void coords_confine_cores(GSList *cores, struct model_pak *model)
{
gint dummy[3];
gdouble x[3];
GSList *list;
struct core_pak *core;
struct shel_pak *shell;
g_assert(model != NULL);
if (!model->periodic)
return;
/* translate cores to within the cell */
for (list=cores ; list ; list=g_slist_next(list))
{
core = list->data;
fractional_clamp(core->x, dummy, model->periodic);
/* move shell */
if (core->shell)
{
shell = core->shell;
/* want core-shell distance to be smallest possible */
ARR3SET(x, shell->x);
ARR3SUB(x, core->x);
fractional_min(x, model->periodic);
ARR3SET(shell->x, core->x);
ARR3ADD(shell->x, x);
}
}
}
void camera_rescale(gdouble r, gpointer data)
{
gdouble x[3];
struct camera_pak *camera = data;
ARR3SET(x, camera->x);
normalize(x, 3);
VEC3MUL(x, r);
ARR3SET(camera->x, x);
}
struct core_pak *copy_core(struct core_pak *core, struct model_pak *src,
struct model_pak *dest)
{
gint items=0;
gdouble vec[3];
struct core_pak *copyc;
struct shel_pak *copys;
/* checks */
g_assert(core != NULL);
g_assert(src != NULL);
g_assert(dest != NULL);
/* duplicate data structure */
copyc = dup_core(core);
items++;
/* setup status */
copyc->status = copyc->status & (~SELECT & ~SELECT);
copyc->orig = copyc->primary = TRUE;
copyc->primary_core = NULL;
VEC3SET(copyc->offset, 0.0, 0.0, 0.0);
/* coords, account for transformation matrices */
ARR3SET(vec, core->rx);
vecmat(dest->ilatmat, vec);
ARR3ADD(vec, dest->centroid);
ARR3SET(copyc->x, vec);
dest->cores = g_slist_prepend(dest->cores, copyc);
/* attached shell? */
if (copyc->shell)
{
copys = copyc->shell;
items++;
/* main info */
copys->status = copys->status & (~SELECT);
copys->primary=copys->orig=TRUE;
copys->primary_shell = NULL;
VEC3SET(copys->offset, 0.0, 0.0, 0.0);
/* coords, account for transformation matrices */
ARR3SET(vec, copys->rx);
vecmat(dest->ilatmat, vec);
ARR3ADD(vec, dest->centroid);
ARR3SET(copys->x, vec);
dest->shels = g_slist_prepend(dest->shels, copys);
}
return(copyc);
}
void core_init(gchar *elem, struct core_pak *core, struct model_pak *model)
{
gint code;
struct elem_pak elem_data;
/* attempt to match atom type with database */
if (model->protein)
code = pdb_elem_type(elem);
else
code = elem_test(elem);
/* general initialization */
core->atom_code = code;
core->atom_type = NULL;
core->atom_label = NULL;
core->res_name = NULL;
core->res_no = 1;
core->chain = NULL;
core->atom_order = 0;
/* default values for NMR values */
core->atom_nmr_shift=0.0;
core->atom_nmr_aniso=0.0;
core->atom_nmr_asym=0.0;
core->atom_nmr_cq=0.0;
core->atom_nmr_efgasym=0.0;
/* element related initialization */
get_elem_data(code, &elem_data, model);
core->bond_cutoff = elem_data.cova;
ARR3SET(core->colour, elem_data.colour);
core->colour[3] = 1.0;
}
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);
}
/* NB - this is siesta specific */
void zmat_coord_print(FILE *fp, GSList *species_list, gpointer data)
{
gint i, j;
gdouble x[3];
GSList *list, *clist, *slist;
struct model_pak *model=data;
struct species_pak *species_data;
struct core_pak *core;
struct zmat_pak *zmat;
g_assert(data != NULL);
clist = g_slist_copy(model->cores);
zmat = model->zmatrix;
g_assert(zmat != NULL);
for (list=zmat->zcores ; list ; list=g_slist_next(list))
clist = g_slist_remove(clist, list->data);
j = 1 + g_slist_length(zmat->zcores);
if (clist)
{
if (model->fractional)
fprintf(fp, "fractional\n");
else
fprintf(fp, "cartesian\n");
for (list=clist ; list ; list=g_slist_next(list))
{
core = list->data;
ARR3SET(x, core->x);
/* NB: want fractional if 3D periodic, otherwise cartesian */
if (!model->fractional)
vecmat(model->latmat, x);
/* find corresponding number of this element in the species block */
i=1;
for (slist=species_list ; slist ; slist=g_slist_next(slist))
{
species_data = slist->data;
if (g_ascii_strcasecmp(core->atom_label, species_data->label) == 0)
break;
i++;
}
fprintf(fp," %d %14.9f %14.9f %14.9f 1 1 1 %d\n", i, x[0], x[1], x[2], j++);
}
}
g_slist_free(clist);
}
void camera_view(gdouble *v, gpointer data)
{
struct camera_pak *camera = data;
g_assert(data != NULL);
ARR3SET(v, camera->v);
if (camera->mode == LOCKED)
quat_rotate(v, camera->q);
}
gint facet_equiv(struct model_pak *data, gint *f1, gint *f2)
{
gint i, index[3];
gdouble vec[3];
#if DEBUG_FACET_EQUIV
printf("facet_equiv(): [%d %d %d] and (%d %d %d)\n", f1[0], f1[1], f1[2], f2[0], f2[1], f2[2]);
#endif
/* symmetry test */
if (data->sginfo.spacenum > 0)
{
for (i=0 ; i<data->sginfo.order ; i++)
{
ARR3SET(vec, f1);
vecmat(*(data->sginfo.matrix+i), vec);
ARR3SET(index, vec);
#if DEBUG_FACET_EQUIV
P3VEC("op -> ", vec);
#endif
if (index[0] == *f2 && index[1] == *(f2+1) && index[2] == *(f2+2))
{
#if DEBUG_FACET_EQUIV
printf(" *** equivalent (symop %d).\n", i);
#endif
return(TRUE);
}
}
}
else
printf("No space group information.\n");
#if DEBUG_FACET_EQUIV
printf("not equivalent.\n");
#endif
return(FALSE);
}
gint write_dmol(gchar *filename, struct model_pak *model)
{
gint i;
gdouble x[3];
GSList *list;
struct core_pak *core;
FILE *fp;
/* checks */
g_return_val_if_fail(model != NULL, 1);
g_return_val_if_fail(filename != NULL, 2);
/* open the file */
fp = fopen(filename,"wt");
if (!fp)
return(3);
if (model->periodic == 3)
{
fprintf(fp, "$cell vectors\n");
/* NB: DMOL matrices are transposed wrt gdis */
for (i=0 ; i<3 ; i++)
{
fprintf(fp, " %20.14f%20.14f%20.14f\n",
model->latmat[i]/AU2ANG,
model->latmat[i+3]/AU2ANG,
model->latmat[i+6]/AU2ANG);
}
}
fprintf(fp, "$coordinates\n");
for (list=model->cores ; list ; list=g_slist_next(list))
{
core = list->data;
if (core->status & DELETED)
continue;
/* everything is cartesian after latmat mult */
ARR3SET(x, core->x);
vecmat(model->latmat, x);
fprintf(fp,"%-10s%20.14f%20.14f%20.14f%5d\n",
elements[core->atom_code].symbol,
x[0]/AU2ANG, x[1]/AU2ANG, x[2]/AU2ANG, core->atom_code);
}
fprintf(fp, "$end\n");
fclose(fp);
return(0);
}
void camera_rotate_animate(gint axis, gdouble *angle, gint overwrite, struct model_pak *model)
{
gdouble a, radian[3];
GSList *journey;
struct camera_pak *camera;
g_assert(model != NULL);
dialog_destroy_type(ANIM);
/* TODO - angle checks */
ARR3SET(radian, angle);
VEC3MUL(radian, D2R);
journey = NULL;
for (a=radian[0] ; a<radian[1]+0.5*radian[2] ; a+=radian[2])
{
camera = camera_dup(model->camera);
switch (axis)
{
case 1:
quat_concat_euler(camera->q, ROLL, a);
break;
case 2:
quat_concat_euler(camera->q, YAW, a);
