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authorThomas White <taw@physics.org>2022-12-19 18:08:06 +0100
committerThomas White <taw@physics.org>2022-12-19 18:14:31 +0100
commit5b47b8fd6f79f833663bb2d1fe9ee70d6ca2b3c0 (patch)
treeca412b615da4cf364691e5c0d0c66ef9659da71e /src
parent7000142590e20cd0a2effba3698c9c97044a605e (diff)
GUI: Add FoM export in sensible format
Fixes: https://gitlab.desy.de/thomas.white/crystfel/-/issues/26
Diffstat (limited to 'src')
-rw-r--r--src/gui_fom.c88
1 files changed, 86 insertions, 2 deletions
diff --git a/src/gui_fom.c b/src/gui_fom.c
index 0a528a73..123692aa 100644
--- a/src/gui_fom.c
+++ b/src/gui_fom.c
@@ -64,6 +64,12 @@ struct fom_window
int n_foms;
GtkWidget *fom_checkboxes[16];
enum fom_type fom_types[16];
+
+ struct fom_shells *calc_shells;
+ int calc_n_foms;
+ enum fom_type *calc_fom_types;
+ double **calc_fom_values;
+ double *calc_fom_overall;
};
@@ -311,13 +317,78 @@ static struct fom_context *dispatch_fom(RefList *all_refls,
}
+static void fom_export_response_sig(GtkWidget *dialog, gint resp,
+ struct fom_window *f)
+{
+ char *filename;
+ FILE *fh;
+ int i;
+
+ if ( resp != GTK_RESPONSE_OK ) {
+ gtk_widget_destroy(dialog);
+ return;
+ }
+
+ filename = gtk_file_chooser_get_filename(GTK_FILE_CHOOSER(dialog));
+ STATUS("Saving to %s\n", filename);
+
+ fh = fopen(filename, "w");
+ if ( fh == NULL ) return;
+
+ fprintf(fh, "\"1/d min/nm^-1\",\"1/d center/nm^-1\",\"1/d max/nm^-1\",\"d center/A\"");
+ for ( i=0; i<f->calc_n_foms; i++ ) {
+ fprintf(fh, ",\"%s\"", fom_name(f->calc_fom_types[i]));
+ }
+ fprintf(fh, "\n");
+ for ( i=0; i<f->calc_shells->nshells; i++ ) {
+ int j;
+ fprintf(fh, "%f,%f,%f,%f",
+ f->calc_shells->rmins[i]/1e9,
+ fom_shell_centre(f->calc_shells, i)/1e9,
+ f->calc_shells->rmaxs[i]/1e9,
+ 1e10/fom_shell_centre(f->calc_shells, i));
+ for ( j=0; j<f->calc_n_foms; j++ ) {
+ fprintf(fh, ",%f", f->calc_fom_values[j][i]);
+ }
+ fprintf(fh, "\n");
+ }
+
+ fprintf(fh, "\n\n");
+ for ( i=0; i<f->calc_n_foms; i++ ) {
+ fprintf(fh, "Overall %s = %f\n",
+ fom_name(f->calc_fom_types[i]),
+ f->calc_fom_overall[i]);
+ }
+
+ fprintf(fh, "\n\n");
+ fprintf(fh, "Note: R-factors are given as decimal numbers (usually <1), not as percentages.\n");
+ fclose(fh);
+
+ g_free(filename);
+ gtk_widget_destroy(dialog);
+}
+
+
static void fom_response_sig(GtkWidget *dialog, gint resp,
struct fom_window *f)
{
- if ( resp != GTK_RESPONSE_APPLY ) {
+ if ( resp == GTK_RESPONSE_CLOSE ) {
gtk_widget_destroy(dialog);
return;
}
+
+ if ( resp == GTK_RESPONSE_ACCEPT ) {
+ GtkWidget *w;
+ w = gtk_file_chooser_dialog_new("Export filename",
+ GTK_WINDOW(f->proj->window),
+ GTK_FILE_CHOOSER_ACTION_SAVE,
+ "Export", GTK_RESPONSE_OK,
+ NULL);
+ gtk_file_chooser_set_do_overwrite_confirmation(GTK_FILE_CHOOSER(w), TRUE);
+ g_signal_connect(G_OBJECT(w), "response",
+ G_CALLBACK(fom_export_response_sig), f);
+ gtk_widget_show_all(w);
+ }
}
@@ -394,6 +465,7 @@ static void update_fom(GtkWidget *widget, struct fom_window *f)
double *shell_centers = malloc(shells->nshells*sizeof(double));
double **fom_values = malloc(f->n_foms*sizeof(double *));
+ double *overall_values = malloc(f->n_foms*sizeof(double));
enum fom_type *fom_types = malloc(f->n_foms*sizeof(enum fom_type));
int fomi = 0;
@@ -416,19 +488,29 @@ static void update_fom(GtkWidget *widget, struct fom_window *f)
fom_types[fomi] = f->fom_types[fom];
fom_values[fomi] = make_fom_vals(fctx, shells);
+ overall_values[fomi] = fom_overall_value(fctx);
fomi++;
}
+ free(f->calc_fom_overall);
+ /* All the other old memory is freed by CrystFELFoMGraph
+ * during the set_data call */
+
shell_centers = make_shell_centers(shells);
crystfel_fom_graph_set_data(CRYSTFEL_FOM_GRAPH(f->graph),
shell_centers, shells->nshells,
fom_types, fom_values, fomi);
+ f->calc_shells = shells;
+ f->calc_n_foms = fomi;
+ f->calc_fom_types = fom_types;
+ f->calc_fom_values = fom_values;
+ f->calc_fom_overall = overall_values;
+
reflist_free(all_refls);
reflist_free(all_refls_anom);
free_symoplist(sym);
-
}
@@ -608,10 +690,12 @@ gint fom_sig(GtkWidget *widget, struct crystfelproject *proj)
f->proj = proj;
f->n_foms = 0;
+ f->calc_fom_overall = NULL;
dialog = gtk_dialog_new_with_buttons("Calculate figures of merit",
GTK_WINDOW(proj->window),
GTK_DIALOG_DESTROY_WITH_PARENT,
+ "Export", GTK_RESPONSE_ACCEPT,
"Close", GTK_RESPONSE_CLOSE,
NULL);