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 xml_parse_spatial(const gchar **names, const gchar **values)
{
gint i, periodic=-1;
g_assert(xml_model != NULL);
i=0;
while (*(names+i))
{
if (g_ascii_strncasecmp(*(names+i), "periodic", 8) == 0)
periodic = str_to_float(*(values+i));
/* TODO - more details */
i++;
}
xml_spatial = spatial_new(NULL, SPATIAL_GENERIC, 0, periodic, xml_model);
}
// not really an animate function as such...
void gui_animate_phonon_vectors(struct model_pak *model)
{
gdouble *v, x1[3], x2[3], colour[3];
gpointer spatial, ptr;
GSList *list, *xlist, *ylist, *zlist;
struct core_pak *core, *prim;
if (!model)
return;
/* create & init the spatial object */
spatial_destroy_by_label("phonons", model);
spatial = spatial_new("phonons", SPATIAL_VECTOR, 2, TRUE, model);
/* get eigenvectors from all atoms */
for (list=model->cores ; list; list=g_slist_next(list))
{
core = list->data;
ARR3SET(x1, core->x);
/* get eigenvector list */
if (core->primary)
{
xlist = core->vibx_list;
ylist = core->viby_list;
zlist = core->vibz_list;
}
else
{
prim = core->primary_core;
xlist = prim->vibx_list;
ylist = prim->viby_list;
zlist = prim->vibz_list;
}
if (!xlist || !ylist || !zlist)
{
printf("Missing phonon eigenvectors.\n");
return;
}
/* vibrational eigenvector */
/* NB: current_phonon starts from 1 */
ptr = g_slist_nth_data(xlist, model->current_phonon-1);
if (ptr)
x2[0] = *((gdouble *) ptr);
ptr = g_slist_nth_data(ylist, model->current_phonon-1);
if (ptr)
x2[1] = *((gdouble *) ptr);
v = g_slist_nth_data(zlist, model->current_phonon-1);
if (ptr)
x2[2] = *v;
/* pulse offset scaling */
VEC3MUL(x2, sysenv.render.phonon_scaling);
vecmat(model->ilatmat, x2);
/* TODO - unify with siesta */
/*
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 */
ARR3ADD(x2, x1);
/* add to spatial */
spatial_vertex_add(x2, colour, spatial);
spatial_vertex_add(x1, colour, spatial);
}
coords_compute(model);
gui_refresh(GUI_CANVAS);
}