break;
default:
quat_concat_euler(camera->q, PITCH, a);
}
journey = g_slist_prepend(journey, camera);
}
journey = g_slist_reverse(journey);
if (overwrite)
{
free_slist(model->transform_list);
model->transform_list = journey;
}
else
model->transform_list = g_slist_concat(model->transform_list, journey);
model->num_frames = g_slist_length(model->transform_list);
model->animation = TRUE;
redraw_canvas(SINGLE);
}
gpointer shell_new(gchar *elem, gchar *label, struct model_pak *model)
{
gint code;
struct elem_pak elem_data;
struct shel_pak *shell;
g_assert(elem != NULL);
g_assert(model != NULL);
shell = g_malloc(sizeof(struct shel_pak));
/* attempt to match atom type with database */
code = elem_test(elem);
if (!code)
printf("Warning: element [%s] not found.\n", elem);
/* init modifiable element data */
get_elem_data(code, &elem_data, model);
ARR3SET(shell->colour, elem_data.colour);
shell->atom_code = code;
if (label)
shell->shell_label = g_strdup(label);
else
shell->shell_label = g_strdup(elem);
VEC4SET(shell->x, 0.0, 0.0, 0.0, 1.0);
VEC4SET(shell->rx, 0.0, 0.0, 0.0, 1.0);
VEC3SET(shell->v, 0.0, 0.0, 0.0);
VEC3SET(shell->offset, 0.0, 0.0, 0.0);
shell->status = NORMAL;
shell->primary = TRUE;
shell->orig = TRUE;
shell->breathe = FALSE;
shell->translate = FALSE;
shell->region = REGION1A;
shell->core = NULL;
shell->primary_shell = NULL;
shell->radius = 0.0;
shell->charge = 0.0;
shell->has_sof = FALSE;
shell->sof = 1.0;
shell->lookup_charge = TRUE;
shell->flags = NULL;
return(shell);
}
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]);
}
}
gint write_aims(gchar *filename, struct model_pak *model)
{
gint i;
gdouble x[3];
GSList *list;
struct core_pak *core;
FILE *fp;
/* checks */
g_return_val_if_fail(model != NULL, 1);
g_return_val_if_fail(filename != NULL, 2);
/* open the file */
fp = fopen(filename,"wt");
if (!fp) return(3);
if (model->periodic == 3) {
/* TODO: check whether lattice vectors in AIMS are transposed with respect GDIS */
for (i=0 ; i<3 ; i++) {
fprintf(fp,"lattice_vector %14.8f %14.8f %14.8f \n",
model->latmat[0+i], model->latmat[3+i], model->latmat[6+i]);
}
}
for (list=model->cores ; list ; list=g_slist_next(list)) {
core = list->data;
if (core->status & DELETED) continue;
/* everything is cartesian after latmat mult */
ARR3SET(x, core->x);
vecmat(model->latmat, x);
fprintf(fp," atom %14.8f %14.8f %14.8f %3s \n",
x[0], x[1], x[2], elements[core->atom_code].symbol);
}
fclose(fp);
return(0);
}
void coords_confine_centroid(struct mol_pak *mol, struct model_pak *model)
{
gint xlat[3];
gdouble mov[3];
GSList *list;
struct core_pak *core;
/* calc moves required to bring centroid within pbc */
fractional_clamp(mol->centroid, xlat, model->periodic);
ARR3SET(mov, xlat);
/* apply to all atoms/shells in this molecule */
for (list=mol->cores ; list ; list=g_slist_next(list))
{
core = list->data;
ARR3ADD(core->x, mov);
if (core->shell)
{
ARR3ADD((core->shell)->x, mov);
}
}
}
gint facet_visible(struct model_pak *data, struct plane_pak *plane)
{
gdouble a, norm[3], vec[3];
/* NEW - an edge (2 vertices) is not to be treated as visible */
if (g_slist_length(plane->vertices) < 3)
return(FALSE);
/* get plane normal */
ARR3SET(norm, plane->norm);
VEC3MUL(norm, -1.0);
#if DEBUG_FACET
printf("facet (%2d%2d%2d), norm: %5.2f,%5.2f,%5.2f "
,plane->index[0] ,plane->index[1] ,plane->index[2]
,norm[0],norm[1],norm[2]);
#endif
/* absolute viewing vector, determining if visible or not */
camera_view(vec, data->camera);
/* got correct facet normal - is it visible? */
a = via(norm,vec,3);
if (a < 0.5*G_PI)
{
#if DEBUG_FACET
printf("view: %5.2f,%5.2f,%5.2f (%5.1f) YES\n",vec[0],vec[1],vec[2],180.0*a/PI);
#endif
return(TRUE);
}
/* else... */
#if DEBUG_FACET
printf("view: %5.2f,%5.2f,%5.2f (%5.1f) NO\n",vec[0],vec[1],vec[2],180.0*a/PI);
#endif
return(FALSE);
}
// 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);
}
void delete_duplicate_cores(struct model_pak *model)
{
gdouble vec[3];
GSList *list1, *list2, *za_list;
gpointer zone;
struct core_pak *core1, *core2;
struct shel_pak *s1, *s2;
/* checks */
g_assert(model != NULL);
g_assert(model->zone_array != NULL);
#if DEBUG_REMOVE_DUPLICATES
printf("Initial cores: %d\n", g_slist_length(model->cores));
printf("Initial shels: %d\n", g_slist_length(model->shels));
#endif
/* enumerate all cores */
for (list1=model->cores ; list1 ; list1=g_slist_next(list1))
{
core1 = list1->data;
if (core1->status & DELETED)
continue;
/* enumerate cores in current locality */
zone = zone_get(core1->x, model->zone_array);
#if DEBUG_REMOVE_DUPLICATES_MORE
printf(" + %s [%p] : [%p] :", core1->atom_label, core1, zone);
P3VEC(" ", core1->x);
#endif
/* should use zone_area_cores() as a very small coord difference */
/* can result in cores being put in different (neighbouring) zones */
/*
for (list2=zone_cores(zone) ; list2 ; list2=g_slist_next(list2))
*/
za_list = zone_area_cores(1, zone, model->zone_array);
for (list2=za_list ; list2 ; list2=g_slist_next(list2))
{
core2 = list2->data;
if (core2->status & DELETED)
continue;
/* avoid double counting */
if (core1 >= core2)
continue;
if (core1->atom_code != core2->atom_code)
continue;
#if DEBUG_REMOVE_DUPLICATES_MORE
printf(" - %s :", core2->atom_label);
P3VEC(" ", core2->x);
#endif
/* compute and test the minimum separation */
ARR3SET(vec, core1->x);
ARR3SUB(vec, core2->x);
fractional_min(vec, model->periodic);
if (VEC3MAGSQ(vec) < FRACTION_TOLERANCE)
{
/* delete core2, unless primary AND core1 is non primary */
if (core2->primary && !core1->primary)
{
core1->status |= DELETED;
/* FIXME - this may be a problem since we start the core2 loop */
/* requiring that core1 be undeleted */
#if DEBUG_REMOVE_DUPLICATES_MORE
printf(" * rm 1\n");
#endif
}
else
{
core2->status |= DELETED;
#if DEBUG_REMOVE_DUPLICATES_MORE
printf(" * rm 2\n");
#endif
}
}
}
g_slist_free(za_list);
}
/* commit before searching for duplicate shells, as a commit */
/* will delete some attached shells */
delete_commit(model);
for (list1=model->shels ; list1 ; list1=g_slist_next(list1))
{
s1 = list1->data;
if (s1->status & DELETED)
continue;
/* NEW - enumerate shells in the current locality */
zone = zone_get(s1->x, model->zone_array);
for (list2=zone_shells(zone) ; list2 ; list2=g_slist_next(list2))
{
s2 = list2->data;
if (s2->status & DELETED)
continue;
if (s1 == s2)
continue;
ARR3SET(vec, s1->x);
ARR3SUB(vec, s2->x);
