int test_auto3()
{
auto d = 5.0; // 5.0 is a double literal, so d will be type double
auto i = 1 + 2; // 1 + 2 evaluates to an integer, so i will be type int
auto sum = add_3(5, 6); // add_3() returns an int, so sum will be type int
return 0;
}
static void
compute_grad_point(struct efp *efp, size_t frag_idx, size_t pt_idx)
{
const struct frag *fr_i = efp->frags + frag_idx;
const struct polarizable_pt *pt_i = fr_i->polarizable_pts + pt_idx;
size_t idx_i = fr_i->polarizable_offset + pt_idx;
vec_t dipole_i = {
0.5 * (efp->indip[idx_i].x + efp->indipconj[idx_i].x),
0.5 * (efp->indip[idx_i].y + efp->indipconj[idx_i].y),
0.5 * (efp->indip[idx_i].z + efp->indipconj[idx_i].z)
};
for (size_t j = 0; j < efp->n_frag; j++) {
if (j == frag_idx || efp_skip_frag_pair(efp, frag_idx, j))
continue;
struct frag *fr_j = efp->frags + j;
struct swf swf = efp_make_swf(efp, fr_i, fr_j);
/* energy without switching applied */
double energy = 0.0;
/* induced dipole - nuclei */
for (size_t k = 0; k < fr_j->n_atoms; k++) {
struct efp_atom *at_j = fr_j->atoms + k;
vec_t dr = {
at_j->x - pt_i->x - swf.cell.x,
at_j->y - pt_i->y - swf.cell.y,
at_j->z - pt_i->z - swf.cell.z
};
double p1 = 1.0, p2 = 0.0;
if (efp->opts.pol_damp == EFP_POL_DAMP_TT) {
double r = vec_len(&dr);
p1 = efp_get_pol_damp_tt(r, fr_i->pol_damp,
fr_j->pol_damp);
p2 = efp_get_pol_damp_tt_grad(r, fr_i->pol_damp,
fr_j->pol_damp);
}
vec_t force, add_i, add_j;
double e = -efp_charge_dipole_energy(at_j->znuc, &dipole_i, &dr);
efp_charge_dipole_grad(at_j->znuc, &dipole_i, &dr,
&force, &add_j, &add_i);
vec_negate(&force);
vec_scale(&force, p1);
vec_scale(&add_i, p1);
vec_scale(&add_j, p1);
force.x += p2 * e * dr.x;
force.y += p2 * e * dr.y;
force.z += p2 * e * dr.z;
vec_scale(&force, swf.swf);
vec_scale(&add_i, swf.swf);
vec_scale(&add_j, swf.swf);
efp_add_force(efp->grad + frag_idx, CVEC(fr_i->x),
CVEC(pt_i->x), &force, &add_i);
efp_sub_force(efp->grad + j, CVEC(fr_j->x),
CVEC(at_j->x), &force, &add_j);
efp_add_stress(&swf.dr, &force, &efp->stress);
energy += p1 * e;
}
/* induced dipole - multipoles */
for (size_t k = 0; k < fr_j->n_multipole_pts; k++) {
struct multipole_pt *pt_j = fr_j->multipole_pts + k;
vec_t dr = {
pt_j->x - pt_i->x - swf.cell.x,
pt_j->y - pt_i->y - swf.cell.y,
pt_j->z - pt_i->z - swf.cell.z
};
double p1 = 1.0, p2 = 0.0;
if (efp->opts.pol_damp == EFP_POL_DAMP_TT) {
double r = vec_len(&dr);
p1 = efp_get_pol_damp_tt(r, fr_i->pol_damp,
fr_j->pol_damp);
p2 = efp_get_pol_damp_tt_grad(r, fr_i->pol_damp,
fr_j->pol_damp);
}
double e = 0.0;
vec_t force_, add_i_, add_j_;
vec_t force = vec_zero, add_i = vec_zero, add_j = vec_zero;
/* induced dipole - charge */
e -= efp_charge_dipole_energy(pt_j->monopole, &dipole_i, &dr);
efp_charge_dipole_grad(pt_j->monopole, &dipole_i, &dr,
&force_, &add_j_, &add_i_);
vec_negate(&force_);
