/* Rotate viewport as V' = R*V but letting the anchor stay at the same place */
void rotate (int iw, double R[3][3])
{
double V0[3][3], s[3], tmp[3];
if (n[iw].anchor >= 0)
{
V3SUB (B->BALL[n[iw].anchor].x, AX_3D[iw].x, tmp);
M3mV3 (AX_3D[iw].V, tmp, s);
}
else
{
V3SUB (n[iw].hook, AX_3D[iw].x, tmp);
M3mV3 (AX_3D[iw].V, tmp, s);
}
M3EQV (AX_3D[iw].V, V0);
V3mM3 (R[0], V0, AX_3D[iw].V[0]);
V3mM3 (R[1], V0, AX_3D[iw].V[1]);
V3NORMALIZE (AX_3D[iw].V[1], tmp[0]);
/* ensure the orthogonality numerically */
V3CROSS (AX_3D[iw].V[0], AX_3D[iw].V[1], AX_3D[iw].V[2]);
V3NORMALIZE (AX_3D[iw].V[2], tmp[0]);
V3CROSS (AX_3D[iw].V[1], AX_3D[iw].V[2], AX_3D[iw].V[0]);
if (n[iw].anchor >= 0)
{
V3mM3 (s, AX_3D[iw].V, tmp);
V3SUB (B->BALL[n[iw].anchor].x, tmp, AX_3D[iw].x);
}
else
{
V3mM3 (s, AX_3D[iw].V, tmp);
V3SUB (n[iw].hook, tmp, AX_3D[iw].x);
}
return;
} /* end rotate() */
/* 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() */
