aboutsummaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorThomas White <taw@physics.org>2016-10-10 14:28:55 +0200
committerThomas White <taw@physics.org>2016-10-10 14:30:01 +0200
commit34198e6f92f19dfeb0ee13c0fcc60c82b05f85e3 (patch)
tree8d4824cf467199708db0db400820a3688a34e478
parent3f44edf747454fedbe8b990cb4b19ccce715d5ef (diff)
cell_explorer: Add "Save cell" function
-rw-r--r--src/cell_explorer.c266
1 files changed, 264 insertions, 2 deletions
diff --git a/src/cell_explorer.c b/src/cell_explorer.c
index 2d1c6cea..914e4740 100644
--- a/src/cell_explorer.c
+++ b/src/cell_explorer.c
@@ -45,6 +45,7 @@
#include "image.h"
#include "utils.h"
#include "index.h"
+#include "cell-utils.h"
#include "multihistogram.h"
@@ -144,6 +145,22 @@ typedef struct _cellwindow {
#define H_COL 0.8, 0.0, 0.0
#define R_COL 0.6, 0.6, 0.0
+static void error_box(CellWindow *w, const char *message)
+{
+ GtkWidget *window;
+
+ window = gtk_message_dialog_new(GTK_WINDOW(w->window),
+ GTK_DIALOG_DESTROY_WITH_PARENT,
+ GTK_MESSAGE_WARNING,
+ GTK_BUTTONS_CLOSE, "%s", message);
+ gtk_window_set_title(GTK_WINDOW(window), "Error");
+
+ g_signal_connect_swapped(window, "response",
+ G_CALLBACK(gtk_widget_destroy), window);
+ gtk_widget_show(window);
+}
+
+
static void set_col(cairo_t *cr, CellWindow *w, int cat)
{
if ( w->cols_on[cat] == 0 ) {
@@ -892,6 +909,248 @@ static gint fit_sig(GtkWidget *widget, CellWindow *w)
return TRUE;
}
+
+static int ninety(double a)
+{
+ if ( fabs(rad2deg(a) - 90.0) < 0.3 ) return 1;
+ return 0;
+}
+
+
+static int onetwenty(double a)
+{
+ if ( fabs(rad2deg(a) - 120.0) < 0.3 ) return 1;
+ return 0;
+}
+
+
+static int same2a(double a, double b)
+{
+ return rad2deg(fabs(a-b)) < 0.3;
+}
+
+
+static int same3a(double a, double b, double c)
+{
+ return same2a(a, b) && same2a(b, c);
+}
+
+
+static int same2(double a, double b)
+{
+ return within_tolerance(a, b, 1.0);
+}
+
+
+static int same3(double a, double b, double c)
+{
+ return same2(a, b) && same2(b, c);
+}
+
+
+static void guess_lattice_type(UnitCell *cell)
+{
+ double a, b, c, al, be, ga;
+ LatticeType lt;
+ char ua;
+
+ cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga);
+
+ /* Are all the angles close to 90 degrees? */
+ if ( ninety(al) && ninety(be) && ninety(ga) ) {
+ if ( same3(a, b, c) ) {
+ lt = L_CUBIC;
+ ua = '*';
+ } else if ( same2(a, b) ) {
+ lt = L_TETRAGONAL;
+ ua = 'c';
+ } else if ( same2(a, c) ) {
+ lt = L_TETRAGONAL;
+ ua = 'b';
+ } else if ( same2(b, c) ) {
+ lt = L_TETRAGONAL;
+ ua = 'a';
+ } else {
+ lt = L_ORTHORHOMBIC;
+ ua = '*';
+ }
+ } else if ( ninety(al) && ninety(be) && onetwenty(ga) ) {
+ lt = L_HEXAGONAL;
+ ua = 'c';
+ } else if ( ninety(al) && ninety(ga) && onetwenty(be) ) {
+ lt = L_HEXAGONAL;
+ ua = 'b';
+ } else if ( ninety(be) && ninety(ga) && onetwenty(al) ) {
+ lt = L_HEXAGONAL;
+ ua = 'a';
+ } else if ( ninety(al) && ninety(be) ) {
+ lt = L_MONOCLINIC;
+ ua = 'c';
+ } else if ( ninety(al) && ninety(ga) ) {
+ lt = L_MONOCLINIC;
+ ua = 'b';
+ } else if ( ninety(be) && ninety(ga) ) {
+ lt = L_MONOCLINIC;
+ ua = 'a';
+ } else if ( same3a(al, be, ga) && same3(a, b, c) ) {
+ lt = L_RHOMBOHEDRAL;
+ ua = '*';
+ } else {
+ lt = L_TRICLINIC;
+ ua = '*';
+ }
+
+ cell_set_lattice_type(cell, lt);
+ cell_set_unique_axis(cell, ua);
+}
+
+
+static int guess_centering(HistoBox *b, UnitCell *cell)
+{
+ int *data[8];
+ long int tots[8];
+ long int max = 0;
+ long int total = 0;
+ int i, j, mxj;
+
+ /* Since the six histograms (a,b,c,al,be,ga) come from the same cells,
+ * we only need to look at one of them */
+ data[0] = multihistogram_get_data(b->h, CAT_P);
+ data[1] = multihistogram_get_data(b->h, CAT_A);
+ data[2] = multihistogram_get_data(b->h, CAT_B);
+ data[3] = multihistogram_get_data(b->h, CAT_C);
+ data[4] = multihistogram_get_data(b->h, CAT_I);
+ data[5] = multihistogram_get_data(b->h, CAT_F);
+ data[6] = multihistogram_get_data(b->h, CAT_H);
+ data[7] = multihistogram_get_data(b->h, CAT_R);
+
+ for ( j=0; j<8; j++ ) {