/* adjust for periodicity */
fractional_min(vec, model->periodic);
if (VEC3MAGSQ(vec) < FRACTION_TOLERANCE)
{
/* delete shell2, unless primary AND shell1 is non primary */
if (s2->primary && !s1->primary)
s1->status |= DELETED;
else
s2->status |= DELETED;
}
}
}
delete_commit(model);
#if DEBUG_REMOVE_DUPLICATES
printf("Final cores: %d\n", g_slist_length(model->cores));
printf("Final shels: %d\n", g_slist_length(model->shels));
#endif
}
gint write_gromacs_gro(gchar *filename, struct model_pak *model)
{
gint n, c, i, s;
gdouble x[3], min[3], max[3];
GSList *list;
struct core_pak *core;
FILE *fp;
fp = fopen(filename, "wt");
if (!fp)
return(1);
/* init min/max for box calculation */
for (i=3 ; i-- ; )
{
max[i] = -G_MAXDOUBLE;
min[i] = G_MAXDOUBLE;
}
fprintf(fp, "GROMACS coordinates (generated by GDIS v%f)\n", VERSION);
c = g_slist_length(model->cores);
s = g_slist_length(model->shels);
fprintf(fp, "%5d\n", c+s);
n = 1;
for (list=model->cores ; list ; list=g_slist_next(list))
{
core = list->data;
/* cartesians */
ARR3SET(x, core->x);
vecmat(model->latmat, x);
/* angs -> nm */
VEC3MUL(x, 0.1);
fprintf(fp, "%5i%5s%5s%5i%8.3f%8.3f%8.3f%8.4f%8.4f%8.4f\n",
n, "UNK", core->atom_label, 1,
x[0], x[1], x[2], 0.1*core->v[0], 0.1*core->v[1], 0.1*core->v[2]);
/* record min/max for box calculation */
for (i=3 ; i-- ; )
{
if (x[i] < min[i])
min[i] = x[i];
if (x[i] > max[i])
max[i] = x[i];
}
if (core->shell)
{
/* TODO - has an 'x' post-fix to the atom_label */
}
n++;
}
/* this is the distance between the min and max atom coords in x, y, and z */
/* box calculation */
if (model->periodic == 3)
{
fprintf(fp, "% f %f %f\n", 0.1*model->pbc[0], 0.1*model->pbc[1], 0.1*model->pbc[2]);
}
else
{
for (i=0 ; i<3 ; i++)
fprintf(fp, " %f", fabs(max[i] - min[i]));
fprintf(fp, "\n");
}
fclose(fp);
return(0);
}
void zmat_process(gpointer data, struct model_pak *model)
{
gint i, n;
gdouble r, a, d;
gdouble v1[3], v2[3], v3[3], m1[9], m2[9];
gpointer tmp;
GSList *list;
struct zmat_pak *zmat = data;
struct zval_pak *zval;
struct core_pak *core[4] = {NULL, NULL, NULL, NULL};
/* checks */
if (!zmat)
return;
matrix_lattice_init(model);
#if ZMAT_PROCESS_DEBUG
printf("distance scale = %f\n", zmat->distance_scale);
printf("angle scale = %f\n", zmat->angle_scale);
#endif
/* track the core # - 1st 3 items in zmatrix are exceptions */
n = 0;
for (list=zmat->zlines ; list ; list=g_slist_next(list))
{
zval = list->data;
/* check for variable names */
for (i=3 ; i-- ; )
{
if (zval->name[i])
{
/* hash table lookup for variable value */
zval->value[i] = zmat_table_lookup(zval->name[i], zmat);
}
}
/* create the core */
#if ZMAT_PROCESS_DEBUG
printf("[%d = %s] [%d %d %d]", zval->type, zval->elem,
zval->connect[0], zval->connect[1], zval->connect[2]);
P3VEC(" x: ", zval->value);
#endif
/* TODO - need to mark zmatrix generated cores as special */
/* probably have another list in the zmat struct that contains */
/* all the cores created below */
switch (n)
{
case 0:
/* TODO - convert to cartesian if fractional and enforce cart model */
core[0] = new_core(zval->elem, model);
model->cores = g_slist_prepend(model->cores, core[0]);
zmat->zcores = g_slist_prepend(zmat->zcores, core[0]);
ARR3SET(core[0]->x, zval->value);
if (zmat->fractional)
vecmat(model->latmat, core[0]->x);
else
{
VEC3MUL(core[0]->x, zmat->distance_scale);
}
break;
case 1:
core[1] = new_core(zval->elem, model);
model->cores = g_slist_prepend(model->cores, core[1]);
zmat->zcores = g_slist_prepend(zmat->zcores, core[1]);
r = zmat->distance_scale * zval->value[0];
/*
a = zmat->angle_scale * zval->value[1];
d = zmat->angle_scale * zval->value[2];
*/
/* SIESTA hack : z-axis angle is 2nd, and theta is 3rd (last) */
a = zmat->angle_scale * zval->value[2];
d = zmat->angle_scale * zval->value[1];
v1[0] = v1[1] = r * sin(d);
v1[0] *= cos(a);
v1[1] *= sin(a);
v1[2] = r * cos(d);
ARR3SET(core[1]->x, core[0]->x);
ARR3ADD(core[1]->x, v1);
break;
case 2:
/* check the connection order */
if (zval->connect[0] == 2)
{
tmp = core[0];
core[0] = core[1];
core[1] = tmp;
}
r = zmat->distance_scale * zval->value[0];
a = zmat->angle_scale * zval->value[1];
d = zmat->angle_scale * zval->value[2];
ARR3SET(v2, core[1]->x);
ARR3SUB(v2, core[0]->x);
/* get rotation axis for bond angle */
VEC3SET(v3, 0.0, 0.0, 1.0);
crossprod(v1, v3, v2);
/* rotate bondlength scaled vector into position */
matrix_v_rotation(m2, v1, a);
ARR3SET(v3, v2);
normalize(v3, 3);
VEC3MUL(v3, r);
vecmat(m2, v3);
/* rotate to give required dihedral */
matrix_v_rotation(m1, v2, d);
vecmat(m1, v3);
/* generate the atom position */
core[2] = new_core(zval->elem, model);
model->cores = g_slist_prepend(model->cores, core[2]);
zmat->zcores = g_slist_prepend(zmat->zcores, core[2]);
ARR3SET(core[2]->x, core[0]->x);
ARR3ADD(core[2]->x, v3);
break;
default:
/* get core connectivity (NB: prepending cores - hence n - number) */
core[0] = g_slist_nth_data(zmat->zcores, n-zval->connect[0]);
core[1] = g_slist_nth_data(zmat->zcores, n-zval->connect[1]);
core[2] = g_slist_nth_data(zmat->zcores, n-zval->connect[2]);
g_assert(core[0] != NULL);
g_assert(core[1] != NULL);
g_assert(core[2] != NULL);
r = zmat->distance_scale * zval->value[0];
a = zmat->angle_scale * zval->value[1];
d = zmat->angle_scale * zval->value[2];
/* setup vectors */
ARR3SET(v2, core[1]->x);
ARR3SUB(v2, core[0]->x);
ARR3SET(v3, core[2]->x);
ARR3SUB(v3, core[1]->x);
/* rotate v3 about v2 to give dihedral */
matrix_v_rotation(m1, v2, d);
vecmat(m1, v3);
/* get rotation axis and matrix for bond angle */
crossprod(v1, v3, v2);
matrix_v_rotation(m2, v1, a);
normalize(v2, 3);
VEC3MUL(v2, r);
vecmat(m2, v2);
/* generate the atom position */
core[3] = new_core(zval->elem, model);
model->cores = g_slist_prepend(model->cores, core[3]);
zmat->zcores = g_slist_prepend(zmat->zcores, core[3]);
ARR3SET(core[3]->x, core[0]->x);
ARR3ADD(core[3]->x, v2);
/* TODO (maybe) - some zmatrix constructions implicitly assume */
/* some checking for duplicate atoms & reversing the torsional */
/* angle sense to accomodate this. */
break;
}
n++;
}
/* zmatrix cores are created in cartesians - revert to fractional if required */
if (model->fractional)
{
for (list=zmat->zcores ; list ; list=g_slist_next(list))
{
core[0] = list->data;
vecmat(model->ilatmat, core[0]->x);
}
}
}
void zmat_build(void)
{
gint i, j, k, n, type;
gdouble r, a, d, x[4][3], v[3];
