/* * gui_merge.c * * Peak search parts of GUI * * Copyright © 2020 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: * 2020 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 "gui_project.h" #include "crystfel_gui.h" #include "crystfelmergeopts.h" #include "gtk-util-routines.h" struct new_merging_job_params { struct crystfelproject *proj; GtkWidget *backend_combo; GtkWidget *backend_opts_widget; GtkWidget *backend_opts_box; GtkWidget *job_title_entry; GtkWidget *job_notes_text; GtkWidget *model_combo; }; static void free_new_merging_job_params(gpointer njp, GClosure *closure) { free(njp); } static void get_merging_opts(struct merging_params *opts, CrystFELMergeOpts *mo) { free(opts->model); opts->model = strdup(crystfel_merge_opts_get_model(mo)); free(opts->symmetry); opts->symmetry = strdup(crystfel_merge_opts_get_symmetry(mo)); opts->scale = crystfel_merge_opts_get_scale(mo); opts->bscale = crystfel_merge_opts_get_bscale(mo); opts->postref = crystfel_merge_opts_get_postref(mo); opts->niter = crystfel_merge_opts_get_niter(mo); free(opts->polarisation); opts->polarisation = strdup(crystfel_merge_opts_get_polarisation(mo)); opts->deltacchalf = crystfel_merge_opts_get_deltacchalf(mo); opts->min_measurements = crystfel_merge_opts_get_min_measurements(mo); opts->max_adu = crystfel_merge_opts_get_max_adu(mo); free(opts->custom_split); opts->custom_split = safe_strdup(crystfel_merge_opts_get_custom_split(mo)); free(opts->twin_sym); opts->twin_sym = safe_strdup(crystfel_merge_opts_get_twin_sym(mo)); opts->min_res = crystfel_merge_opts_get_min_res(mo); opts->push_res = crystfel_merge_opts_get_push_res(mo); } static int run_merging(struct crystfelproject *proj, int backend_idx, const char *job_title, const char *job_notes) { struct crystfel_backend *be; void *job_priv; const gchar *results_name; struct gui_result *input; /* Which result to merge? */ results_name = gtk_combo_box_get_active_id(GTK_COMBO_BOX(proj->results_combo)); input = find_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_merging(job_title, job_notes, proj, input, be->merging_opts_priv); if ( job_priv != NULL ) { char name[256]; snprintf(name, 255, "Merging data (%s)", job_title); add_running_task(proj, name, be, job_priv); return 0; } else { return 1; } } static void merging_response_sig(GtkWidget *dialog, gint resp, struct new_merging_job_params *njp) { if ( resp == GTK_RESPONSE_OK ) { int backend_idx; const char *job_title; char *job_notes; get_merging_opts(&njp->proj->merging_params, CRYSTFEL_MERGE_OPTS(njp->proj->merging_opts)); backend_idx = gtk_combo_box_get_active(GTK_COMBO_BOX(njp->backend_combo)); if ( backend_idx < 0 ) return; job_title = gtk_entry_get_text(GTK_ENTRY(njp->job_title_entry)); job_notes = get_all_text(GTK_TEXT_VIEW(njp->job_notes_text)); if ( job_title[0] == '\0' ) { ERROR("You must provide a job name.\n"); return; } free(njp->proj->merging_new_job_title); njp->proj->merging_new_job_title = strdup(job_title); if ( run_merging(njp->proj, backend_idx, job_title, job_notes) == 0 ) { gtk_widget_destroy(dialog); njp->proj->merging_opts = NULL; } free(job_notes); } else { gtk_widget_destroy(dialog); njp->proj->merging_opts = NULL; } } static void set_merging_opts(struct merging_params *opts, CrystFELMergeOpts *mo) { crystfel_merge_opts_set_model(mo, opts->model); crystfel_merge_opts_set_symmetry(mo, opts->symmetry); crystfel_merge_opts_set_scale(mo, opts->scale); crystfel_merge_opts_set_bscale(mo, opts->bscale); crystfel_merge_opts_set_postref(mo, opts->postref); crystfel_merge_opts_set_niter(mo, opts->niter); crystfel_merge_opts_set_polarisation(mo, opts->polarisation); crystfel_merge_opts_set_deltacchalf(mo, opts->deltacchalf); crystfel_merge_opts_set_min_measurements(mo, opts->min_measurements); crystfel_merge_opts_set_max_adu(mo, opts->max_adu); crystfel_merge_opts_set_custom_split(mo, opts->custom_split); crystfel_merge_opts_set_twin_sym(mo, opts->twin_sym); crystfel_merge_opts_set_min_res(mo, opts->min_res); crystfel_merge_opts_set_push_res(mo, opts->push_res); } static