTK_WIDGET(win->backend_opts_widget), FALSE, FALSE, 0); gtk_widget_show_all(win->backend_opts_widget); } static GtkWidget *make_ambi_backend_opts(struct ambi_window *win) { GtkWidget *box; GtkWidget *hbox; GtkWidget *label; int i; box = gtk_box_new(GTK_ORIENTATION_VERTICAL, 8); gtk_container_set_border_width(GTK_CONTAINER(box), 8); hbox = gtk_box_new(GTK_ORIENTATION_HORIZONTAL, 8); gtk_box_pack_start(GTK_BOX(box), GTK_WIDGET(hbox), FALSE, FALSE, 0); label = gtk_label_new("Batch system:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 0); win->backend_combo = gtk_combo_box_text_new(); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->backend_combo), FALSE, FALSE, 0); for ( i=0; iproj->n_backends; i++ ) { gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(win->backend_combo), win->proj->backends[i].name, win->proj->backends[i].friendly_name); } win->backend_opts_box = gtk_box_new(GTK_ORIENTATION_VERTICAL, 0); gtk_box_pack_start(GTK_BOX(box), GTK_WIDGET(win->backend_opts_box), FALSE, FALSE, 0); win->backend_opts_widget = NULL; /* win->backend_opts{_box} must exist before the following */ g_signal_connect(G_OBJECT(win->backend_combo), "changed", G_CALLBACK(ambi_backend_changed_sig), win); gtk_combo_box_set_active(GTK_COMBO_BOX(win->backend_combo), win->proj->ambi_backend_selected); gtk_widget_show_all(box); return box; } gint ambi_sig(GtkWidget *widget, struct crystfelproject *proj) { GtkWidget *dialog; GtkWidget *content_area; GtkWidget *vbox; GtkWidget *hbox; GtkWidget *label; GtkWidget *notebook; GtkWidget *backend_page; struct ambi_window *win; char *new_title; int i; if ( proj->ambi_opts != NULL ) return FALSE; win = malloc(sizeof(struct ambi_window)); if ( win == NULL ) return 0; win->proj = proj; dialog = gtk_dialog_new_with_buttons("Resolve indexing ambiguity", GTK_WINDOW(proj->window), GTK_DIALOG_DESTROY_WITH_PARENT, "Close", GTK_RESPONSE_CLOSE, "Run", GTK_RESPONSE_ACCEPT, NULL); proj->ambi_opts = dialog; g_signal_connect(G_OBJECT(dialog), "response", G_CALLBACK(ambi_response_sig), win); 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); gtk_container_set_border_width(GTK_CONTAINER(vbox), 4); 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("Job/output name:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); win->jobname = gtk_entry_new(); gtk_entry_set_width_chars(GTK_ENTRY(win->jobname), 16); gtk_entry_set_placeholder_text(GTK_ENTRY(win->jobname), "ambi-trial-1"); new_title = make_new_job_title(proj->ambi_new_job_title); if ( new_title != NULL ) { gtk_entry_set_text(GTK_ENTRY(win->jobname), new_title); free(new_title); } gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->jobname), TRUE, TRUE, 4.0); label = gtk_label_new("Input:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); win->dataset = gtk_combo_box_text_new(); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(win->dataset), FALSE, FALSE, 4.0); for ( i=0; in_results; i++ ) { gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(win->dataset), proj->results[i].name, proj->results[i].name); } notebook = gtk_notebook_new(); gtk_notebook_set_tab_pos(GTK_NOTEBOOK(notebook), GTK_POS_LEFT); gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(notebook), FALSE, FALSE, 4.0); gtk_notebook_append_page(GTK_NOTEBOOK(notebook), make_ambigator_options(win), gtk_label_new("Indexing ambiguity")); backend_page = make_ambi_backend_opts(win); gtk_notebook_append_page(GTK_NOTEBOOK(notebook), backend_page, gtk_label_new("Cluster/batch system")); win->notes_page = add_job_notes_page(notebook); gtk_dialog_set_default_response(GTK_DIALOG(dialog), GTK_RESPONSE_CLOSE); gtk_widget_show_all(dialog); return FALSE; } int write_ambigator_script(const char *filename, struct gui_indexing_result *input, const char *n_thread_str, struct ambi_params *params, const char *out_stream) { FILE *fh; char *exe_path; int i; fh = fopen(filename, "w"); if ( fh == NULL ) return 1; fprintf(fh, "#!/bin/sh\n"); fprintf(fh, "cat \\\n"); for ( i=0; in_streams; i++ ) { fprintf(fh, "%s \\\n", input->streams[i]); } fprintf(fh, " > ambigator-input.stream\n"); exe_path = get_crystfel_exe("ambigator"); if ( exe_path == NULL ) return 1; fprintf(fh, "%s ambigator-input.stream \\\n", exe_path); fprintf(fh, " -j %s", n_thread_str); fprintf(fh, " -o %s", out_stream); fprintf(fh, " -y %s", params->sym); if ( params->use_operator ) { fprintf(fh, " --operator=%s", params->operator); } else { fprintf(fh, " -w %s", params->source_sym); } if ( params->use_res ) { fprintf(fh, " --lowres=%f", params->res_min); fprintf(fh, " --highres=%f", params->res_max); } if ( params->use_ncorr ) { fprintf(fh, " --ncorr=%i", params->ncorr); } fprintf(fh, " --iterations=%i", params->niter); fprintf(fh, " --fg-graph=fg.dat"); fprintf(fh, " >stdout.log 2>stderr.log\n"); fclose(fh); return 0; } double read_ambigator_progress(char *logfile_str, int niter) { FILE *fh; double iter_inc; double frac_complete = 0.0; iter_inc = 0.8/niter; fh = fopen(logfile_str, "r"); if ( fh == NULL ) return 0.0; do { char line[1024]; int junk; if ( fgets(line, 1024, fh) == NULL ) break; if ( strncmp(line, "Mean number of correlations per crystal:", 40) == 0 ) { frac_complete = 0.1; } if ( strncmp(line, "Mean f,g =", 10) == 0 ) { frac_complete += iter_inc; } if ( sscanf(line, "%d assignments are different from " "their starting values\n", &junk) == 1 ) { frac_complete = 1.0; } } while ( 1 ); fclose(fh); printf("got %f\n", frac_complete); return frac_complete; }