gdouble zaxis[3] = {0.0, 0.0, 1.0};
gchar *line;
GSList *list, *species;
struct zmat_pak *zmat;
struct core_pak *core[4] = {NULL, NULL, NULL, NULL};
struct model_pak *model;
model = sysenv.active_model;
if (!model)
return;
/* CURRENT - using selection as our list of cores to generate a zmatrix from */
if (!model->selection)
{
gui_text_show(WARNING, "ZMATRIX: please select a molecule.\n");
return;
}
/* destroy old zmatrix */
/* TODO - prompt if non null */
zmat_free(model->zmatrix);
zmat = model->zmatrix = zmat_new();
zmat_angle_units_set(model->zmatrix, DEGREES);
/* setup SIESTA species type */
species = fdf_species_build(model);
/* sort the list so it follows molecular connectivity */
model->selection = zmat_connect_sort(model->selection);
n=0;
for (list=model->selection ; list ; list=g_slist_next(list))
{
/* current atom/zmatrix line init */
core[0] = list->data;
type = fdf_species_index(core[0]->atom_label, species);
line = NULL;
zmat->zcores = g_slist_append(zmat->zcores, core[0]);
/* build a ZMATRIX line for processing */
switch (n)
{
case 0:
if (core[0])
{
ARR3SET(x[0], core[0]->x);
vecmat(model->latmat, x[0]);
}
line = g_strdup_printf("%d 0 0 0 %f %f %f 0 0 0\n", type, x[0][0], x[0][1], x[0][2]);
break;
case 1:
if (core[0])
{
ARR3SET(x[0], core[0]->x);
vecmat(model->latmat, x[0]);
}
if (core[1])
{
ARR3SET(x[1], core[1]->x);
vecmat(model->latmat, x[1]);
}
r = measure_distance(x[0], x[1]);
/* angle with z axis */
ARR3SET(v, x[0]);
ARR3SUB(v, x[1]);
a = R2D * via(v, zaxis, 3);
/* angle between xy projection and x axis */
d = R2D * angle_x_compute(v[0], v[1]);
line = g_strdup_printf("%d 1 0 0 %f %f %f 0 0 0\n", type, r, a, d);
break;
case 2:
/* coords init */
for (i=3 ; i-- ; )
{
if (core[i])
{
ARR3SET(x[i], core[i]->x);
vecmat(model->latmat, x[i]);
}
else
g_assert_not_reached();
}
r = measure_distance(x[0], x[1]);
a = measure_angle(x[0], x[1], x[2]);
/* create a fake core -> 1 unit displaced in the z direction */
g_assert(core[3] == NULL);
core[3] = core_new("x", NULL, model);
ARR3SET(core[3]->rx, core[2]->rx);
ARR3ADD(core[3]->rx, zaxis);
d = measure_torsion(core);
core_free(core[3]);
line = g_strdup_printf("%d 2 1 0 %f %f %f 0 0 0\n", type,r,a,d);
break;
default:
/* connectivity test */
if (!zmat_bond_check(core[0], core[1]))
{
#if DEBUG_ZMAT_BUILD
printf("[%d] non-connected atoms [%f]\n", n, measure_distance(x[0], x[1]));
#endif
/* need to build a new connectivity chain starting from core[0] */
core[1] = core[2] = core[3] = NULL;
if (!zmat_connect_find(n, core, zmat))
{
gui_text_show(WARNING, "ZMATRIX: bad connectivity (molecule will be incomplete)\n");
goto zmat_build_done;
}
}
/* coords init */
for (i=3 ; i-- ; )
{
if (core[i])
{
ARR3SET(x[i], core[i]->x);
vecmat(model->latmat, x[i]);
}
else
g_assert_not_reached();
}
r = measure_distance(x[0], x[1]);
a = measure_angle(x[0], x[1], x[2]);
d = measure_torsion(core);
/* NB: indexing starts from 0, siesta starts from 1 (naturally) */
i = 1+g_slist_index(zmat->zcores, core[1]);
j = 1+g_slist_index(zmat->zcores, core[2]);
k = 1+g_slist_index(zmat->zcores, core[3]);
line = g_strdup_printf("%d %d %d %d %f %f %f 0 0 0\n", type,i,j,k,r,a,d);
}
/* process a successfully constructed ZMATRIX line */
if (line)
{
zmat_core_add(line, model->zmatrix);
g_free(line);
}
/* shuffle */
core[3] = core[2];
core[2] = core[1];
core[1] = core[0];
n++;
}
zmat_build_done:
/* do the species typing */
zmat_type(model->zmatrix, species);
free_slist(species);
}
void povray_hdr(FILE *fp, struct model_pak *data)
{
gdouble xvec, yvec, amb, pos[3], colour[3];
gdouble x[3], o[3], v[3], e[3];
GSList *list;
struct light_pak *light;
struct camera_pak *camera;
g_assert(data != NULL);
g_assert(data->camera != NULL);
fprintf(fp,"#include \"colors.inc\" \n");
fprintf(fp,"#include \"finish.inc\" \n");
fprintf(fp,"#include \"glass.inc\" \n");
fprintf(fp,"#include \"metals.inc\" \n");
fprintf(fp,"#include \"textures.inc\" \n");
/* background colour (except for glass morphologies) */
fprintf(fp,"background { color rgb<%f,%f,%f0> }\n", sysenv.render.bg_colour[0],
sysenv.render.bg_colour[1], sysenv.render.bg_colour[2]);
/* pixel to angstrom conversion, with yet another magic number... */
p2a = 0.565 * (gdouble) sysenv.render.width / data->rmax;
/* preserve model aspect ratio for the given image size */
xvec = yvec = 2.0*sysenv.rsize;
if (sysenv.render.width > sysenv.render.height)
xvec *= sysenv.render.width/sysenv.render.height;
if (sysenv.render.height > sysenv.render.width)
yvec *= sysenv.render.height/sysenv.render.width;
/* compute camera position and orientation */
camera = data->camera;
ARR3SET(x, camera->x);
ARR3SET(o, camera->o);
ARR3SET(v, camera->v);
switch (camera->mode)
{
case FREE:
break;
default:
case LOCKED:
quat_rotate(x, camera->q);
quat_rotate(o, camera->q);
quat_rotate(v, camera->q);
break;
}
/* convert viewing vector to a location */
ARR3ADD(v, x);
/* camera zoom */
xvec *= camera->zoom;
yvec *= camera->zoom;
/* NEW - enable movies of left/right eye to be produced */
if (sysenv.stereo)
{
/* get axis for eye translation (view x up vector) */
crossprod(e, v, o);
normalize(e, 3);
/* the old 2% rule ... */
VEC3MUL(e, 0.02 * sysenv.rsize);
/* default is left eye only */
if (sysenv.render.stereo_right)
{
ARR3ADD(x, e);
ARR3ADD(v, e);
}
else
{
ARR3SUB(x, e);
ARR3SUB(v, e);
}
}
/* sky is the orientation vector */
/* right and up give the perspective */
if (camera->perspective)
{
fprintf(fp,"camera { location <%f,%f,%f>\n", x[0], x[1], x[2]);
fprintf(fp," sky <%f,%f,%f>\n", o[0], o[1], o[2]);
fprintf(fp," right <%f,0,0> up <%f,0,0>\n", xvec, yvec);
fprintf(fp," look_at <%f,%f,%f>\n", v[0], v[1], v[2]);
fprintf(fp," angle %f }\n", camera->fov);
}
else
{
fprintf(fp,"camera { orthographic location <%f,%f,%f>\n", x[0], x[1], x[2]);
fprintf(fp," sky <%f,%f,%f>\n", o[0], o[1], o[2]);
fprintf(fp," right <%f,0,0> up <%f,0,0>\n", xvec, yvec);
fprintf(fp," look_at <%f,%f,%f> }\n", v[0], v[1], v[2]);
}
/* create light sources */
for (list=sysenv.render.light_list ; list ; list=g_slist_next(list))
{
light = list->data;
ARR3SET(pos, light->x);
/* OpenGL -> POVRay axes */
pos[0] *= -1.0;
pos[1] *= -1.0;
pos[2] *= -1.0;
quat_rotate(pos, camera->q);
switch (light->type)
{
case POSITIONAL:
fprintf(fp,"light_source\n {\n <%f,%f,%f>\n", pos[0], pos[1], pos[2]);
break;
case DIRECTIONAL:
/* move away far enough so the rays are ~ // */
