/* * gui_merge.c * * Merging via CrystFEL 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; struct gui_job_notes_page *notes_page; GtkWidget *backend_combo; GtkWidget *backend_opts_widget; GtkWidget *backend_opts_box; GtkWidget *job_title_entry; GtkWidget *model_combo; GtkWidget *input_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, 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_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; const char *results_name; 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->notes_page->textview)); 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); results_name = gtk_combo_box_get_active_id(GTK_COMBO_BOX(njp->input_combo)); if ( results_name == NULL ) { ERROR("Please select the input\n"); return; } if ( run_merging(njp->proj, results_name, 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 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 *label; GtkWidget *content_area; GtkWidget *vbox; GtkWidget *hbox; GtkWidget *backend_page; int i; struct new_merging_job_params *njp; if ( proj->merging_opts != NULL ) return FALSE; 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); hbox = gtk_box_new(GTK_ORIENTATION_HORIZONTAL, 8); gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(hbox), FALSE, FALSE, 0); label = gtk_label_new("Job/output 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); } gtk_entry_set_placeholder_text(GTK_ENTRY(njp->job_title_entry), "merge-trial-1"); label = gtk_label_new("Input:"); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 4.0); njp->input_combo = gtk_combo_box_text_new(); gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(njp->input_combo), FALSE, FALSE, 4.0); for ( i=0; in_results; i++ ) { gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(njp->input_combo), proj->results[i].name, proj->results[i].name); } gtk_combo_box_set_active_id(GTK_COMBO_BOX(njp->input_combo), selected_result(proj)); 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)); backend_page = make_merging_backend_opts(njp); gtk_notebook_append_page(GTK_NOTEBOOK(proj->merging_opts), backend_page, gtk_label_new("Cluster/batch system")); njp->notes_page = add_job_notes_page(proj->merging_opts); gtk_dialog_set_default_response(GTK_DIALOG(dialog), GTK_RESPONSE_OK); gtk_widget_show_all(dialog); return FALSE; } static int write_partialator_script(const char *filename, struct gui_indexing_result *input, const char *n_thread_str, struct merging_params *params, const char *out_hkl) { FILE *fh; char *exe_path; int i; fh = fopen(filename, "w"); if ( fh == NULL ) return 1; fprintf(fh, "#!/bin/sh\n"); exe_path = get_crystfel_exe("partialator"); if ( exe_path == NULL ) return 1; fprintf(fh, "%s \\\n", exe_path); for ( i=0; in_streams; i++ ) { fprintf(fh, "%s \\\n", input->streams[i]); } fprintf(fh, " -j %s", n_thread_str); fprintf(fh, " -o %s", out_hkl); fprintf(fh, " -y %s", params->symmetry); fprintf(fh, " --polarisation=%s", params->polarisation); fprintf(fh, " --min-measurements=%i", params->min_measurements); fprintf(fh, " --max-adu=%f", params->max_adu); fprintf(fh, " --min-res=%f", params->min_res); fprintf(fh, " --push-res=%f", params->push_res); if ( params->twin_sym != NULL ) { fprintf(fh, " -w %s", params->twin_sym); } if ( params->custom_split != NULL ) { fprintf(fh, " --custom-split=%s", params->custom_split); } if ( !params->scale ) { fprintf(fh, " --no-scale"); } if ( !params->bscale ) { fprintf(fh, " --no-bscale"); } if ( !params->postref ) { fprintf(fh, " --no-pr"); } if ( !params->deltacchalf ) { fprintf(fh, " --no-deltacchalf"); } fprintf(fh, " --iterations=%i", params->niter); fprintf(fh, " >stdout.log 2>stderr.log\n"); fclose(fh); return 0; } static void add_process_hkl(FILE *fh, const char *exe_path, struct gui_indexing_result *input, struct merging_params *params, const char *out_hkl, const char *extra_arg, const char *out_suffix) { int i; fprintf(fh, "%s \\\n", exe_path); for ( i=0; in_streams; i++ ) { fprintf(fh, " %s \\\n", input->streams[i]); } fprintf(fh, " -o %s%s", out_hkl, out_suffix); fprintf(fh, " -y %s", params->symmetry); if ( params->scale ) { fprintf(fh, " --scale"); } fprintf(fh, " --polarisation=%s", params->polarisation); fprintf(fh, " --min-measurements=%i", params->min_measurements); fprintf(fh, " --max-adu=%f", params->max_adu); fprintf(fh, " --min-res=%f", params->min_res); fprintf(fh, " --push-res=%f", params->push_res); fprintf(fh, " %s >>stdout.log 2>>stderr.log\n", extra_arg); } static int write_process_hkl_script(const char *filename, struct gui_indexing_result *input, struct merging_params *params, const char *out_hkl) { FILE *fh; char *exe_path; fh = fopen(filename, "w"); if ( fh == NULL ) return 1; fprintf(fh, "#!/bin/sh\n"); exe_path = get_crystfel_exe("process_hkl"); if ( exe_path == NULL ) return 1; add_process_hkl(fh, exe_path, input, params, out_hkl, "", ""); add_process_hkl(fh, exe_path, input, params, out_hkl, "--even-only", "1"); add_process_hkl(fh, exe_path, input, params, out_hkl, "--odd-only", "2"); fclose(fh); return 0; } int write_merge_script(const char *filename, struct gui_indexing_result *input, const char *n_thread_str, struct merging_params *params, const char *out_hkl) { if ( strcmp(params->model, "process_hkl") == 0 ) { return write_process_hkl_script(filename, input, params, out_hkl); } else { return write_partialator_script(filename, input, n_thread_str, params, out_hkl); } } double read_merge_progress(char *logfile_str, enum gui_job_type type) { FILE *fh; double frac_complete = 0.0; fh = fopen(logfile_str, "r"); if ( fh == NULL ) return 0.0; do { char line[1024]; if ( fgets(line, 1024, fh) == NULL ) break; if ( type == GUI_JOB_PROCESS_HKL ) { frac_complete += 1.0/3.0; } else if ( type == GUI_JOB_PROCESS_HKL_SCALE ) { frac_complete += 1.0/6.0; } else { int cycle, max_cycles; assert(type == GUI_JOB_PARTIALATOR); if ( strcmp(line, "Initial partiality calculation...\n") == 0 ) { frac_complete = 0.1; } if ( sscanf(line, "Scaling and refinement cycle %d of %d\n", &cycle, &max_cycles) == 2 ) { frac_complete = 0.1 + 0.8*(double)cycle/max_cycles; } if ( strcmp(line, "Final merge...\n") == 0 ) { frac_complete = 0.9; } if ( strncmp(line, "Writing two-way split", 20) == 0 ) { frac_complete = 1.0; } } } while ( 1 ); fclose(fh); return frac_complete; }