void p3dp_print_atom_quartet_info
(int iw, int l, int k, int j, int i, int lrank, int krank, int jrank, int irank)
{
double dxkj[4], dxij[4], angle, normal[4], dxlk[4], dxjk[4], dihedral;
double sl[3], sk[3], sj[3], si[3];
p3dp_s(sl, l, lrank);
p3dp_s(sk, k, krank);
p3dp_s(sj, j, jrank);
p3dp_s(si, i, irank);
angle = p3dp_atom_triplet_s(sk, sj, si, dxkj, dxij);
print_atom_pair_info_s(iw, i, j, irank, jrank, si, sj);
if (IS_MANAGER)
printf ("bond angle = %g degrees.\n", RADIAN_TO_DEGREE(angle));
print_atom_pair_info_s(iw, k, j, krank, jrank, sk, sj);
V3CROSS (dxkj, dxij, normal);
normal[3] = V3LENGTH2 (normal);
angle = p3dp_atom_triplet_s(sl, sk, sj, dxlk, dxjk);
if (IS_MANAGER)
printf ("bond angle = %g degrees.\n", RADIAN_TO_DEGREE(angle));
print_atom_pair_info_s(iw, l, k, lrank, krank, sl, sk);
/* right-handed helix gives positive dihedral angle */
if ( (normal[3]>0) && (dxlk[3]>0) )
dihedral = acos( V3DOT(normal,dxlk)/sqrt(normal[3])/sqrt(dxlk[3]) ) -
PI / 2;
else dihedral = 0;
if (IS_MANAGER)
printf ("dihedral angle = %g degrees.\n", RADIAN_TO_DEGREE(dihedral));
return;
}
/* use pointer device to rotate (via magic sphere) */
bool pointer_rotate (int iw, int to_x, int to_y)
{
double a[3], b[3], c[3], R[3][3];
mgs ( n[iw].lx - AX_size[iw].width/2.,
n[iw].ly - AX_size[iw].height/2., n[iw].mgs_radius, a );
mgs ( to_x - AX_size[iw].width/2.,
to_y - AX_size[iw].height/2., n[iw].mgs_radius, b );
V3CROSS (a, b, c);
if (V3LENGTH2(c) < MIN_RADIAN*MIN_RADIAN) return (FALSE);
M3geodesic (b, a, R);
rotate (iw, R);
n[iw].lx = to_x;
n[iw].ly = to_y;
return (TRUE);
} /* end pointer_rotate() */
void print_atom_quartet_info (int iw, int l, int k, int j, int i)
{
double dxkj[4], dxij[4], angle, normal[4], dxlk[4], dxjk[4], dihedral;
angle = atom_triplet (k, j, i, dxkj, dxij);
print_atom_pair_info (iw, i, j);
printf ("bond angle = %g degrees.\n", RADIAN_TO_DEGREE(angle));
print_atom_pair_info (iw, k, j);
V3CROSS (dxkj, dxij, normal);
normal[3] = V3LENGTH2 (normal);
angle = atom_triplet (l, k, j, dxlk, dxjk);
printf ("bond angle = %g degrees.\n", RADIAN_TO_DEGREE(angle));
print_atom_pair_info (iw, l, k);
/* right-handed helix gives positive dihedral angle */
if ( (normal[3]>0) && (dxlk[3]>0) )
dihedral = acos( V3DOT(normal,dxlk)/sqrt(normal[3])/sqrt(dxlk[3]) ) -
PI / 2;
else dihedral = 0;
printf ("dihedral angle = %g degrees.\n", RADIAN_TO_DEGREE(dihedral));
return;
} /* end print_atom_quartet_info() */