add_3(&force, &force_, &add_i, &add_i_, &add_j, &add_j_);
/* induced dipole - dipole */
e += efp_dipole_dipole_energy(&dipole_i, &pt_j->dipole, &dr);
efp_dipole_dipole_grad(&dipole_i, &pt_j->dipole, &dr,
&force_, &add_i_, &add_j_);
vec_negate(&add_j_);
add_3(&force, &force_, &add_i, &add_i_, &add_j, &add_j_);
/* induced dipole - quadrupole */
e += efp_dipole_quadrupole_energy(&dipole_i, pt_j->quadrupole, &dr);
efp_dipole_quadrupole_grad(&dipole_i, pt_j->quadrupole, &dr,
&force_, &add_i_, &add_j_);
add_3(&force, &force_, &add_i, &add_i_, &add_j, &add_j_);
/* induced dipole - octupole interactions are ignored */
vec_scale(&force, p1);
vec_scale(&add_i, p1);
vec_scale(&add_j, p1);
force.x += p2 * e * dr.x;
force.y += p2 * e * dr.y;
force.z += p2 * e * dr.z;
vec_scale(&force, swf.swf);
vec_scale(&add_i, swf.swf);
vec_scale(&add_j, swf.swf);
efp_add_force(efp->grad + frag_idx, CVEC(fr_i->x),
CVEC(pt_i->x), &force, &add_i);
efp_sub_force(efp->grad + j, CVEC(fr_j->x),
CVEC(pt_j->x), &force, &add_j);
efp_add_stress(&swf.dr, &force, &efp->stress);
energy += p1 * e;
}
/* induced dipole - induced dipoles */
for (size_t jj = 0; jj < fr_j->n_polarizable_pts; jj++) {
struct polarizable_pt *pt_j = fr_j->polarizable_pts + jj;
size_t idx_j = fr_j->polarizable_offset + jj;
vec_t dr = {
pt_j->x - pt_i->x - swf.cell.x,
pt_j->y - pt_i->y - swf.cell.y,
pt_j->z - pt_i->z - swf.cell.z
};
vec_t half_dipole_i = {
0.5 * efp->indip[idx_i].x,
0.5 * efp->indip[idx_i].y,
0.5 * efp->indip[idx_i].z
};
double p1 = 1.0, p2 = 0.0;
if (efp->opts.pol_damp == EFP_POL_DAMP_TT) {
double r = vec_len(&dr);
p1 = efp_get_pol_damp_tt(r, fr_i->pol_damp,
fr_j->pol_damp);
p2 = efp_get_pol_damp_tt_grad(r, fr_i->pol_damp,
fr_j->pol_damp);
}
vec_t force, add_i, add_j;
double e = efp_dipole_dipole_energy(&half_dipole_i,
&efp->indipconj[idx_j], &dr);
efp_dipole_dipole_grad(&half_dipole_i, &efp->indipconj[idx_j],
&dr, &force, &add_i, &add_j);
vec_negate(&add_j);
vec_scale(&force, p1);
vec_scale(&add_i, p1);
vec_scale(&add_j, p1);
force.x += p2 * e * dr.x;
force.y += p2 * e * dr.y;
force.z += p2 * e * dr.z;
vec_scale(&force, swf.swf);
vec_scale(&add_i, swf.swf);
vec_scale(&add_j, swf.swf);
efp_add_force(efp->grad + frag_idx, CVEC(fr_i->x),
CVEC(pt_i->x), &force, &add_i);
efp_sub_force(efp->grad + j, CVEC(fr_j->x),
CVEC(pt_j->x), &force, &add_j);
efp_add_stress(&swf.dr, &force, &efp->stress);
energy += p1 * e;
}
vec_t force = {
swf.dswf.x * energy,
swf.dswf.y * energy,
swf.dswf.z * energy
};
six_atomic_add_xyz(efp->grad + frag_idx, &force);
six_atomic_sub_xyz(efp->grad + j, &force);
efp_add_stress(&swf.dr, &force, &efp->stress);
}
/* induced dipole - ab initio nuclei */
if (efp->opts.terms & EFP_TERM_AI_POL) {
for (size_t j = 0; j < efp->n_ptc; j++) {
vec_t dr = vec_sub(efp->ptc_xyz + j, CVEC(pt_i->x));
vec_t force, add_i, add_j;
