void calc_angles_dihs(t_params *ang, t_params *dih, rvec x[], gmx_bool bPBC,
matrix box)
{
int i, ai, aj, ak, al, t1, t2, t3;
rvec r_ij, r_kj, r_kl, m, n;
real sign, th, costh, ph;
t_pbc pbc;
if (bPBC)
{
set_pbc(&pbc, epbcXYZ, box);
}
if (debug)
{
pr_rvecs(debug, 0, "X2TOP", box, DIM);
}
for (i = 0; (i < ang->nr); i++)
{
ai = ang->param[i].AI;
aj = ang->param[i].AJ;
ak = ang->param[i].AK;
th = RAD2DEG*bond_angle(x[ai], x[aj], x[ak], bPBC ? &pbc : NULL,
r_ij, r_kj, &costh, &t1, &t2);
if (debug)
{
fprintf(debug, "X2TOP: ai=%3d aj=%3d ak=%3d r_ij=%8.3f r_kj=%8.3f th=%8.3f\n",
ai, aj, ak, norm(r_ij), norm(r_kj), th);
}
ang->param[i].C0 = th;
}
for (i = 0; (i < dih->nr); i++)
{
ai = dih->param[i].AI;
aj = dih->param[i].AJ;
ak = dih->param[i].AK;
al = dih->param[i].AL;
ph = RAD2DEG*dih_angle(x[ai], x[aj], x[ak], x[al], bPBC ? &pbc : NULL,
r_ij, r_kj, r_kl, m, n, &sign, &t1, &t2, &t3);
if (debug)
{
fprintf(debug, "X2TOP: ai=%3d aj=%3d ak=%3d al=%3d r_ij=%8.3f r_kj=%8.3f r_kl=%8.3f ph=%8.3f\n",
ai, aj, ak, al, norm(r_ij), norm(r_kj), norm(r_kl), ph);
}
dih->param[i].C0 = ph;
}
}
static void calc_angles(FILE *log,t_pbc *pbc,
int n3,atom_id index[],real ang[],rvec x_s[])
{
int i,ix,t1,t2;
rvec r_ij,r_kj;
real costh;
for(i=ix=0; (ix<n3); i++,ix+=3)
ang[i]=bond_angle(x_s[index[ix]],x_s[index[ix+1]],x_s[index[ix+2]],
pbc,r_ij,r_kj,&costh,&t1,&t2);
if (debug) {
fprintf(debug,"Angle[0]=%g, costh=%g, index0 = %d, %d, %d\n",
ang[0],costh,index[0],index[1],index[2]);
pr_rvec(debug,0,"rij",r_ij,DIM,TRUE);
pr_rvec(debug,0,"rkj",r_kj,DIM,TRUE);
}
}
