void show_phonon_components(struct model_pak *model)
{
gdouble f, lc, lf, xc[3], xf[3];
gpointer ptr;
GSList *list;
struct core_pak *core;
/* checks */
if (!model)
return;
/* get required mode to analyse */
ptr = g_slist_nth_data(model->phonons, model->current_phonon-1);
if (!ptr)
return;
f = str_to_float(ptr);
printf("--------------------------------------------------------------------------\n");
printf("Mode: %d, Frequency = %f\n", model->current_phonon, f);
printf("--------------------------------------------------------------------------\n");
printf(" atom | len | x y z | a b c\n");
printf("--------------------------------------------------------------------------\n");
for (list=model->selection ; list; list=g_slist_next(list))
{
core = (struct core_pak *) list->data;
/* get eigen-vector components */
xc[0] = *((gdouble *) g_slist_nth_data(core->vibx_list, model->current_phonon-1));
xc[1] = *((gdouble *) g_slist_nth_data(core->viby_list, model->current_phonon-1));
xc[2] = *((gdouble *) g_slist_nth_data(core->vibz_list, model->current_phonon-1));
ARR3SET(xf, xc);
vecmat(model->ilatmat, xf);
lc = VEC3MAG(xc);
lf = VEC3MAG(xf);
VEC3MUL(xc, 1.0/lc);
VEC3MUL(xf, 1.0/lf);
printf("%6s | %7.4f | %7.2f %7.2f %7.2f | %7.2f %7.2f %7.2f\n",
core->atom_label, lc, xc[0], xc[1], xc[2], xf[0], xf[1], xf[2]);
}
}
GSList *get_facet_equiv(struct model_pak *data, gint *f1)
{
gint i, flag, *f2, index[3];
gdouble d1, d2, vec[3];
GSList *flist=NULL, *list=NULL;
g_return_val_if_fail(data != NULL, NULL);
g_return_val_if_fail(f1 != NULL, NULL);
/* NEW */
ARR3SET(vec, f1);
vecmat(data->rlatmat, vec);
d1 = 1.0/VEC3MAG(vec);
#if DEBUG_GET_FACET_EQUIV
printf("search for equiv faces to (%d %d %d) (Dhkl = %f)\n",
f1[0], f1[1], f1[2], d1);
#endif
/* add the supplied face to the list (needed to eliminate repetitions) */
f2 = g_malloc(3*sizeof(gint));
ARR3SET(f2, f1);
flist = g_slist_prepend(flist, (gpointer) f2);
if (data->sginfo.spacenum)
{
/* skip 1st (trivial) op */
for (i=1 ; i<data->sginfo.order ; i++)
{
/* generate new symmetry related hkl */
ARR3SET(vec, f1);
vecmat(*(data->sginfo.matrix+i), vec);
ARR3SET(index, vec);
/* NEW - weed out symop generated faces with different Dhkl values */
/* FIXME - why does this happen??? */
vecmat(data->rlatmat, vec);
d2 = 1.0/VEC3MAG(vec);
#if DEBUG_GET_FACET_EQUIV
printf("candidate: (%3d %3d %3d) : (Dhkl=%7.4f)", index[0], index[1], index[2], d2);
#endif
if (fabs(d2-d1) > FRACTION_TOLERANCE)
{
#if DEBUG_GET_FACET_EQUIV
printf("[NO : dhkl mis-match]\n");
#endif
continue;
}
/* add new hkl if not found in the list */
flag = 0;
list = flist;
while (list != NULL)
{
f2 = (gint *) list->data;
if (index[0] == f2[0] && index[1] == f2[1] && index[2] == f2[2])
{
flag++;
break;
}
list = g_slist_next(list);
}
if (!flag)
{
f2 = g_malloc(3*sizeof(gint));
ARR3SET(f2, index);
flist = g_slist_prepend(flist, f2);
#if DEBUG_GET_FACET_EQUIV
printf("[YES : symop %d]\n", i);
#endif
}
#if DEBUG_GET_FACET_EQUIV
else
{
printf("[NO : already exists]\n");
}
#endif
}
}
else
printf("No space group information.\n");
flist = g_slist_reverse(flist);
return(flist);
}