VEC3MUL(pos, 100.0*data->rmax);
fprintf(fp,"light_source\n {\n <%f,%f,%f>\n", pos[0], pos[1], pos[2]);
break;
default:
continue;
}
/* simulate OpenGL style lights */
ARR3SET(colour, light->colour);
VEC3MUL(colour, light->specular);
if (sysenv.render.shadowless)
fprintf(fp," color rgb<%f,%f,%f> shadowless }\n", colour[0], colour[1], colour[2]);
else
{
/* old style lighting */
/*
fprintf(fp," color rgb<%f,%f,%f> }\n", colour[0], colour[1], colour[2]);
*/
fprintf (fp,"color White\n");
fprintf (fp," area_light <5, 0, 0,>, <0, 0, 5>, 5, 5\n");
fprintf (fp," adaptive 1\n jitter\n}\n");
}
}
/* fill-light to bring out the shadows */
fprintf(fp,"light_source{<%f,%f,%f> color Gray80 shadowless}\n", pos[0], pos[1], pos[2]);
/* morph is too dark with just the above, sky_sphere is *nice* */
/* TODO - choice of colour eg white/grey/light blue */
/* NB: white is a bit too bright (even with 0 ambience) */
if (data->id == MORPH)
{
if (!sysenv.render.wire_surface && !sysenv.render.shadowless)
{
fprintf(fp,"sky_sphere { pigment {gradient y color_map "
"{[0, 1 color Gray20 color White]} rotate x*45}}\n");
}
}
/* POVRay is a bit darker than OpenGL */
amb = 20.0*sysenv.render.ambience;
fprintf(fp,"global_settings { ambient_light rgb<%f, %f, %f> assumed_gamma 2.2}\n",amb,amb,amb);
}
void camera_waypoint_animate(gint frames, gint overwrite, struct model_pak *model)
{
gint i;
gdouble a, af, v[3], e[3], o[3], tmp[3];
gdouble jf, jv[3], x[3], mat[9];
GSList *list, *journey;
struct camera_pak *cam, *cam1, *cam2;
/* checks */
g_assert(model != NULL);
g_assert(frames > 0);
if (g_slist_length(model->waypoint_list) < 2)
{
gui_text_show(ERROR, "You need to make at least 2 waypoint.\n");
return;
}
/* close any active animation dialog */
dialog_destroy_type(ANIM);
#if DEBUG_CAMERA_ANIMATE
printf("frames for each traversal: %d\n", frames);
#endif
list = model->waypoint_list;
cam1 = list->data;
list = g_slist_next(list);
/* create the camera journey */
journey = NULL;
while (list)
{
cam2 = list->data;
/* setup camera journey vector */
ARR3SET(jv, cam2->x);
ARR3SUB(jv, cam1->x);
/* add starting camera over journey leg */
for (i=0 ; i<frames ; i++)
{
/* journey fraction */
jf = i;
jf /= frames;
ARR3SET(x, jv);
VEC3MUL(x, jf);
cam = camera_dup(cam1);
ARR3ADD(cam->x, x);
journey = g_slist_prepend(journey, cam);
}
/* approx 5 degrees */
#define ROTATION_INCREMENT 0.08727
/* (v x e plane alignment) */
proj_vop(v, cam2->v, cam1->o);
a = via(v, cam1->v, 3);
/* compute rotation increment */
af = (gint) nearest_int(a / ROTATION_INCREMENT);
if (!af)
af = 1.0;
/* test rotation sense */
matrix_v_rotation(mat, cam1->o, a);
ARR3SET(tmp, cam1->v);
vecmat(mat, tmp);
if (via(tmp, v, 3) > 0.1)
a *= -1.0;
/* build rotaton */
matrix_v_rotation(mat, cam1->o, a/af);
/* apply to camera */
ARR3SET(v, cam1->v);
ARR3SET(e, cam1->e);
for (i=af ; i-- ; )
{
cam = camera_dup(cam1);
ARR3SET(cam->x, cam2->x);
vecmat(mat, v);
vecmat(mat, e);
ARR3SET(cam->v, v);
ARR3SET(cam->e, e);
journey = g_slist_prepend(journey, cam);
}
/* TODO - apply elevation to get v in complete coincidence */
/* rotate about e to achieve coincidence */
a = via(v, cam2->v, 3);
/* compute rotation increment */
af = (gint) nearest_int(a / ROTATION_INCREMENT);
if (!af)
af = 1.0;
/* test rotation sense */
matrix_v_rotation(mat, e, a);
ARR3SET(tmp, v);
vecmat(mat, tmp);
if (via(tmp, cam2->v, 3) > 0.1)
a *= -1.0;
/* build rotaton */
matrix_v_rotation(mat, e, a/af);
/* apply to camera */
ARR3SET(o, cam1->o);
for (i=af ; i-- ; )
{
cam = camera_dup(cam1);
ARR3SET(cam->x, cam2->x);
vecmat(mat, v);
vecmat(mat, o);
ARR3SET(cam->v, v);
ARR3SET(cam->o, o);
ARR3SET(cam->e, e);
journey = g_slist_prepend(journey, cam);
}
/* endpoint camera */
journey = g_slist_prepend(journey, camera_dup(cam2));
/* get next journey leg */
cam1 = cam2;
list = g_slist_next(list);
}
journey = g_slist_reverse(journey);
if (overwrite)
{
free_slist(model->transform_list);
model->transform_list = journey;
}
else
model->transform_list = g_slist_concat(model->transform_list, journey);
model->num_frames = g_slist_length(model->transform_list);
model->animation = TRUE;
redraw_canvas(SINGLE);
}
gint write_diffax(gchar *filename, struct model_pak *data)
{
gint i, j, n, tot_layer;
gdouble pr, x[3];
GSList *list1, *list2;
struct layer_pak *layer;
struct core_pak *core;
struct elem_pak elem;
FILE *fp;
printf("write_diffax()\n");
/* checks */
g_return_val_if_fail(data != NULL, 1);
g_return_val_if_fail(filename != NULL, 2);
/* open the file */
fp = fopen(filename,"wt");
if (!fp)
return(3);
/* setup the layers */
#ifdef WITH_GUI
diffract_layer_setup(data);
#endif
tot_layer = g_slist_length(data->layer_list);
if (!tot_layer)
{
printf("No layers to write.\n");
return(0);
}
/* output */
fprintf(fp, "\n");
fprintf(fp, "INSTRUMENTAL\nX-RAY\n1.5418\n");
fprintf(fp, "GAUSSIAN 0.4\n\n");
fprintf(fp, "STRUCTURAL\n%11.6f %11.6f %11.6f %11.6f\nUNKNOWN\n%d\ninfinite\n\n",
data->pbc[0], data->pbc[1], data->pbc[2]/tot_layer, R2D*data->pbc[5],
tot_layer);
/* write out the layers */
i=1;
for (list1=data->layer_list ; list1 ; list1=g_slist_next(list1))
{
fprintf(fp, "\nLAYER %d\nnone\n", i);
/* write out the atoms within the layer */
n=1;
layer = (struct layer_pak *) list1->data;
for (list2=layer->cores ; list2 ; list2=g_slist_next(list2))
{
core = (struct core_pak *) list2->data;
if (core->status & DELETED)
continue;
ARR3SET(x, core->x);
/* center layer on origin */
x[2] -= layer->centroid[2];
/* scale up to 0.0-1.0 range */
x[2] *= tot_layer;
/* move centroid to middle of the layer */
x[2] += 0.5;
get_elem_data(core->atom_code, &elem, NULL);
fprintf(fp, "%4s %4d %11.6f %11.6f %11.6f 1.0 %8.6f\n",
elem.symbol, n, x[0], x[1], x[2], core->sof);
n++;
}
i++;
}
fprintf(fp, "\nSTACKING\nrecursive\ninfinite\n\n");
fprintf(fp, "TRANSITIONS\n");
/* omit region 0 - temporary impl for the later method where */
/* the desired layers will be in a linked list, rather than */
/* all 1..max regions included */
for (i=1 ; i<=tot_layer ; i++)
{
fprintf(fp, "\n");
/* uniform probability & no xlat */
pr = 1.0 / (gdouble) tot_layer;
for (j=1 ; j<=tot_layer ; j++)
fprintf(fp, "%8.6f 0.0 0.0 1.0 {layer %d-%d}\n",pr,i,j);
}
fclose(fp);
return(0);
}
void docking_project_create(GtkWidget *w, struct model_pak *model)
{
gint a, b, i, m, n, rx, ry, rz, size, rigid_save;
gint a_max, b_max, rx_max, ry_max, rz_max;
gchar *file, *dump, *dump_save, *rigid_move_save;