efp_charge_dipole_grad(efp->ptc[j], &dipole_i, &dr,
&force, &add_j, &add_i);
vec_negate(&add_i);
vec_atomic_add(efp->ptc_grad + j, &force);
efp_sub_force(efp->grad + frag_idx, CVEC(fr_i->x),
CVEC(pt_i->x), &force, &add_i);
}
}
}
static int _ggi_clip2d_3(ggi_visual *vis,
int *_x0, int *_y0,
int *_x1, int *_y1,
int *clip_first, int *clip_last)
{
int first,last, code;
int x0,y0,x1,y1;
int x,y;
unsigned dx[3], dy[3], tmp[3];
unsigned int absdx, absdy;
int xmajor;
int slope;
int i;
*clip_first = first = 0;
*clip_last = last = 0;
outcode(first,*_x0,*_y0);
outcode(last,*_x1,*_y1);
if ((first | last) == 0) {
return 1; /* Trivially accepted! */
}
if ((first & last) != 0) {
return 0; /* Trivially rejected! */
}
x0=*_x0; y0=*_y0;
x1=*_x1; y1=*_y1;
assign_int_3(dx, x1);
assign_int_3(tmp, x0);
sub_3(dx, tmp);
assign_int_3(dy, y1);
assign_int_3(tmp, y0);
sub_3(dy, tmp);
absdx = x0 < x1 ? x1 - x0 : x0 - x1;
absdy = y0 < y1 ? y1 - y0 : y0 - y1;
xmajor = absdx > absdy;
slope = ((x1>=x0) && (y1>=y0)) || ((x1<x0) && (y1<y0));
for (i = 0; i < 4; i++) {
code = first;
if (first==0)
code = last;
if (code&OC_LEFT) {
x = LIBGGI_GC(vis)->cliptl.x;
if (xmajor) {
/* y = *_y0 + FloorDiv(dy*(x - *_x0)*2 + dx,
2*dx); */
unsigned _x[3], res[3];
assign_int_3(_x, x);
assign_int_3(tmp, *_x0);
sub_3(_x, tmp);
lshift_3(_x, 1);
mul_3(_x, dy);
add_3(_x, dx);
assign_3(tmp, dx);
lshift_3(tmp, 1);
FloorDiv_3(res, _x, tmp);
assign_int_3(tmp, *_y0);
add_3(res, tmp);
y = res[0];
} else if (slope) {
/* y = *_y0 + CeilDiv(dy*((x - *_x0)*2 - 1),
2*dx); */
unsigned _x[3], res[3];
assign_int_3(_x, x);
assign_int_3(tmp, *_x0);
sub_3(_x, tmp);
lshift_3(_x, 1);
dec_3(_x);
mul_3(_x, dy);
assign_3(tmp, dx);
lshift_3(tmp, 1);
CeilDiv_3(res, _x, tmp);
assign_int_3(tmp, *_y0);
add_3(res, tmp);
y = res[0];
} else {
/* y = *_y0 + FloorDiv(dy*((x - *_x0)*2 - 1),
2*dx); */
unsigned _x[3], res[3];
assign_int_3(_x, x);
assign_int_3(tmp, *_x0);
sub_3(_x, tmp);
lshift_3(_x, 1);
dec_3(_x);
mul_3(_x, dy);
assign_3(tmp, dx);
lshift_3(tmp, 1);
FloorDiv_3(res, _x, tmp);
assign_int_3(tmp, *_y0);
add_3(res, tmp);
y = res[0];
}
} else if (code&OC_RIGHT) {
x = LIBGGI_GC(vis)->clipbr.x - 1;
if (xmajor) {
/* y = *_y0 + FloorDiv(dy*(x - *_x0)*2 + dx,
2*dx); */
unsigned _x[3], res[3];
assign_int_3(_x, x);
assign_int_3(tmp, *_x0);
sub_3(_x, tmp);
lshift_3(_x, 1);
mul_3(_x, dy);
add_3(_x, dx);
assign_3(tmp, dx);
lshift_3(tmp, 1);
FloorDiv_3(res, _x, tmp);
assign_int_3(tmp, *_y0);
add_3(res, tmp);
y = res[0];
} else if (slope) {
/* y = *_y0 + CeilDiv(dy*((x - *_x0)*2 + 1),
2*dx)-1; */
unsigned _x[3], res[3];
assign_int_3(_x, x);
assign_int_3(tmp, *_x0);
sub_3(_x, tmp);
lshift_3(_x, 1);
inc_3(_x);
mul_3(_x, dy);
assign_3(tmp, dx);
lshift_3(tmp, 1);
CeilDiv_3(res, _x, tmp);
dec_3(res);
assign_int_3(tmp, *_y0);
add_3(res, tmp);
