void gui_siesta_mode_show(GtkWidget *w, gpointer dialog)
{
gint i, atom, state;
gdouble scale, x1[3], x2[3], colour[3];
gpointer button, spin;
GSList *list;
struct core_pak *core;
struct spatial_pak *spatial;
struct model_pak *model;
g_assert(dialog != NULL);
model = dialog_model(dialog);
g_assert(model != NULL);
button = dialog_child_get(dialog, "phonon_toggle");
g_assert(button != NULL);
spatial_destroy_by_label("siesta_phonons", model);
state = gtk_toggle_button_get_active(GTK_TOGGLE_BUTTON(button));
if (!state)
{
redraw_canvas(SINGLE);
return;
}
spin = dialog_child_get(dialog, "phonon_scaling");
scale = SPIN_FVAL(spin);
/* create & init the spatial object */
spatial = spatial_new("siesta_phonons", SPATIAL_VECTOR, 2, TRUE, model);
atom = 0;
/* get eigenvectors from all atoms */
for (list=model->cores ; list; list=g_slist_next(list))
{
core = list->data;
ARR3SET(x1, core->x);
/* get current eigenvector */
i = model->siesta.sorted_eig_values[model->siesta.current_animation];
x2[0] = mesch_me_get(model->siesta.eigen_xyz_atom_mat, 3*atom, i);
x2[1] = mesch_me_get(model->siesta.eigen_xyz_atom_mat, 3*atom+1, i);
x2[2] = mesch_me_get(model->siesta.eigen_xyz_atom_mat, 3*atom+2, i);
atom++;
/* compute coords */
VEC3MUL(x2, scale);
vecmat(model->ilatmat, x2);
ARR3ADD(x2, x1);
/* add to spatial */
spatial_vertex_add(x2, colour, spatial);
spatial_vertex_add(x1, colour, spatial);
}
/* drawing update */
coords_compute(model);
redraw_canvas(SINGLE);
}
void cb_space_image_spinner(GtkWidget *w, gpointer data)
{
gint i;
struct model_pak *model;
model = sysenv.active_model;
if (!model)
return;
/* alter the spinner value */
i = GPOINTER_TO_INT(data);
g_assert(i >= 0);
g_assert(i < 6);
model->image_limit[i] = SPIN_FVAL(GTK_SPIN_BUTTON(w));
/* update only if this is a genuine call for perioidic image creation */
if (image_update)
{
space_make_images(CREATE, model);
coords_init(CENT_COORDS, model);
redraw_canvas(SINGLE);
}
}
void gui_relation_set_value(GtkWidget *w, struct model_pak *model)
{
gpointer value;
GSList *list;
struct relation_pak *relation;
g_assert(w != NULL);
/* if no model supplied, use active model */
if (!model)
model = sysenv.active_model;
/* find appropriate relation (direct -> widget, else model) */
list = gui_relation_list;
while (list)
{
relation = list->data;
list = g_slist_next(list);
if (relation->widget != w)
continue;
if (relation->direct)
value = relation->variable;
else
{
g_assert(model != NULL);
value = (gpointer) model + relation->offset;
}
/* update variable associated with the widget */
switch (relation->type)
{
case AUTO_CHECK:
#if DEBUG_RELATION
printf("model %p : relation %p : setting variable to %d\n",
model, relation, gtk_toggle_button_get_active(GTK_TOGGLE_BUTTON(w)));
#endif
if (gtk_toggle_button_get_active(GTK_TOGGLE_BUTTON(w)))
*((gint *) value) = TRUE;
else
*((gint *) value) = FALSE;
break;
case AUTO_SPIN:
#if DEBUG_RELATION
printf("model %p : relation %p : setting variable to %f\n",
model, relation, SPIN_FVAL(GTK_SPIN_BUTTON(w)));
#endif
*((gdouble *) value) = SPIN_FVAL(GTK_SPIN_BUTTON(w));
break;
case AUTO_RANGE:
*((gint *) value) = gtk_range_get_value(GTK_RANGE(w));
break;
case AUTO_TEXT_ENTRY:
/* CURRENT */
g_free(*((gchar **) value));
*((gchar **) value) = g_strdup(gtk_entry_get_text(GTK_ENTRY(w)));
break;
}
}
}
gint siesta_phonon_timer(gpointer dialog)
{
static gint count=0;
gint atom, mode;
gchar *text, *name;
gdouble f, x1[3];
gpointer spin;
GSList *list;
struct core_pak *core;
struct model_pak *model;
/* checks */
if (!dialog_valid(dialog))
return(FALSE);
model = dialog_model(dialog);
g_assert(model != NULL);
/* stop animation? */
if (!model->pulse_direction)
{
siesta_phonon_cleanup(model);
coords_compute(model);
redraw_canvas(SINGLE);
return(FALSE);
}
/* setup animation resolution */
spin = dialog_child_get(dialog, "phonon_resolution");
model->pulse_max = SPIN_FVAL(spin);
/* setup scaling for this step */
model->pulse_count += model->pulse_direction;
if (model->pulse_count <= -model->pulse_max)
{
model->pulse_count = -model->pulse_max;
model->pulse_direction = 1;
}
if (model->pulse_count >= model->pulse_max)
{
model->pulse_count = model->pulse_max;
model->pulse_direction = -1;
}
spin = dialog_child_get(dialog, "phonon_scaling");
f = SPIN_FVAL(spin);
f *= (gdouble) model->pulse_count;
f /= model->pulse_max;
atom = 0;
mode = model->siesta.sorted_eig_values[model->siesta.current_animation];
/* get eigenvectors from all atoms */
for (list=model->cores ; list; list=g_slist_next(list))
{
core = list->data;
ARR3SET(x1, core->x);
//get x,y,z for given freq.
core->offset[0] = mesch_me_get(model->siesta.eigen_xyz_atom_mat, 3*atom, mode);
core->offset[1] = mesch_me_get(model->siesta.eigen_xyz_atom_mat, 3*atom+1, mode);
core->offset[2] = mesch_me_get(model->siesta.eigen_xyz_atom_mat, 3*atom+2, mode);
atom++;
/* pulse offset scaling */
VEC3MUL(core->offset, f);
vecmat(model->ilatmat, core->offset);
}
/* recalc coords */
coords_compute(model);
/* CURRENT - output to povray for movie rendering */
if (model->phonon_movie)
{
if (!model->pulse_count && model->pulse_direction==1)
{
model->phonon_movie = FALSE;
count=0;
text = g_strdup_printf("%s -delay 20 %s_*.tga %s.%s",
sysenv.convert_path, model->phonon_movie_name,
model->phonon_movie_name, model->phonon_movie_type);
system(text);
g_free(text);
return(FALSE);
}
else
{
text = g_strdup_printf("%s_%06d.pov", model->phonon_movie_name, count++);
name = g_build_filename(sysenv.cwd, text, NULL);
write_povray(name, model);
povray_exec(sysenv.cwd, name);
g_free(text);
g_free(name);
}
}
else
redraw_canvas(SINGLE);
return(TRUE);
}