+ tots[j] = 0;
+ for ( i=0; i<b->n; i++ ) {
+ tots[j] += data[j][i];
+ }
+ }
+
+ /* Which centering is most common? */
+ for ( j=0; j<8; j++ ) {
+ if ( tots[j] > max ) {
+ max = tots[j];
+ mxj = j;
+ }
+ total += tots[j];
+ }
+
+ switch ( mxj ) {
+
+ case 0 : cell_set_centering(cell, 'P'); break;
+ case 1 : cell_set_centering(cell, 'A'); break;
+ case 2 : cell_set_centering(cell, 'B'); break;
+ case 3 : cell_set_centering(cell, 'C'); break;
+ case 4 : cell_set_centering(cell, 'I'); break;
+ case 5 : cell_set_centering(cell, 'F'); break;
+ case 6 : cell_set_centering(cell, 'H'); break;
+ case 7 : cell_set_centering(cell, 'R'); break;
+
+ default :
+ ERROR("WTF?\n");
+ cell_set_centering(cell, 'P');
+ return 1;
+ }
+
+ if ( max < 0.8*total ) {
+ ERROR("Centering is not conclusive\n");
+ return 1;
+ }
+
+ return 0;
+}
+
+
+static UnitCell *get_cell(CellWindow *w)
+{
+ UnitCell *cell;
+
+ if ( !( w->hist_a->have_fit
+ && w->hist_b->have_fit
+ && w->hist_c->have_fit
+ && w->hist_al->have_fit
+ && w->hist_be->have_fit
+ && w->hist_ga->have_fit) )
+ {
+ error_box(w, "Fit all six parameters first.\n");
+ return NULL;
+ }
+
+ cell = cell_new();
+ if ( cell == NULL ) return NULL;
+
+ /* First the easy part: get the parameters */
+ cell_set_parameters(cell, w->hist_a->fit_b*1e-10,
+ w->hist_b->fit_b*1e-10,
+ w->hist_c->fit_b*1e-10,
+ deg2rad(w->hist_al->fit_b),
+ deg2rad(w->hist_be->fit_b),
+ deg2rad(w->hist_ga->fit_b));
+
+ /* Medium difficulty: guess at the lattice type and unique axis */
+ guess_lattice_type(cell);
+
+ /* The hard part: determine the centering */
+ if ( guess_centering(w->hist_a, cell) ) {
+ error_box(w, "Centering could not be determined unambiguously. "
+ "Select the unit cells more decisively.");
+ cell_free(cell);
+ return NULL;
+ }
+
+ return cell;
+}
+
+
+static int write_cell_to_file(UnitCell *cell, const char *filename)
+{
+ FILE *fh = fopen(filename, "w");
+ if ( fh == NULL ) return 1;
+ write_cell(cell, fh);
+ fclose(fh);
+ return 0;
+}
+
+
+static gint savecell_sig(GtkWidget *widget, CellWindow *w)
+{
+ GtkWidget *d;
+ gchar *output_filename;
+ UnitCell *cell;
+
+ cell = get_cell(w);
+ if ( cell == NULL ) return FALSE;
+
+ d = gtk_file_chooser_dialog_new("Save Unit Cell File",
+ 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);
+
+ if ( gtk_dialog_run(GTK_DIALOG(d)) == GTK_RESPONSE_CANCEL ) {
+ gtk_widget_destroy(d);
+ return FALSE;
+ }
+ output_filename = gtk_file_chooser_get_filename(GTK_FILE_CHOOSER(d));
+
+ if ( write_cell_to_file(cell, output_filename) ) {
+ error_box(w, "Failed to save unit cell");
+ }
+
+ gtk_widget_destroy(d);
+ g_free(output_filename);
+ return FALSE;
+}
+
+
static gint about_sig(GtkWidget *widget, CellWindow *w)
{
GtkWidget *window;
@@ -908,12 +1167,12 @@ static gint about_sig(GtkWidget *widget, CellWindow *w)
"Unit Cell Explorer");
gtk_about_dialog_set_version(GTK_ABOUT_DIALOG(window), "0.0.1");
gtk_about_dialog_set_copyright(GTK_ABOUT_DIALOG(window),
- "© 2014 Deutsches Elektronen-Synchrotron DESY, "
+ "© 2014-2016 Deutsches Elektronen-Synchrotron DESY, "
"a research centre of the Helmholtz Association.");
gtk_about_dialog_set_comments(GTK_ABOUT_DIALOG(window),
"Examine unit cell distributions");
gtk_about_dialog_set_website(GTK_ABOUT_DIALOG(window),
- "http://www.desy.de/~twhite/crystfel");
+ "https://www.desy.de/~twhite/crystfel");
gtk_about_dialog_set_authors(GTK_ABOUT_DIALOG(window), authors);
g_signal_connect(window, "response", G_CALLBACK(gtk_widget_destroy),
@@ -931,6 +1190,7 @@ 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=\"quit\" action=\"QuitAction\" />"
"</menu>"
"<menu name=\"tools\" action=\"ToolsAction\" >"
@@ -944,6 +1204,8 @@ static void add_menu_bar(CellWindow *w, GtkWidget *vbox)
GtkActionEntry entries[] = {
{ "FileAction", NULL, "_File", NULL, NULL, NULL },
+ { "SaveCellAction", GTK_STOCK_SAVE, "_Create unit cell file",
+ NULL, NULL, G_CALLBACK(savecell_sig) },
{ "QuitAction", GTK_STOCK_QUIT, "_Quit", NULL, NULL,
G_CALLBACK(quit_sig) },