bool xtal_origin_zero (int iw)
{
if (!n[iw].xtal_mode)
{
printf ("Crystal translation is only available under Xtal mode.\n");
return(FALSE);
}
if (V3LENGTH(n[iw].xtal_origin) < TINY) return(FALSE);
V3ZERO(n[iw].xtal_origin);
atom_xtal_origin (n[iw].xtal_origin);
if (n[iw].bond_mode) bond_xtal_origin_update (iw);
else n[iw].bond_xtal_origin_need_update = TRUE;
return (TRUE);
} /* end xtal_origin_zero() */
/* Allocate arrows */
void Config_to_3D_Arrows(int arrow_idx, double scale_factor, double head_height, double head_width, double up[3], int overlay, double color[3])
{
register int i, j, offset;
double dx[3], head[3], head1[3], perp[3], perp2[3], sum;
AX_3D_Lines tmp_arrows[1] = {{0}};
tmp_arrows[0].LINE = NULL;
if (overlay) {
offset = arrows->n_lines;
if (offset != 0) {
AX_3D_Lines_Realloc(tmp_arrows, arrows->n_lines);
for (i=0; i<arrows->n_lines; i++) {
V3EQV(arrows->LINE[i].x0, tmp_arrows->LINE[i].x0);
V3EQV(arrows->LINE[i].x1, tmp_arrows->LINE[i].x1);
AX_3D_AssignRGB (tmp_arrows->LINE[i], arrows->LINE[i].r, arrows->LINE[i].g, arrows->LINE[i].b);
}
}
AX_3D_Lines_Realloc(arrows, arrows->n_lines + 3*np);
if (offset != 0) {
for (i=0; i<tmp_arrows->n_lines; i++) {
V3EQV(tmp_arrows->LINE[i].x0, arrows->LINE[i].x0);
V3EQV(tmp_arrows->LINE[i].x1, arrows->LINE[i].x1);
AX_3D_AssignRGB (arrows->LINE[i], tmp_arrows->LINE[i].r, tmp_arrows->LINE[i].g, tmp_arrows->LINE[i].b);
}
AX_3D_Lines_Free(tmp_arrows);
}
} else {
AX_3D_Lines_Realloc(arrows, 3*np);
offset = 0;
}
/* auto scale */
if (scale_factor == 0.0) {
sum = 0.0;
for (i=0; i<np; i++) {
dx[0] = *(CONFIG_auxiliary[arrow_idx+0]+i);
dx[1] = *(CONFIG_auxiliary[arrow_idx+1]+i);
dx[2] = *(CONFIG_auxiliary[arrow_idx+2]+i);
sum += V3LENGTH(dx);
}
scale_factor = 1.0/(sum/np);
printf("Config_to_3D_Arrows: average magnitude = %f, scale_factor set to %f\n", 1.0/scale_factor, scale_factor);
}
printf("Config_to_3D_Arrows: color = <%.3f,%.3f,%.3f>\n", color[0], color[1], color[2]);
for (i=0; i<np; i++)
{
AX_3D_AssignRGB (arrows->LINE[offset+3*i], color[0], color[1], color[2]);
AX_3D_AssignRGB (arrows->LINE[offset+3*i+1], color[0], color[1], color[2]);
AX_3D_AssignRGB (arrows->LINE[offset+3*i+2], color[0], color[1], color[2]);
dx[0] = *(CONFIG_auxiliary[arrow_idx+0]+i)*scale_factor;
dx[1] = *(CONFIG_auxiliary[arrow_idx+1]+i)*scale_factor;
dx[2] = *(CONFIG_auxiliary[arrow_idx+2]+i)*scale_factor;
if (V3EQZERO(dx)) {
for (j=0; j<3; j++) {
V3EQV(B->BALL[i].x, arrows->LINE[offset+3*i+j].x0);
V3EQV(B->BALL[i].x, arrows->LINE[offset+3*i+j].x1);
}
} else {
V3ADD(B->BALL[i].x, dx, head);
V3EQV(B->BALL[i].x, arrows->LINE[offset+3*i+0].x0);
V3EQV(head, arrows->LINE[offset+3*i+0].x1);
V3EQV(head, arrows->LINE[offset+3*i+1].x0);
V3EQV(head, arrows->LINE[offset+3*i+2].x0);
V3CROSS(dx, up, perp2);
if (V3EQZERO(perp2)) {
V3ASSIGN(1.0, 0.0, 0.0,perp);
} else {
V3CROSS(dx, perp2, perp);
V3normalize(perp);
}
V3mul(head_width*V3LENGTH(dx),perp,perp);
V3EQV(dx, head1);
V3mul(head_height,head1,head1);
V3SUB(head,head1,head1);
V3ADD(head1,perp,arrows->LINE[offset+3*i+1].x1);
V3SUB(head1,perp,arrows->LINE[offset+3*i+2].x1);
}
}
}
