void fractional_min(gdouble *x, gint dim)
{
gint i, j;
gdouble whole;
g_assert(dim < 4);
#if DEBUG_FRAC_MINSQ
P3VEC("b4: ", x);
#endif
for (i=0 ; i<dim ; i++)
{
/* clamp value -1 < x < 1 */
x[i] = modf(x[i], &whole);
/* clamp to range (-0.5, 0.5) */
j = (gint) (-2.0 * x[i]);
x[i] += (gdouble) j;
}
#if DEBUG_FRAC_MINSQ
P3VEC("af: ", x);
#endif
}
void fractional_clamp(gdouble *vec, gint *mov, gint dim)
{
gint i;
gdouble ip;
#if DEBUG_CLAMP
P3VEC("inp: ", vec);
#endif
/* NB: init ALL 3 coords as isolated molecules call this */
/* routine & it is expected that mov to be set to 0,0,0 */
mov[0] = mov[1] = mov[2] = 0;
/*
for (i=0 ; i<dim ; i++)
*/
for (i=dim ; i-- ; )
{
mov[i] = -vec[i];
if (vec[i] < 0.0)
{
/* increment the move for -ve's with exception -1.0, -2.0, -3.0,... */
if (modf(vec[i], &ip) != 0.0)
mov[i]++;
}
else
mov[i] = -vec[i];
vec[i] += (gdouble) mov[i];
}
#if DEBUG_CLAMP
P3VEC("out: ", vec);
#endif
}
void camera_dump(gpointer data)
{
struct camera_pak *camera = data;
printf("camera [%p]\n", camera);
P4VEC("q: ", camera->q);
P3VEC("x: ", camera->x);
P3VEC("o: ", camera->o);
P3VEC("v: ", camera->v);
}
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 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);
}
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 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);
}
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);
}
}
}
gint read_nwout_block(FILE *fp, struct model_pak *model)
{
gint num_tokens;
gchar **buff, line[LINELEN], *text;
GString *gstring;
GSList *clist;
struct core_pak *core;
clist = model->cores;
/* skip until get a 1 in first column for first coordinate */
if (fgetline(fp, line))
return(1);
while (g_ascii_strncasecmp(line, " 1", 5) != 0)
{
if (fgetline(fp, line))
return(1);
}
buff = tokenize(line, &num_tokens);
while (num_tokens > 0)
{
if (clist)
{
core = clist->data;
clist = g_slist_next(clist);
}
else
{
core = new_core(*(buff+1), model);
model->cores = g_slist_append(model->cores, core);
}
core->x[0] = str_to_float(*(buff+3));
core->x[1] = str_to_float(*(buff+4));
core->x[2] = str_to_float(*(buff+5));
#if DEBUG_READ_NWOUT
P3VEC("coords: ", core->x);
#endif
/* get next line */
g_strfreev(buff);
if (fgetline(fp, line))
return(2);
buff = tokenize(line, &num_tokens);
}
g_strfreev(buff);
/* read until get the details of the current optimisation step */
while (g_ascii_strncasecmp(line, "@", 1) != 0)
{
if (fgetline(fp, line))
return(0);
}
buff = tokenize(line, &num_tokens);
while (g_ascii_strncasecmp(line, "@", 1) == 0)
{
if (g_ascii_isdigit(buff[1][0]))
{
text = format_value_and_units(*(buff+2), 5);
gstring = g_string_new(text);
g_free(text);
g_string_append(gstring, " a.u.");
property_add_ranked(3, "Energy", gstring->str, model);
g_string_free(gstring, TRUE);
text = format_value_and_units(*(buff+5), 5);
gstring = g_string_new(text);
g_free(text);
g_string_append(gstring, " a.u./A");
property_add_ranked(4, "RMS Gradient", gstring->str, model);
g_string_free(gstring, TRUE);
}
/* get next line */
g_strfreev(buff);
if (fgetline(fp, line))
return(2);
buff = tokenize(line, &num_tokens);
}
return(0);
}
gint read_nwchem_geometry(gpointer scan, struct model_pak *model)
{
gint n, zmode=0, end_count=0;
gchar **buff;
struct core_pak *core;
#if DEBUG_READ_NWCHEM_GEOMETRY
printf("read_nwchem_geometry(): start\n");
#endif
// TODO - rewrite this using symbol scanning functionality
while (!scan_complete(scan))
{
buff = scan_get_tokens(scan, &n);
// zmatrix?
if (g_ascii_strncasecmp(*buff, "zmatrix", 7) == 0)
{
zmode = 1;
g_strfreev(buff);
continue;
}
if (g_ascii_strncasecmp(*buff, "variables", 9) == 0)
{
zmode = 2;
g_strfreev(buff);
continue;
}
if (g_ascii_strncasecmp(*buff, "constants", 9) == 0)
{
zmode = 3;
g_strfreev(buff);
continue;
}
// end?
if (n)
{
if (g_ascii_strncasecmp(*buff, "end", 3) == 0)
{
g_strfreev(buff);
/* if we processed zmatrix entries - expect 2 x end */
if (zmode && !end_count)
{
/* keep going until we hit a second end ... */
end_count++;
continue;
}
/* exit */
break;
}
}
/* main parse */
switch (zmode)
{
// cartesian coords
case 0:
// can cart coord line have >4 tokens?
if (n == 4)
{
if (elem_test(*buff))
{
core = core_new(*buff, NULL, model);
model->cores = g_slist_prepend(model->cores, core);
core->x[0] = str_to_float(*(buff+1));
core->x[1] = str_to_float(*(buff+2));
core->x[2] = str_to_float(*(buff+3));
#if DEBUG_READ_NWCHEM_GEOMETRY
printf("Added [%s] ", *buff);
P3VEC(": ", core->x);
#endif
}
}
break;
// zmatrix coords
case 1:
#if DEBUG_READ_NWCHEM_GEOMETRY
printf("zcoord: %s", scan_cur_line(scan));
#endif
zmat_nwchem_core_add(scan_cur_line(scan), model->zmatrix);
break;
// zmatrix vars
case 2:
#if DEBUG_READ_NWCHEM_GEOMETRY
printf("zvar: %s", scan_cur_line(scan));
#endif
zmat_var_add(scan_cur_line(scan), model->zmatrix);
break;
// zmatrix consts
case 3:
#if DEBUG_READ_NWCHEM_GEOMETRY
printf("zconst: %s", scan_cur_line(scan));
#endif
zmat_const_add(scan_cur_line(scan), model->zmatrix);
break;
}
g_strfreev(buff);
}
if (zmode)
{
#if DEBUG_READ_NWCHEM_GEOMETRY
printf("Creating zmatrix cores...\n");
#endif
zmat_angle_units_set(model->zmatrix, DEGREES);
zmat_process(model->zmatrix, model);
}
#if DEBUG_READ_NWCHEM_GEOMETRY
printf("read_nwchem_geometry(): stop\n");
#endif
return(0);
}