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authorThomas White <taw@physics.org>2019-04-04 17:40:20 +0200
committerThomas White <taw@physics.org>2019-04-05 11:59:16 +0200
commit1089be21d221067cfd2bdefe44d4ec4a3654cf17 (patch)
tree63c6065fbc44167ef1c27cd63f0679422bc7461b /src
parent4ccfe9a1b51441a32783203f1252c1f776b77ebf (diff)
cell_explorer: Add enforcement of lattice type restrictions on cell parameters
Diffstat (limited to 'src')
-rw-r--r--src/cell_explorer.c278
1 files changed, 274 insertions, 4 deletions
diff --git a/src/cell_explorer.c b/src/cell_explorer.c
index 45a45848..5504c4b3 100644
--- a/src/cell_explorer.c
+++ b/src/cell_explorer.c
@@ -1274,14 +1274,266 @@ static int write_cell_to_file(UnitCell *cell, const char *filename)
}
+static char *cell_string(UnitCell *cell)
+{
+ LatticeType lt;
+ char cen;
+ double a, b, c, alpha, beta, gamma;
+ char *str;
+ size_t len;
+
+ lt = cell_get_lattice_type(cell);
+ cen = cell_get_centering(cell);
+
+ str = malloc(256);
+ if ( str == NULL ) return NULL;
+
+ len = snprintf(str, 32, "Unit cell: %s %c, ", str_lattice(lt), cen);
+
+ if ( (lt==L_MONOCLINIC) || (lt==L_TETRAGONAL) || ( lt==L_HEXAGONAL) ) {
+ len += snprintf(str+len, 32, "unique axis %c, ",
+ cell_get_unique_axis(cell));
+ }
+
+ cell_get_parameters(cell, &a, &b, &c, &alpha, &beta, &gamma);
+
+ snprintf(str+len, 128,
+ "a=%.2f Å, b=%.2f Å, c=%.2f Å, α=%.2f° β=%.2f° γ=%.2f°",
+ a*1e10, b*1e10, c*1e10,
+ rad2deg(alpha), rad2deg(beta), rad2deg(gamma));
+
+ return str;
+}
+
+
+struct save_cell_data
+{
+ GtkWidget *label;
+ UnitCell *orig_cell;
+ UnitCell *enforced_cell;
+};
+
+
+static UnitCell *enforce_cell(UnitCell *orig, const char *t)
+{
+ UnitCell *cell = cell_new_from_cell(orig);
+ double a, b, c, alpha, beta, gamma;
+
+ cell_get_parameters(cell, &a, &b, &c, &alpha, &beta, &gamma);
+
+ if ( (t[0] == 'o') || (t[0] == 't') || (t[0] == 'c') ) {
+ alpha = deg2rad(90.0);
+ beta = deg2rad(90.0);
+ gamma = deg2rad(90.0);
+ }
+
+ if ( (t[0] == 'm') || (t[0] == 'h') ) {
+ if ( t[1] == 'a' ) {
+ beta = deg2rad(90.0);
+ gamma = deg2rad(90.0);
+ }
+ if ( t[1] == 'b' ) {
+ alpha = deg2rad(90.0);
+ gamma = deg2rad(90.0);
+ }
+ if ( t[1] == 'c' ) {
+ alpha = deg2rad(90.0);
+ beta = deg2rad(90.0);
+ }
+ }
+
+ if ( t[0] == 'h' ) {
+ if ( t[1] == 'a' ) {
+ double av = (b+c)/2.0;
+ alpha = deg2rad(120.0);
+ b = av; c = av;
+ }
+ if ( t[1] == 'b' ) {
+ double av = (a+c)/2.0;
+ beta = deg2rad(120.0);
+ a = av; c = av;
+ }
+ if ( t[1] == 'c' ) {
+ double av = (a+b)/2.0;
+ gamma = deg2rad(120.0);
+ a = av; b = av;
+ }
+ }
+
+ if ( t[0] == 't' ) {
+ if ( t[1] == 'a' ) {
+ double av = (b+c)/2.0;
+ b = av; c = av;
+ }
+ if ( t[1] == 'b' ) {
+ double av = (a+c)/2.0;
+ a = av; c = av;
+ }
+ if ( t[1] == 'c' ) {
+ double av = (a+b)/2.0;
+ a = av; b = av;
+ }
+ }
+
+ if ( t[0] == 'r' ) {
+ double av = (alpha+beta+gamma)/3.0;
+ alpha = av; beta = av; gamma = av;
+ }
+
+ if ( (t[0] == 'c') && (t[0] == 'r') ) {
+ double av = (a+b+c)/3.0;
+ a = av; b = av; c = av;
+ }
+
+ cell_set_parameters(cell, a, b, c, alpha, beta, gamma);
+
+ switch ( t[0] ) {
+
+ case 'a':
+ cell_set_lattice_type(cell, L_TRICLINIC);
+ break;
+
+ case 'h':
+ cell_set_lattice_type(cell, L_HEXAGONAL);
+ break;
+
+ case 'o':
+ cell_set_lattice_type(cell, L_ORTHORHOMBIC);
+ break;
+
+ case 't':
+ cell_set_lattice_type(cell, L_TETRAGONAL);
+ break;
+
+ case 'c':
+ cell_set_lattice_type(cell, L_CUBIC);
+ break;
+
+ case 'r':
+ cell_set_lattice_type(cell, L_RHOMBOHEDRAL);
+ break;
+
+ case 'm':
+ cell_set_lattice_type(cell, L_MONOCLINIC);
+ break;
+
+ }
+ cell_set_unique_axis(cell, t[1]);
+
+ return cell;
+}
+
+
+static void savecell_changed(GtkComboBox *widget, gpointer data)
+{
+ struct save_cell_data *scd = data;
+ char *cell_str;
+ cell_free(scd->enforced_cell);
+ scd->enforced_cell = enforce_cell(scd->orig_cell,
+ gtk_combo_box_get_active_id(widget));
+ cell_str = cell_string(scd->enforced_cell);
+ if ( cell_str != NULL ) {
+ gtk_label_set_text(GTK_LABEL(scd->label), cell_str);
+ } else {