GtkWidget *make_merging_job_opts(struct crystfelproject *proj, struct new_merging_job_params *njp) { GtkWidget *box; GtkWidget *hbox; GtkWidget *label; GtkWidget *scroll; 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("Job name:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 0); njp->job_title_entry = gtk_entry_new(); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(njp->job_title_entry), TRUE, TRUE, 2.0); if ( proj->merging_new_job_title != NULL ) { gtk_entry_set_text(GTK_ENTRY(njp->job_title_entry), proj->merging_new_job_title); } label = gtk_label_new("This name will be used for a working subfolder"); gtk_label_set_markup(GTK_LABEL(label), "This name will be used for a working subfolder"); gtk_box_pack_start(GTK_BOX(box), GTK_WIDGET(label), FALSE, FALSE, 0); gtk_entry_set_placeholder_text(GTK_ENTRY(njp->job_title_entry), "merge-trial-1"); hbox = gtk_box_new(GTK_ORIENTATION_HORIZONTAL, 8); gtk_box_pack_start(GTK_BOX(box), GTK_WIDGET(hbox), TRUE, TRUE, 0); label = gtk_label_new("Notes:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 0); njp->job_notes_text = gtk_text_view_new(); scroll = gtk_scrolled_window_new(NULL, NULL); gtk_container_add(GTK_CONTAINER(scroll), njp->job_notes_text); gtk_scrolled_window_set_shadow_type(GTK_SCROLLED_WINDOW(scroll), GTK_SHADOW_ETCHED_IN); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(scroll), TRUE, TRUE, 2.0); label = gtk_label_new("The notes above will be placed in the job's folder as 'notes.txt'"); gtk_label_set_markup(GTK_LABEL(label), "The notes above will be placed in the job's folder as 'notes.txt'"); gtk_box_pack_start(GTK_BOX(box), GTK_WIDGET(label), FALSE, FALSE, 0); return box; } static void merging_backend_changed_sig(GtkWidget *combo, struct new_merging_job_params *njp) { int backend_idx; struct crystfel_backend *be; backend_idx = gtk_combo_box_get_active(GTK_COMBO_BOX(combo)); if ( backend_idx < 0 ) return; njp->proj->merging_backend_selected = backend_idx; be = &njp->proj->backends[backend_idx]; if ( njp->backend_opts_widget != NULL ) { gtk_widget_destroy(njp->backend_opts_widget); } njp->backend_opts_widget = be->make_merging_parameters_widget(be->merging_opts_priv); gtk_box_pack_start(GTK_BOX(njp->backend_opts_box), GTK_WIDGET(njp->backend_opts_widget), FALSE, FALSE, 0); gtk_widget_show_all(njp->backend_opts_widget); } static GtkWidget *make_merging_backend_opts(struct new_merging_job_params *njp) { 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); njp->backend_combo = gtk_combo_box_text_new(); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(njp->backend_combo), FALSE, FALSE, 0); for ( i=0; iproj->n_backends; i++ ) { gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(njp->backend_combo), njp->proj->backends[i].name, njp->proj->backends[i].friendly_name); } njp->backend_opts_box = gtk_box_new(GTK_ORIENTATION_VERTICAL, 0); gtk_box_pack_start(GTK_BOX(box), GTK_WIDGET(njp->backend_opts_box), FALSE, FALSE, 0); njp->backend_opts_widget = NULL; /* njp->backend_opts{_box} must exist before the following */ g_signal_connect(G_OBJECT(njp->backend_combo), "changed", G_CALLBACK(merging_backend_changed_sig), njp); gtk_combo_box_set_active(GTK_COMBO_BOX(njp->backend_combo), njp->proj->merging_backend_selected); return box; } gint merge_sig(GtkWidget *widget, struct crystfelproject *proj) { GtkWidget *dialog; GtkWidget *content_area; GtkWidget *vbox; GtkWidget *backend_page; GtkWidget *job_page; struct new_merging_job_params *njp; njp = malloc(sizeof(struct new_merging_job_params)); if ( njp == NULL ) return FALSE; njp->proj = proj; dialog = gtk_dialog_new_with_buttons("Merge", GTK_WINDOW(proj->window), GTK_DIALOG_DESTROY_WITH_PARENT, "Cancel", GTK_RESPONSE_CANCEL, "Run", GTK_RESPONSE_OK, NULL); g_signal_connect_data(G_OBJECT(dialog), "response", G_CALLBACK(merging_response_sig), njp, free_new_merging_job_params, 0); 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); proj->merging_opts = crystfel_merge_opts_new(); gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(proj->merging_opts), FALSE, FALSE, 8.0); set_merging_opts(&proj->merging_params, CRYSTFEL_MERGE_OPTS(proj->merging_opts)); job_page = make_merging_job_opts(proj, njp); gtk_notebook_prepend_page(GTK_NOTEBOOK(proj->merging_opts), job_page, gtk_label_new("Job name/notes")); backend_page = make_merging_backend_opts(njp); gtk_notebook_append_page(GTK_NOTEBOOK(proj->merging_opts), backend_page, gtk_label_new("Cluster/batch system")); gtk_dialog_set_default_response(GTK_DIALOG(dialog), GTK_RESPONSE_OK); gtk_widget_show_all(dialog); return FALSE; } static GSList *append_arg_str(GSList *args, const char *label, const char *val) { size_t len; char *str; len = strlen(label)+strlen(val)+4; str = malloc(len); if ( str == NULL ) return args; snprintf(str, 63, "--%s=%s", label, val); return g_slist_append(args, str); } static GSList *append_arg_int(GSList *args, const char *label, int val) { char *str = malloc(64); if ( str == NULL ) return args; snprintf(str, 63, "--%s=%i", label, val); return g_slist_append(args, str); } static GSList *append_arg_float(GSList *args, const char *label, float val) { char *str = malloc(64); if ( str == NULL ) return args; snprintf(str, 63, "--%s=%f", label, val); return g_slist_append(args, str); } static GSList *process_hkl_command_line(struct gui_result *input, struct merging_params *params) { GSList *args = NULL; char *exe_path; exe_path = get_crystfel_exe("process_hkl"); if ( exe_path == NULL ) return NULL; args = g_slist_append(args, exe_path); /* FIXME: For each stream */ args = append_arg_str(args, "input", input->streams[0]); args = append_arg_str(args, "symmetry", params->symmetry); if ( params->scale ) { args = g_slist_append(args, strdup("--scale")); } args = append_arg_str(args, "polarisation", params->polarisation); args = append_arg_int(args, "min-measurements", params->min_measurements); args = append_arg_float(args, "max-adu", params->max_adu); args = append_arg_float(args, "min-res", params->min_res); args = append_arg_float(args, "push-res", params->push_res); return args; } static GSList *partialator_command_line(const char *n_thread_str, struct gui_result *input, struct merging_params *params) { GSList *args = NULL; char *exe_path; exe_path = get_crystfel_exe("partialator"); if ( exe_path == NULL ) return NULL; args = g_slist_append(args, exe_path); /* FIXME: For each stream */ args = append_arg_str(args, "input", input->streams[0]); args = append_arg_str(args, "symmetry", params->symmetry); if ( params->twin_sym != NULL ) { args = g_slist_append(args, "-w"); args = g_slist_append(args, strdup(params->twin_sym)); } if ( params->custom_split != NULL ) { args = append_arg_str(args, "custom-split", params->custom_split); } if ( !params->scale ) { args = g_slist_append(args, "--no-scale"); } if ( !params->bscale ) { args = g_slist_append(args, "--no-bscale"); } if ( !params->postref ) { args = g_slist_append(args, "--no-pr"); } if ( !params->deltacchalf ) { args = g_slist_append(args, "no-deltacchalf"); } args = append_arg_int(args, "iterations", params->niter); args = append_arg_str(args, "polarisation", params->polarisation); args = append_arg_int(args, "min-measurements", params->min_measurements); args = append_arg_float(args, "max-adu", params->max_adu); args = append_arg_float(args, "min-res", params->min_res); args = append_arg_float(args, "push-res", params->push_res); return args; } char **merging_command_line(const char *n_thread_str, struct gui_result *input, struct merging_params *params) { GSList *args; char **arg_strings; GSList *args2; int i, n; if ( strcmp(params->model, "process_hkl") == 0 ) { args = process_hkl_command_line(input, params); } else { args = partialator_command_line(n_thread_str, input, params); } if ( args == NULL ) return NULL; n = g_slist_length(args); arg_strings = malloc((n+1)*sizeof(char *)); if ( arg_strings == NULL ) return NULL; args2 = args; for ( i=0; idata; args2 = args2->next; } arg_strings[n] = NULL; g_slist_free(args); return arg_strings; }