gdouble dx, dy, dz, x[3], scale[3], mat[9], dock_centroid[3], q[4];
GString *name, *rigid;
GSList *list, *core_list, *shell_list;
struct dock_pak *dock;
struct core_pak *core, *core2;
struct shel_pak *shell, *shell2;
FILE *fp;
/* checks */
g_assert(model != NULL);
size = g_slist_length(model->selection);
if (!size)
{
gui_text_show(WARNING, "Please select the subset you wish to dock.\n");
return;
}
/* create new docking project */
dock = g_malloc(sizeof(struct dock_pak));
/* NEW - setup project path */
/*
g_path_get_dirname(model->fullpath);
g_get_current_dir();
*/
/* seek a file name that doesn't exist (avoid background overwriting) */
name = g_string_new(NULL);
i=0;
do
{
g_string_sprintf(name, "project_%06d", i);
i++;
}
while (g_file_test(name->str, G_FILE_TEST_EXISTS));
dock->path = g_build_path(sysenv.cwd, name->str, NULL);
printf("creating new project: [%s]\n", dock->path);
#if WIN32
if (mkdir(dock->path))
#else
if (mkdir(dock->path, 0700))
#endif
{
gui_text_show(ERROR, "Failed to create project directory.\n");
g_free(dock->path);
g_free(dock);
return;
}
/* project control file */
g_string_sprintf(name, "%s%sproject.pcf", dock->path, DIR_SEP);
fp = fopen(name->str, "wt");
/* save original variables */
dump_save = model->gulp.dump_file;
model->gulp.dump_file = NULL;
rigid_save = model->gulp.rigid;
model->gulp.rigid = dock_rigid_on;
rigid_move_save = model->gulp.rigid_move;
model->gulp.rigid_move = NULL;
if (model->gulp.rigid)
{
rigid = g_string_new(NULL);
if (dock_rigid_x)
g_string_sprintf(rigid, "x");
if (dock_rigid_y)
g_string_sprintfa(rigid, "y");
if (dock_rigid_z)
g_string_sprintfa(rigid, "z");
model->gulp.rigid_move = g_string_free(rigid, FALSE);
}
/* duplicate selection for docking */
core_list = NULL;
shell_list = NULL;
VEC3SET(dock_centroid, 0.0, 0.0, 0.0);
for (list=model->selection ; list ; list=g_slist_next(list))
{
core2 = dup_core(list->data);
core_list = g_slist_prepend(core_list, core2);
if (core2->shell)
shell_list = g_slist_prepend(shell_list, core2->shell);
/* compute centroid */
ARR3ADD(dock_centroid, core2->x);
}
/* NB: lists must have the same order as original selection */
core_list = g_slist_reverse(core_list);
shell_list = g_slist_reverse(shell_list);
VEC3MUL(dock_centroid, 1.0/(gdouble) size);
/* fractional translation grid units */
scale[0] = dock_cell[0] / dock_grid[0];
scale[1] = dock_cell[1] / dock_grid[1];
/* rotational increments */
dx = PI/dock_rotate[0];
dy = PI/dock_rotate[1];
dz = PI/dock_rotate[2];
/* translational sampling */
if (dock_grid_on)
{
a_max = dock_grid[0];
b_max = dock_grid[1];
}
else
{
a_max = 1;
b_max = 1;
}
/* rotational sampling */
if (dock_rotate_on)
{
rx_max = dock_rotate[0];
ry_max = dock_rotate[1];
rz_max = dock_rotate[2];
}
else
{
rx_max = 1;
ry_max = 1;
rz_max = 1;
}
/* project header */
fprintf(fp, "%%title solvent mapping project\n");
fprintf(fp, "%%set %d %d %f %f\n", a_max, b_max, dock_cell[0], dock_cell[1]);
/* loop over all grid translations */
m = n = 0;
for (a=0 ; a<a_max ; a++)
{
for (b=0 ; b<b_max ; b++)
{
VEC3SET(x, a, b, 0.0);
x[0] *= scale[0];
x[1] *= scale[1];
/* loop over rotations */
VEC4SET(q, 1.0, 0.0, 0.0, 0.0);
for (rx=0 ; rx<rx_max ; rx++)
{
if (rx)
quat_concat_euler(q, PITCH, dx);
for (ry=0 ; ry<ry_max ; ry++)
{
if (ry)
quat_concat_euler(q, ROLL, dy);
for (rz=0 ; rz<rz_max ; rz++)
{
if (rz)
quat_concat_euler(q, YAW, dz);
/* build total rotation matrix */
quat_matrix(mat, q);
/* transform the cores and shells */
i = 0;
for (list=model->selection ; list ; list=g_slist_next(list))
{
core = list->data;
/* FIXME - should we restore this after? how? */
core->region = 2;
/* get original selection core coordinates */
core2 = g_slist_nth_data(core_list, i);
ARR3SET(core->x, core2->x);
/* perform the rotation (NB: must be done about origin in cartesian space) */
ARR3SUB(core->x, dock_centroid);
vecmat(model->latmat, core->x);
vecmat(mat, core->x);
vecmat(model->ilatmat, core->x);
ARR3ADD(core->x, dock_centroid);
/* add the current translation offset */
ARR3ADD(core->x, x);
/* as above, for the associated shell */
if (core->shell)
{
shell = core->shell;
shell->region = 2;
shell2 = core2->shell;
g_assert(shell2 != NULL);
ARR3SET(shell->x, shell2->x);
ARR3SUB(shell->x, dock_centroid);
vecmat(model->latmat, shell->x);
vecmat(mat, shell->x);
vecmat(model->ilatmat, shell->x);
ARR3ADD(shell->x, dock_centroid);
ARR3ADD(shell->x, x);
}
i++;
}
/* write docking configuration */
/*
file = g_strdup_printf("%s_%06d.gin", model->basename, n);
*/
/* m identifies grid points (for later minimum check) */
fprintf(fp, "%s_%06d.gin %f %f %d\n", model->basename, n, x[0], x[1], m);
file = g_strdup_printf("%s%s%s_%06d.gin", dock->path, DIR_SEP, model->basename, n);
dump = g_strdup_printf("%s_%06d.res", model->basename, n);
model->gulp.dump_file = dump;
write_gulp(file, model);
g_free(file);
g_free(dump);
n++;
}
}
}
m++;
}
}
/* restore original variables */
model->gulp.dump_file = dump_save;
model->gulp.rigid = rigid_save;
g_free(model->gulp.rigid_move);
model->gulp.rigid_move = rigid_move_save;
/* restore original selection (delete, then concat saved list) */
i = 0;
for (list=model->selection ; list ; list=g_slist_next(list))
{
core = list->data;
core2 = g_slist_nth_data(core_list, i);
ARR3SET(core->x, core2->x);
if (core->shell)
{
shell = core->shell;
shell2 = core2->shell;
g_assert(shell2 != NULL);
ARR3SET(shell->x, shell2->x);
}
i++;
}
/* free docking core/shell lists */
free_slist(core_list);
free_slist(shell_list);
g_string_free(name, TRUE);
fclose(fp);
/* run docking in background unless told to stop after setup */
/*
if (!dock_no_execute)
submit_task("Docking", &docking_execute, dock, &docking_cleanup, dock, model);
*/
}
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);
}
gint write_cif(gchar *filename, struct model_pak *data)
{
gint flag=0;
gdouble tmat[9], x[3], depth=1.0;
GSList *list;
FILE *fp;
time_t t1;
struct core_pak *core;
/* init & checks */
g_return_val_if_fail(data != NULL, 1);
fp = fopen(filename, "wt");
g_return_val_if_fail(fp != NULL, 2);
/* is it a surface with negative z? */
if (data->periodic == 2)
{
if (g_slist_length(data->cores))
{
core = g_slist_nth_data(data->cores, 0);
if (core->x[2] < 0.0)
flag++;
}
}
/* rot to make z positive */
matrix_rotation(&tmat[0], PI, PITCH);
t1 = time(NULL);
fprintf(fp, "data_block_1\n");
