diff options
Diffstat (limited to 'src/cell_explorer.c')
| -rw-r--r-- | src/cell_explorer.c | 89 |
1 files changed, 89 insertions, 0 deletions
diff --git a/src/cell_explorer.c b/src/cell_explorer.c index 69dd7178..4aeed6f6 100644 --- a/src/cell_explorer.c +++ b/src/cell_explorer.c @@ -976,6 +976,92 @@ static gint fit_sig(GtkWidget *widget, CellWindow *w) } +static void write_vals(FILE *fh, MultiHistogram *h, int nbin, char *cen, int cat) +{ + int *data; + int i; + fprintf(fh, "%s: ", cen); + data = multihistogram_get_data(h, cat); + for ( i=0; i<nbin; i++ ) { + fprintf(fh, "%i%s", data[i], (i==nbin-1) ? "\n" : ","); + } +} + + +static void write_multihistogram(FILE *fh, char *s, char *unit, HistoBox *h) +{ + fprintf(fh, "# %s. Range %f to %f %s. %i bins\n", + s, h->min, h->max, unit, h->n); + if ( h->have_fit ) { + fprintf(fh, "# Fitted curve: y = A.exp(-(x-B)^2/C^2, where " + "A = %f, B = %f, C = %f\n", + h->fit_a, h->fit_b, h->fit_c); + + } + write_vals(fh, h->h, h->n, "P", CAT_P); + write_vals(fh, h->h, h->n, "A", CAT_A); + write_vals(fh, h->h, h->n, "B", CAT_B); + write_vals(fh, h->h, h->n, "C", CAT_C); + write_vals(fh, h->h, h->n, "I", CAT_I); + write_vals(fh, h->h, h->n, "F", CAT_F); + write_vals(fh, h->h, h->n, "R", CAT_R); + write_vals(fh, h->h, h->n, "H", CAT_H); + write_vals(fh, h->h, h->n, "Excluded", CAT_EXCLUDE); +} + + +static int write_histogram_data(CellWindow *w, const char *filename) +{ + FILE *fh; + + fh = fopen(filename, "w"); + if ( fh == NULL ) return 1; + + fprintf(fh, "# Unit cell histogram data\n"); + fprintf(fh, "# NB All data is included, not just what was visible in the " + "cell_explorer window.\n"); + + write_multihistogram(fh, "a axis length", "Angstrom", w->hist_a); + write_multihistogram(fh, "b axis length", "Angstrom", w->hist_b); + write_multihistogram(fh, "c axis length", "Angstrom", w->hist_c); + write_multihistogram(fh, "alpha angle", "degrees", w->hist_al); + write_multihistogram(fh, "beta angle", "degrees", w->hist_be); + write_multihistogram(fh, "gamma angle", "degrees", w->hist_ga); + fclose(fh); + return 0; +} + + +static gint savedata_sig(GtkWidget *widget, CellWindow *w) +{ + GtkWidget *d; + gint r; + + d = gtk_file_chooser_dialog_new("Save Histogram Data", + GTK_WINDOW(w->window), + GTK_FILE_CHOOSER_ACTION_SAVE, + GTK_STOCK_CANCEL, GTK_RESPONSE_CANCEL, + GTK_STOCK_SAVE, GTK_RESPONSE_ACCEPT, + NULL); + gtk_file_chooser_set_do_overwrite_confirmation(GTK_FILE_CHOOSER(d), + TRUE); + r = gtk_dialog_run(GTK_DIALOG(d)); + if ( r == GTK_RESPONSE_ACCEPT ) { + + gchar *output_filename; + + output_filename = gtk_file_chooser_get_filename(GTK_FILE_CHOOSER(d)); + if ( write_histogram_data(w, output_filename) ) { + error_box(w, "Failed to save histogram data"); + } + g_free(output_filename); + + } + gtk_widget_destroy(d); + return FALSE; +} + + static int ninety(double a) { if ( fabs(rad2deg(a) - 90.0) < 0.3 ) return 1; @@ -1258,6 +1344,7 @@ static void add_menu_bar(CellWindow *w, GtkWidget *vbox) const char *ui = "<ui> <menubar name=\"cellwindow\">" "<menu name=\"file\" action=\"FileAction\">" " <menuitem name=\"savecell\" action=\"SaveCellAction\" />" + " <menuitem name=\"savedata\" action=\"SaveDataAction\" />" " <menuitem name=\"quit\" action=\"QuitAction\" />" "</menu>" "<menu name=\"tools\" action=\"ToolsAction\" >" @@ -1273,6 +1360,8 @@ static void add_menu_bar(CellWindow *w, GtkWidget *vbox) { "FileAction", NULL, "_File", NULL, NULL, NULL }, { "SaveCellAction", GTK_STOCK_SAVE, "_Create unit cell file", NULL, NULL, G_CALLBACK(savecell_sig) }, + { "SaveDataAction", GTK_STOCK_SAVE, "_Save histogram data", + NULL, NULL, G_CALLBACK(savedata_sig) }, { "QuitAction", GTK_STOCK_QUIT, "_Quit", NULL, NULL, G_CALLBACK(quit_sig) }, |