+ gtk_label_set_text(GTK_LABEL(scd->label), "error");
+ }
+ free(cell_str);
+}
+
+
+static void add_lattice_type_options(GtkWidget *cb, UnitCell *cell)
+{
+ LatticeType lt;
+ char ua;
+ char tmp1[256];
+ char tmp2[256];
+
+ lt = cell_get_lattice_type(cell);
+ ua = cell_get_unique_axis(cell);
+
+ switch ( lt ) {
+
+ case L_HEXAGONAL :
+ tmp1[0] = 'h'; tmp1[1] = ua; tmp1[2] = '\0';
+ snprintf(tmp2, 255, "Hexagonal, unique axis %c", ua);
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), tmp1, tmp2);
+ tmp1[0] = 'm'; tmp1[1] = ua; tmp1[2] = '\0';
+ snprintf(tmp2, 255, "Monoclinic, unique axis %c", ua);
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), tmp1, tmp2);
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "a*",
+ "Triclinic");
+ break;
+
+ case L_RHOMBOHEDRAL :
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "r*",
+ "Rhombohedral");
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "a*",
+ "Triclinic");
+ break;
+
+ /* Fall through */
+ case L_CUBIC :
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "c*",
+ "Cubic");
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "r*",
+ "Rhombohedral");
+ /* Fall through */
+
+ case L_TETRAGONAL :
+ if ( ua != '*' ) {
+ tmp1[0] = 't'; tmp1[1] = ua; tmp1[2] = '\0';
+ snprintf(tmp2, 255, "Tetragonal, unique axis %c", ua);
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), tmp1, tmp2);
+ } else {
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "ta",
+ "Tetragonal, unique axis a");
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "tb",
+ "Tetragonal, unique axis b");
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "tc",
+ "Tetragonal, unique axis c");
+ }
+ /* Fall through */
+
+ case L_ORTHORHOMBIC :
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "o*",
+ "Orthorhombic");
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "ma",
+ "Monoclinic, unique axis a");
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "mb",
+ "Monoclinic, unique axis b");
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "mc",
+ "Monoclinic, unique axis c");
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "a*",
+ "Triclinic");
+ break;
+
+ case L_MONOCLINIC :
+ tmp1[0] = 'm'; tmp1[1] = ua; tmp1[2] = '\0';
+ snprintf(tmp2, 255, "Monoclinic, unique axis %c", ua);
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), tmp1, tmp2);
+ /* Fall through */
+
+ case L_TRICLINIC :
+ gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(cb), "a*",
+ "Triclinic");
+ break;
+
+ }
+}
+
+
static gint savecell_sig(GtkWidget *widget, CellWindow *w)
{
GtkWidget *d;
- UnitCell *cell;
gint r;
+ GtkWidget *vbox;
+ GtkWidget *hbox;
+ GtkWidget *label;
+ GtkWidget *cb;
+ struct save_cell_data scd;
- cell = get_cell(w);
- if ( cell == NULL ) return FALSE;
+ scd.orig_cell = get_cell(w);
+ if ( scd.orig_cell == NULL ) return FALSE;
d = gtk_file_chooser_dialog_new("Save Unit Cell File",
GTK_WINDOW(w->window),
@@ -1291,13 +1543,31 @@ static gint savecell_sig(GtkWidget *widget, CellWindow *w)
NULL);
gtk_file_chooser_set_do_overwrite_confirmation(GTK_FILE_CHOOSER(d),
TRUE);
+
+ vbox = gtk_box_new(GTK_ORIENTATION_VERTICAL, 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("Enforce lattice type:");
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(label), FALSE, FALSE, 0);
+ cb = gtk_combo_box_text_new();
+ gtk_box_pack_start(GTK_BOX(hbox), GTK_WIDGET(cb), FALSE, FALSE, 0);
+ scd.label = gtk_label_new("");
+ gtk_box_pack_start(GTK_BOX(vbox), GTK_WIDGET(scd.label), TRUE, FALSE, 0);
+ gtk_file_chooser_set_extra_widget(GTK_FILE_CHOOSER(d), GTK_WIDGET(vbox));
+ gtk_widget_show_all(vbox);
+
+ add_lattice_type_options(cb, scd.orig_cell);
+
+ g_signal_connect(G_OBJECT(cb), "changed", G_CALLBACK(savecell_changed), &scd);
+ gtk_combo_box_set_active(GTK_COMBO_BOX(cb), 0);
+
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_cell_to_file(cell, output_filename) ) {
+ if ( write_cell_to_file(scd.enforced_cell, output_filename) ) {
error_box(w, "Failed to save unit cell");
}
g_free(output_filename);