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 exec_analysis_task(GtkWidget *w, gpointer dialog)
{
const gchar *type;
gpointer gui_menu_calc;
struct analysis_pak *analysis;
struct model_pak *model;
/* duplicate the analysis structure at time of request */
g_assert(dialog != NULL);
model = dialog_model(dialog);
g_assert(model != NULL);
analysis = analysis_dup(model->analysis);
/* get the task type requested from the dialog */
gui_menu_calc = dialog_child_get(dialog, "gui_menu_calc");
type = gui_pulldown_text(gui_menu_calc);
if (g_ascii_strncasecmp(type, "RDF", 3) == 0)
{
analysis->rdf_normalize = TRUE;
task_new("RDF", &analysis_plot_rdf, analysis, &analysis_show, model, model);
return;
}
if (g_ascii_strncasecmp(type, "Pair", 4) == 0)
{
analysis->rdf_normalize = FALSE;
task_new("Pair", &analysis_plot_rdf, analysis, &analysis_show, model, model);
return;
}
if (g_ascii_strncasecmp(type, "VACF", 4) == 0)
{
task_new("VACF", &analysis_plot_vacf, analysis, &analysis_show, model, model);
return;
}
if (g_ascii_strncasecmp(type, "Temp", 4) == 0)
{
task_new("Temp", &analysis_plot_temp, analysis, &analysis_show, model, model);
return;
}
if (g_ascii_strncasecmp(type, "Pot", 3) == 0)
{
task_new("Energy", &analysis_plot_pe, analysis, &analysis_show, model, model);
return;
}
if (g_ascii_strncasecmp(type, "Kin", 3) == 0)
{
task_new("Energy", &analysis_plot_ke, analysis, &analysis_show, model, model);
return;
}
if (g_ascii_strncasecmp(type, "Meas", 4) == 0)
{
task_new("Measure", &analysis_plot_meas, analysis, &analysis_show, model, model);
return;
}
}
void gui_host_connect(GtkWidget *w, gpointer dialog)
{
gchar *text;
gpointer host;
GtkEntry *user_entry, *host_entry;
user_entry = dialog_child_get(dialog, "user");
host_entry = dialog_child_get(dialog, "host");
text = g_strdup_printf("%s@%s", gtk_entry_get_text(user_entry), gtk_entry_get_text(host_entry));
host = host_new(text);
g_free(text);
if (host_connect(host))
printf("host_connect(): success!\n");
else
printf("host_connect(): failed!\n");
gui_host_update(host, dialog);
}
void gui_siesta_mode_prev(GtkWidget *w, gpointer dialog)
{
gdouble m;
gpointer slider;
slider = dialog_child_get(dialog, "phonon_slider");
m = gtk_range_get_value(GTK_RANGE(slider));
m--;
gtk_range_set_value(GTK_RANGE(slider), m);
}
void siesta_phonon_movie(GtkWidget *w, gpointer dialog)
{
gpointer entry;
struct model_pak *model;
model = dialog_model(dialog);
g_assert(model != NULL);
entry = dialog_child_get(dialog, "phonon_movie_name");
g_assert(entry != NULL);
/* FIXME - GULP phonon movie uses the same variable */
g_free(model->phonon_movie_name);
model->phonon_movie_name = g_strdup(gtk_entry_get_text(GTK_ENTRY(entry)));
entry = dialog_child_get(dialog, "phonon_movie_type");
g_assert(entry != NULL);
g_free(model->phonon_movie_type);
model->phonon_movie_type = g_strdup(gtk_entry_get_text(GTK_ENTRY(entry)));
model->phonon_movie = TRUE;
siesta_phonon_start(NULL, dialog);
}
void gui_siesta_frequency_set(gpointer dialog)
{
gint m;
gchar *text;
gdouble f;
gpointer entry;
struct model_pak *model;
model = dialog_model(dialog);
g_assert(model != NULL);
entry = dialog_child_get(dialog, "phonon_entry");
g_assert(entry != NULL);
m = model->siesta.current_animation;
g_assert(m >= 0);
g_assert(m < model->siesta.num_animations);
f = make_eigvec_freq(mesch_ve_get(model->siesta.eigen_values, model->siesta.sorted_eig_values[m]));
text = g_strdup_printf("%f", f);
gtk_entry_set_text(GTK_ENTRY(entry), text);
g_free(text);
}
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);
}