fprintf(fp, "_audit_creation_date '%s'\n", g_strstrip(ctime(&t1)));
fprintf(fp, "_audit_creation_method 'generated by GDIS v%4.2f'\n", VERSION);
fprintf(fp, "\n\n");
if (data->periodic)
{
fprintf(fp, "_cell_length_a %8.4f\n",data->pbc[0]);
fprintf(fp, "_cell_length_b %8.4f\n",data->pbc[1]);
if (data->periodic == 2)
{
/* get depth info */
depth = (data->surface.region[0]+data->surface.region[1])*data->surface.depth;
/* no depth info - make it large enough to fit everything */
if (depth < POSITION_TOLERANCE)
depth = 2.0*data->rmax;
fprintf(fp, "_cell_length_c %8.4f\n", depth);
}
else
fprintf(fp, "_cell_length_c %8.4f\n",data->pbc[2]);
fprintf(fp, "_cell_angle_alpha %8.2f\n",180.0*data->pbc[3]/PI);
fprintf(fp, "_cell_angle_beta %8.2f\n",180.0*data->pbc[4]/PI);
fprintf(fp, "_cell_angle_gamma %8.2f\n",180.0*data->pbc[5]/PI);
fprintf(fp, "\n\n");
fprintf(fp, "_symmetry_space_group_name_H-M '%s'\n",data->sginfo.spacename);
fprintf(fp, "_symmetry_Int_Tables_number %d\n",data->sginfo.spacenum);
fprintf(fp, "\n\n");
}
/* coords - format section */
fprintf(fp, "loop_\n");
fprintf(fp, "_atom_site_label\n");
if (data->periodic)
{
fprintf(fp, "_atom_site_fract_x\n");
fprintf(fp, "_atom_site_fract_y\n");
fprintf(fp, "_atom_site_fract_z\n");
}
else
{
fprintf(fp, "_atom_site_cartn_x\n");
fprintf(fp, "_atom_site_cartn_y\n");
fprintf(fp, "_atom_site_cartn_z\n");
}
/* coords - data section */
for (list=data->cores ; list ; list=g_slist_next(list))
{
core = list->data;
/* only the asymmetric cell if periodic */
if (data->periodic && !core->primary)
continue;
/* NB: want fractional if 3D periodic, otherwise cartesian */
ARR3SET(x, core->x);
/* transformation needed? */
if (flag)
vecmat(tmat, x);
/* make the z coordinate "fractional" for a surface */
if (data->periodic == 2)
x[2] /= depth;
fprintf(fp, "%2s %10.6f %10.6f %10.6f\n",
elements[core->atom_code].symbol, x[0], x[1], x[2]);
}
fprintf(fp, "\n\n");
fclose(fp);
return(0);
}
gint surf_sysabs(struct model_pak *data, gint h, gint k, gint l)
{
gint i, flag;
gint f1[3] /*, f2[3]*/;
gdouble dp, dummy, vec[3], df[3];
#if DEBUG_FACET_ABSENT
printf("testing %d %d %d\n", h, k, l);
#endif
/* apply the symmetry matrices (skip identity) */
VEC3SET(f1, h, k, l);
for (i=1 ; i<data->sginfo.order ; i++)
{
/* NEW - identity + translation alone is insufficent */
if (matrix_is_identity(*(data->sginfo.matrix+i)))
continue;
VEC3SET(vec, h, k, l);
vecmat(*(data->sginfo.matrix+i), vec);
flag = 0;
/* not needed - we've expanded all symmetry operations (incl. inversion) */
/* test f1 . m = -f1 */
/*
ARR3SET(df, f1);
ARR3ADD(df, vec);
if (VEC3MAGSQ(df) < FRACTION_TOLERANCE)
if (data->sginfo.inversion)
flag++;
*/
/* test f1 . m = f1 */
ARR3SET(df, f1);
ARR3SUB(df, vec);
if (VEC3MAGSQ(df) < POSITION_TOLERANCE)
flag++;
if (flag)
{
#if DEBUG_FACET_ABSENT
printf("symop [%d] satisfies 1st absence condition.\n", i);
P3MAT("matrix:", *(data->sginfo.matrix+i));
P3VEC("offset:", *(data->sginfo.offset+i));
#endif
/* test if <f1,t> = non-integer */
ARR3SET(vec, *(data->sginfo.offset+i));
ARR3MUL(vec, f1);
dp = fabs(vec[0] + vec[1] + vec[2]);
if (modf(dp, &dummy) > POSITION_TOLERANCE)
{
#if DEBUG_FACET_ABSENT
printf("symop [%d] [%f %f %f] satisfies 2nd absence condition.\n",
i, *(*(data->sginfo.offset+i)+0), *(*(data->sginfo.offset+i)+1),
*(*(data->sginfo.offset+i)+2));
printf("facet is extinct.\n");
#endif
return(TRUE);
}
}
}
#if DEBUG_FACET_ABSENT
printf(">>> Not absent\n");
#endif
return(FALSE);
}
gint region_move_atom(struct core_pak *core, gint direction,
struct model_pak *data)
{
gint flag, primary, secondary, mov[2];
gdouble vec[3], tmp[3], d[3];
GSList *list;
struct core_pak *comp;
#if DEBUG_REGION_SWITCH_ATOM
printf(" model: %s\n", data->basename);
printf(" periodicity: %d\n", data->periodic);
printf(" hkl: %f %f %f\n", data->surface.miller[0],
data->surface.miller[1], data->surface.miller[2]);
printf(" dhkl: %f\n", data->surface.dspacing);
printf("region sizes: %f %f\n", data->surface.region[0], data->surface.region[1]);
printf(" moving: ");
if (direction == UP)
printf("UP\n");
else
printf("DOWN\n");
#endif
/* checks */
g_return_val_if_fail(data != NULL, 1);
g_return_val_if_fail(data->periodic == 2, 1);
if (data->surface.region[0] < 1)
{
gui_text_show(ERROR, "region 1 is empty.\n");
return(1);
}
/* setup region switching labels */
if (direction == UP)
{
primary = REGION1A;
secondary = REGION2A;
}
else
{
primary = REGION2A;
secondary = REGION1A;
}
/* get fractional depth translation vector */
ARR3SET(vec, data->surface.depth_vec);
vecmat(data->ilatmat, vec);
/* calculate offset to region boundary */
ARR3SET(tmp, vec);
if (direction == DOWN)
{
VEC3MUL(tmp, data->surface.region[0]);
VEC3MUL(tmp, -1.0);
}
else
{
if (data->surface.region[1] == 0)
{
VEC3MUL(tmp, data->surface.region[0]);
}
else
{
VEC3MUL(tmp, data->surface.region[1]);
}
}
/* if region 2 is empty, just move core to the bottom */
if (data->surface.region[1] == 0.0)
{
ARR3ADD(core->x, tmp);
if (core->shell)
{
ARR3ADD((core->shell)->x, tmp);
}
atom_colour_scheme(data->colour_scheme, core, data);
return(0);
}
/* get coordinates of target atom */
ARR3ADD(tmp, core->x);
#if DEBUG_REGION_SWITCH_ATOM
P3VEC(" translation: ", vec);
P3VEC(" target coords: ", tmp);
#endif
/* find the target */
flag=0;
for (list=data->cores ; list ; list=g_slist_next(list))
{
comp = list->data;
/* only atoms of the same type need apply */
if (core->atom_code != comp->atom_code)
continue;
/* get difference vector */
ARR3SET(d, comp->x);
ARR3SUB(d, tmp);
/* pbc constraint */
while(d[0] < -FRACTION_TOLERANCE)
d[0] += 1.0;
while(d[0] > 0.5)
d[0] -= 1.0;
while(d[1] < -FRACTION_TOLERANCE)
d[1] += 1.0;
while(d[1] > 0.5)
d[1] -= 1.0;
/* test difference vector's magnitude */
if (VEC3MAGSQ(d) < FRACTION_TOLERANCE)
{
/* change its labelling */
#if DEBUG_REGION_SWITCH_ATOM
printf("Matched core: %p\n", comp);
#endif
comp->region = secondary;
if (comp->shell)
{
(comp->shell)->region = secondary;
}
atom_colour_scheme(data->colour_scheme, comp, data);
flag++;
break;
}
}
if (!flag)
{
gui_text_show(ERROR, "Failed to find a boundary image.\n");
return(1);
}
/* now move selected atom to bottom of region 2 */
ARR3SET(tmp, vec);
VEC3MUL(tmp, (data->surface.region[0] + data->surface.region[1]));
if (direction == UP)
VEC3MUL(tmp, -1.0);
ARR3SUB(core->x, tmp);
core->region = primary;
/* pbc constrain */
fractional_clamp(core->x, mov, 2);