y = res[0];
} else {
/* y = *_y0 + FloorDiv(dy*((x - *_x0)*2 + 1),
2*dx)+1; */
unsigned _x[3], res[3];
assign_int_3(_x, x);
assign_int_3(tmp, *_x0);
sub_3(_x, tmp);
lshift_3(_x, 1);
inc_3(_x);
mul_3(_x, dy);
assign_3(tmp, dx);
lshift_3(tmp, 1);
FloorDiv_3(res, _x, tmp);
inc_3(res);
assign_int_3(tmp, *_y0);
add_3(res, tmp);
y = res[0];
}
} else if (code&OC_TOP) {
y = LIBGGI_GC(vis)->cliptl.y;
if (!xmajor) {
/* x = *_x0 + FloorDiv(dx*(y - *_y0)*2 + dy,
2*dy); */
unsigned _y[3], res[3];
assign_int_3(_y, y);
assign_int_3(tmp, *_y0);
sub_3(_y, tmp);
lshift_3(_y, 1);
mul_3(_y, dx);
add_3(_y, dy);
assign_3(tmp, dy);
lshift_3(tmp, 1);
FloorDiv_3(res, _y, tmp);
assign_int_3(tmp, *_x0);
add_3(res, tmp);
x = res[0];
} else if (slope) {
/* x = *_x0 + CeilDiv(dx*((y - *_y0)*2 - 1),
2*dy); */
unsigned _y[3], res[3];
assign_int_3(_y, y);
assign_int_3(tmp, *_y0);
sub_3(_y, tmp);
lshift_3(_y, 1);
dec_3(_y);
mul_3(_y, dx);
assign_3(tmp, dy);
lshift_3(tmp, 1);
CeilDiv_3(res, _y, tmp);
assign_int_3(tmp, *_x0);
add_3(res, tmp);
x = res[0];
} else {
/* x = *_x0 + FloorDiv(dx*((y - *_y0)*2 - 1),
2*dy); */
unsigned _y[3], res[3];
assign_int_3(_y, y);
assign_int_3(tmp, *_y0);
sub_3(_y, tmp);
lshift_3(_y, 1);
dec_3(_y);
mul_3(_y, dx);
assign_3(tmp, dy);
lshift_3(tmp, 1);
FloorDiv_3(res, _y, tmp);
assign_int_3(tmp, *_x0);
add_3(res, tmp);
x = res[0];
}
} else { /* OC_BOTTOM */
LIB_ASSERT((code & OC_BOTTOM), "unknown outcode\n");
y = LIBGGI_GC(vis)->clipbr.y - 1;
if (!xmajor) {
/* x = *_x0 + FloorDiv(dx*(y - *_y0)*2 + dy,
2*dy); */
unsigned _y[3], res[3];
assign_int_3(_y, y);
assign_int_3(tmp, *_y0);
sub_3(_y, tmp);
lshift_3(_y, 1);
mul_3(_y, dx);
add_3(_y, dy);
assign_3(tmp, dy);
lshift_3(tmp, 1);
FloorDiv_3(res, _y, tmp);
assign_int_3(tmp, *_x0);
add_3(res, tmp);
x = res[0];
} else if (slope) {
/* x = *_x0 + CeilDiv(dx*((y - *_y0)*2 + 1),
2*dy)-1; */
unsigned _y[3], res[3];
assign_int_3(_y, y);
assign_int_3(tmp, *_y0);
sub_3(_y, tmp);
lshift_3(_y, 1);
inc_3(_y);
mul_3(_y, dx);
assign_3(tmp, dy);
lshift_3(tmp, 1);
CeilDiv_3(res, _y, tmp);
dec_3(res);
assign_int_3(tmp, *_x0);
add_3(res, tmp);
x = res[0];
} else {
/* x = *_x0 + FloorDiv(dx*((y - *_y0)*2 + 1),
2*dy)+1; */
unsigned _y[3], res[3];
assign_int_3(_y, y);
assign_int_3(tmp, *_y0);
sub_3(_y, tmp);
lshift_3(_y, 1);
inc_3(_y);
mul_3(_y, dx);
assign_3(tmp, dy);
lshift_3(tmp, 1);
FloorDiv_3(res, _y, tmp);
inc_3(res);
assign_int_3(tmp, *_x0);
add_3(res, tmp);
x = res[0];
}
}
if (first!=0) {
x0 = x;
y0 = y;
outcode(first,x0,y0);
*clip_first = 1;
} else {
x1 = x;
y1 = y;
last = code;
outcode(last,x1,y1);
*clip_last = 1;
}
if ((first & last) != 0) {
return 0; /* Trivially rejected! */
}
if ((first | last) == 0) {
*_x0=x0; *_y0=y0;
*_x1=x1; *_y1=y1;
return 1; /* Trivially accepted! */
}
}
return 0; /* Aieee! Failed to clip, clip whole line... */
}
