/* delta >=0, d -> d/(1+delta), else d -> d * (1-delta). */
bool foo_advance (int iw, double delta)
{
double tmp[3];
if (delta >= 0) delta = 1/(1+delta);
else delta = (1-delta);
if (n[iw].anchor >= 0)
{
V3SUB (AX_3D[iw].x, B->BALL[n[iw].anchor].x, tmp);
V3ADDMUL (B->BALL[n[iw].anchor].x, delta, tmp, AX_3D[iw].x);
}
else
{
V3SUB (AX_3D[iw].x, n[iw].hook, tmp);
V3ADDMUL (n[iw].hook, delta, tmp, AX_3D[iw].x);
}
return (TRUE);
} /* end advance() */
bool pointer_advance (int iw, int to_x, int to_y)
{
double delta, tmp[3];
if (n[iw].ly == to_y) return (FALSE);
delta = exp(2*(n[iw].ly-to_y)/n[iw].mgs_radius);
if (n[iw].anchor >= 0)
{
V3SUB (AX_3D[iw].x, B->BALL[n[iw].anchor].x, tmp);
V3ADDMUL (B->BALL[n[iw].anchor].x, delta, tmp, AX_3D[iw].x);
}
else
{
V3SUB (AX_3D[iw].x, n[iw].hook, tmp);
V3ADDMUL (n[iw].hook, delta, tmp, AX_3D[iw].x);
}
n[iw].lx = to_x;
n[iw].ly = to_y;
return (TRUE);
} /* end pointer_advance() */
/* hook to the center of the appearing cylinder part */
void hook_to_cylinder (int k, double *hook)
{
register int i;
register double tmp;
for (i=0; i<np; i++)
if (k < N->idx[i+1]) break;
tmp = (B->BALL[i].radius + C->CYLINDER[k].axis[3] -
B->BALL[N->list[k]].radius) / 2.;
V3ADDMUL (C->CYLINDER[k].x0, tmp, C->CYLINDER[k].axis, hook);
return;
} /* end hook_to_cylinder() */
/* Save atoms selected in a monoclinic filter to a file */
void save_atoms_in_monoclinic_filter (int iw)
{
M3 HH;
double d0, zmargin, xytolerance, origin[3];
char danswer[MAX_FILENAME_SIZE], *answer, fname[MAX_FILENAME_SIZE];
char *taglist = NULL;
int selected[2];
V3SUB( B->BALL[n[iw].atom_stack[0]].x,
B->BALL[n[iw].atom_stack[1]].x, HH[0] );
V3SUB( B->BALL[n[iw].atom_stack[2]].x,
B->BALL[n[iw].atom_stack[1]].x, HH[1] );
V3CROSS (HH[0], HH[1], HH[2]);
if (V3ISSMALL(HH[2]))
{
printf("The selected parallelogram is ill-conditioned\n"
"for constructing a monoclinic filter.\n");
return;
}
V3NORMALIZE (HH[2], d0);
printf ("\"up\" is [%g %g %g]\n"
"check it agrees with your mirror normal...\n", V3E(HH[2]));
d0 = 2.5;
zmargin = 0.01;
xytolerance = 0.01;
xterm_get_focus(iw); clear_stdin_buffer();
REALLOC (save_atoms_in_monoclinic_filter, taglist, np, char);
while (1)
{
sprintf (danswer, "%g %g %g", d0, zmargin, xytolerance);
answer = readline_gets
("Interplanar spacing [A] z-margin [A] xy-tolerance", danswer);
sscanf(answer, "%lf %lf %lf", &d0, &zmargin, &xytolerance);
V3ADDMUL (B->BALL[n[iw].atom_stack[1]].x, d0/2,HH[2], origin);
if (tag_atoms_in_monoclinic_filter
(origin,HH, d0+2*zmargin,xytolerance, selected,taglist)>0) break;
strcpy (danswer, answer);
}
printf("down=%d and up=%d atoms selected in filter.\n",
selected[0], selected[1]);
while (1)
{
sprintf (danswer, "%s.idx", fbasename);
answer = readline_gets("Save the selected atoms to", danswer);
sscanf(answer, "%s", fname);
if ( tested_to_be_writable(fname) )
{
save_dipole_indices (selected, taglist, fname);
printf ("selected atom indices [0-%d] saved to %s.\n", np-1,fname);
Free (taglist);
break;
}
else
{
printf ("\n** %s: **\n", fname);
printf ("** This file is unwritable! **\n");
}
strcpy(danswer, answer);
}
xterm_release_focus(iw);
return;
} /* end save_atoms_in_monoclinic_filter() */