if (core->shell)
{
ARR3SUB((core->shell)->x, tmp);
ARR2ADD((core->shell)->x, mov);
(core->shell)->region = primary;
}
atom_colour_scheme(data->colour_scheme, core, data);
return(0);
}
gint write_xml(gchar *filename, struct model_pak *model)
{
gdouble vec[3];
GSList *list, *list2;
struct core_pak *core;
struct vec_pak *v;
struct spatial_pak *spatial;
FILE *fp;
fp = fopen(filename, "wt");
if (!fp)
return(1);
fprintf(fp, "<system>\n");
/* periodicity */
if (model->periodic)
{
switch (model->periodic)
{
case 1:
fprintf(fp, " <crystal dictRef=\"gulp:polymer\">\n");
break;
case 2:
fprintf(fp, " <crystal dictRef=\"gulp:surface\">\n");
break;
default:
fprintf(fp, " <crystal dictRef=\"gulp:fullcell\">\n");
break;
}
fprintf(fp, " <cell dictRef=\"cml:a\"> %f </cell>\n", model->pbc[0]);
fprintf(fp, " <cell dictRef=\"cml:b\"> %f </cell>\n", model->pbc[1]);
fprintf(fp, " <cell dictRef=\"cml:c\"> %f </cell>\n", model->pbc[2]);
fprintf(fp, " <cell dictRef=\"cml:alpha\"> %f </cell>\n",
R2D*model->pbc[3]);
fprintf(fp, " <cell dictRef=\"cml:beta\"> %f </cell>\n",
R2D*model->pbc[4]);
fprintf(fp, " <cell dictRef=\"cml:gamma\"> %f </cell>\n",
R2D*model->pbc[5]);
fprintf(fp, " </crystal>\n");
}
/* cores */
for (list=model->cores ; list ; list=g_slist_next(list))
{
core = list->data;
ARR3SET(vec, core->x);
vecmat(model->latmat, vec);
/*
fprintf(fp, " <atom elementType=\"%s\" x3=\"%f\" y3=\"%f\" z3=\"%f\">",
core->atom_label, vec[0], vec[1], vec[2]);
*/
fprintf(fp, " <atom elementType=\"%s\" x3=\"%f\" y3=\"%f\" z3=\"%f\">",
elements[core->atom_code].symbol, vec[0], vec[1], vec[2]);
fprintf(fp, "</atom>\n");
/* TODO - shells as particles */
}
/* spatial data */
for (list=model->spatial ; list ; list=g_slist_next(list))
{
spatial = list->data;
fprintf(fp, "<spatial Method=\"%d\" Periodic=\"%d\">\n",
spatial->method, spatial->periodic);
for (list2=spatial->list ; list2 ; list2=g_slist_next(list2))
{
v = list2->data;
fprintf(fp, " <vertex red=\"%f\" green=\"%f\" blue=\"%f\"",
v->colour[0], v->colour[1], v->colour[2]);
fprintf(fp, " x3=\"%f\" y3=\"%f\" z3=\"%f\"",
v->x[0], v->x[1], v->x[2]);
fprintf(fp, " nx=\"%f\" ny=\"%f\" nz=\"%f\"></vertex>\n",
v->n[0], v->n[1], v->n[2]);
}
fprintf(fp, "</spatial>\n");
}
/* camera waypoints */
for (list=model->waypoint_list ; list ; list=g_slist_next(list))
{
struct camera_pak *camera = list->data;
fprintf(fp, "<waypoint mode=\"%d\" perspective=\"%d\" fov=\"%f\" zoom=\"%f\"\n",
camera->mode, camera->perspective, camera->fov, camera->zoom);
fprintf(fp, "x0=\"%f\" x1=\"%f\" x2=\"%f\"\n",camera->x[0],camera->x[1],camera->x[2]);
fprintf(fp, "o0=\"%f\" o1=\"%f\" o2=\"%f\"\n",camera->o[0],camera->o[1],camera->o[2]);
fprintf(fp, "v0=\"%f\" v1=\"%f\" v2=\"%f\"\n",camera->v[0],camera->v[1],camera->v[2]);
fprintf(fp, "e0=\"%f\" e1=\"%f\" e2=\"%f\"\n",camera->e[0],camera->e[1],camera->e[2]);
fprintf(fp, "q0=\"%f\" q1=\"%f\" q2=\"%f\" q3=\"%f\">",
camera->q[0], camera->q[1], camera->q[2], camera->q[3]);
fprintf(fp, "</waypoint>\n");
}
fprintf(fp, "</system>\n");
fclose(fp);
return(0);
}
gint write_gms(gchar *filename, struct model_pak *model)
{
gdouble x[3];
GSList *list;
struct core_pak *core;
FILE *fp;
/* checks */
g_return_val_if_fail(model != NULL, 1);
g_return_val_if_fail(filename != NULL, 2);
/* open the file */
fp = fopen(filename,"wb");
if (!fp)
return(3);
/* TODO - enforce lines < 80 chars? */
/* print control keywords */
fprintf(fp, " $contrl coord=unique");
write_keyword(fp, GMS_EXETYPE_TXT, model->gamess.exe_type, exe_types);
write_keyword(fp, GMS_SCFTYPE_TXT, model->gamess.scf_type, scf_types);
write_keyword(fp, GMS_RUNTYPE_TXT, model->gamess.run_type, run_types);
/* FIXME - put in to try & keep the lines below 80 chars */
fprintf(fp, "\n ");
write_keyword(fp, GMS_UNITS_TXT, model->gamess.units, units);
fprintf(fp, " %s%d", GMS_MAXIT_TXT, (gint) model->gamess.maxit);
if (model->gamess.total_charge != 0.0)
fprintf(fp, " %s%d", GMS_TOTAL_Q_TXT, (gint) model->gamess.total_charge);
if (model->gamess.multiplicity > 1)
fprintf(fp, " %s%d", GMS_MULT_TXT, (gint) model->gamess.multiplicity);
if (model->gamess.wide_output)
fprintf(fp, " %s6", GMS_WIDE_OUTPUT_TXT);
fprintf(fp, " $end\n");
/* NEW - dft calc */
if (model->gamess.dft)
{
fprintf(fp, " $dft");
switch (model->gamess.dft_functional)
{
case SVWN:
fprintf(fp, " dfttyp=SVWN");
break;
case BLYP:
fprintf(fp, " dfttyp=BLYP");
break;
case B3LYP:
fprintf(fp, " dfttyp=B3LYP");
break;
}
fprintf(fp, " $end\n");
}
/* TODO: electron correlation stuff */
/* print size and memory */
fprintf(fp, " $system %s%d %s%d $end\x0a", GMS_TIMLIM_TXT, (gint) model->gamess.time_limit, GMS_MWORDS_TXT, (gint) model->gamess.mwords);
/* print optimiser data */
if (model->gamess.run_type >= GMS_OPTIMIZE)
{
fprintf(fp, " $statpt %s%d ", GMS_NSTEP_TXT, (gint) model->gamess.nstep);
write_keyword(fp, GMS_METHOD_TXT, model->gamess.opt_type, method_types);
fprintf(fp, "$end\n");
}
/* print basis set if one of the standard ones */
if (model->gamess.basis != GMS_USER)
{
fprintf(fp, " $basis ");
write_keyword(fp, GMS_BASIS_TXT, model->gamess.basis, basis_types);
if (model->gamess.ngauss)
fprintf(fp, " %s%d", GMS_NGAUSS_TXT, model->gamess.ngauss);
if (model->gamess.num_p)
fprintf(fp, " %s%d", GMS_NUM_P_TXT, (gint) model->gamess.num_p);
if (model->gamess.num_d)
fprintf(fp, " %s%d", GMS_NUM_D_TXT, (gint) model->gamess.num_d);
if (model->gamess.num_f)
fprintf(fp, " %s%d", GMS_NUM_F_TXT, (gint) model->gamess.num_f);
if (model->gamess.have_heavy_diffuse)
fprintf(fp, " %s", GMS_DIFFSP_TXT);
if (model->gamess.have_hydrogen_diffuse)
fprintf(fp, " %s", GMS_DIFFS_TXT);
fprintf(fp, " $end\n");
}
/* print data */
fprintf(fp, " $DATA\n");
/* print data header */
fprintf(fp, "%s\n", model->gamess.title);
/* print symmetry */
fprintf(fp, "c1\n");
for (list=model->cores ; list ; list=g_slist_next(list))
{
core = list->data;
if (core->status & DELETED)
continue;
/* everything is cartesian after latmat mult */
ARR3SET(x, core->x);
vecmat(model->latmat, x);
if (model->gamess.units == GMS_ANGS)
fprintf(fp,"%-7s %d %14.9f %14.9f %14.9f\n",
elements[core->atom_code].symbol, elements[core->atom_code].number, x[0], x[1], x[2]);
else
fprintf(fp,"%-7s %d %14.9f %14.9f %14.9f\n",
elements[core->atom_code].symbol, elements[core->atom_code].number, x[0]/BOHR_TO_ANGS, x[1]/BOHR_TO_ANGS, x[2]/BOHR_TO_ANGS);
}
fprintf(fp, " $END\n");
fclose(fp);
return(0);
}