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 gui_phonon_cleanup(struct model_pak *model)
{
GSList *list;
struct core_pak *core;
g_assert(model != NULL);
/* reset offsets */
for (list=model->cores ; list; list=g_slist_next(list))
{
core = list->data;
VEC3SET(core->offset, 0.0, 0.0, 0.0);
}
model->animating = FALSE;
/* recalc coords and adjust bond orientations */
coords_compute(model);
connect_midpoints(model);
redraw_canvas(SINGLE);
}
void cb_make_asymmetric(GtkWidget *w, gpointer dummy)
{
GSList *list;
struct core_pak *core;
struct shel_pak *shel;
struct model_pak *model;
model = sysenv.active_model;
g_assert(model != NULL);
if (model->periodic)
{
for (list=model->cores ; list ; list=g_slist_next(list))
{
core = list->data;
if (core->primary)
continue;
if (model->asym_on)
core->status |= HIDDEN;
else
core->status &= ~HIDDEN;
}
for (list=model->shels ; list ; list=g_slist_next(list))
{
shel = list->data;
if (shel->primary)
continue;
if (model->asym_on)
shel->status |= HIDDEN;
else
shel->status &= ~HIDDEN;
}
}
/* update */
coords_compute(model);
redraw_canvas(SINGLE);
}
// 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);
}
gint gui_phonon_loop(void)
{
gint current_phonon;
gdouble f;
gpointer ptr;
GSList *list, *xlist, *ylist, *zlist;
struct core_pak *core, *prim;
struct model_pak *model;
model = tree_model_get();
if (!model)
return(FALSE);
if (!model->animating)
{
gui_phonon_cleanup(model);
return(FALSE);
}
//current_phonon = displayed_phonon;
current_phonon = model->current_phonon;
/* NB: list numbering starts from 0 */
ptr = g_slist_nth_data(model->phonons, current_phonon-1);
if (!ptr)
{
#if DEBUG_PHONON_LOOP
printf("Bad phonon %d/%d\n", current_phonon, g_slist_length(model->phonons));
#endif
gui_phonon_cleanup(model);
return(FALSE);
}
if (!model->pulse_direction)
{
gui_phonon_cleanup(model);
return(FALSE);
}
/* setup scaling for this step */
model->pulse_count += model->pulse_direction;
if (model->pulse_count <= -sysenv.render.phonon_resolution)
{
model->pulse_count = -sysenv.render.phonon_resolution;
model->pulse_direction = 1;
}
if (model->pulse_count >= sysenv.render.phonon_resolution)
{
model->pulse_count = sysenv.render.phonon_resolution;
model->pulse_direction = -1;
}
f = sysenv.render.phonon_scaling;
f *= (gdouble) model->pulse_count;
f /= sysenv.render.phonon_resolution;
/* get eigenvectors from all atoms */
for (list=model->cores ; list; list=g_slist_next(list))
{
core = list->data;
/* 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;
}
g_assert(xlist != NULL);
g_assert(ylist != NULL);
g_assert(zlist != NULL);
/* vibrational eigenvector */
ptr = g_slist_nth_data(xlist, current_phonon-1);
if (!ptr)
{
gui_phonon_cleanup(model);
return(FALSE);
}
core->offset[0] = *((gdouble *) ptr);
ptr = g_slist_nth_data(ylist, current_phonon-1);
if (!ptr)
{
gui_phonon_cleanup(model);
return(FALSE);
}
core->offset[1] = *((gdouble *) ptr);
ptr = g_slist_nth_data(zlist, current_phonon-1);
if (!ptr)
{
gui_phonon_cleanup(model);
return(FALSE);
}
core->offset[2] = *((gdouble *) ptr);
/* pulse offset scaling */
VEC3MUL(core->offset, f);
vecmat(model->ilatmat, core->offset);
/* TODO - shell also? */
}
/* recalc coords and adjust bond orientations */
coords_compute(model);
connect_midpoints(model);
redraw_canvas(SINGLE);
return(TRUE);
}
gint read_frame(FILE *fp, gint n, struct model_pak *model)
{
gint status;
gdouble rmax, v1[3], v2[3];
gpointer camera=NULL;
GString *err_text;
g_assert(model != NULL);
rmax = model->rmax;
/* conventional or transformation style animation */
if (model->transform_list)
{
/* NEW - process transformation list as an animation */
status = read_transform(n, model);
}
else
{
g_assert(fp != NULL);
ARR3SET(v1, model->centroid);
ARR3SET(v2, model->offset);
status = read_raw_frame(fp, n, model);
if (status)
{
err_text = g_string_new("");
g_string_printf(err_text, "Error reading frame: %d\n", n);
gui_text_show(ERROR, err_text->str);
g_string_free(err_text, TRUE);
return(1);
}
/* setup (have to save camera) */
camera = camera_dup(model->camera);
model_prep(model);
model->camera = camera;
g_free(model->camera_default);
model->camera_default = camera;
ARR3SET(model->centroid, v1);
ARR3SET(model->offset, v2);
}
/* apply desired constraint */
if (model->periodic && !model->anim_fix)
{
switch (model->anim_confine)
{
case PBC_CONFINE_ATOMS:
coords_confine_cores(model->cores, model);
case PBC_CONFINE_MOLS:
coords_compute(model);
connect_bonds(model);
connect_molecules(model);
break;
}
}
if (model->anim_noscale)
model->rmax = rmax;
return(0);
}
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);
}
