static int gen_vsites_6ring(t_atoms *at, int *vsite_type[], t_params plist[],
int nrfound, int *ats, real bond_cc, real bond_ch,
- real xcom, real ycom, gmx_bool bDoZ)
+ real xcom, gmx_bool bDoZ)
{
/* these MUST correspond to the atnms array in do_vsite_aromatics! */
enum {
int nrfound, int *ats, t_vsitetop *vsitetop, int nvsitetop)
{
real bond_cc, bond_ch;
- real xcom, ycom, mtot;
+ real xcom, mtot;
int i;
/* these MUST correspond to the atnms array in do_vsite_aromatics! */
enum {
x[atHZ] = x[atCZ]+bond_ch;
y[atHZ] = 0;
- xcom = ycom = mtot = 0;
+ xcom = mtot = 0;
for (i = 0; i < atNR; i++)
{
xcom += x[i]*at->atom[ats[i]].m;
- ycom += y[i]*at->atom[ats[i]].m;
mtot += at->atom[ats[i]].m;
}
xcom /= mtot;
- ycom /= mtot;
- return gen_vsites_6ring(at, vsite_type, plist, nrfound, ats, bond_cc, bond_ch, xcom, ycom, TRUE);
+ return gen_vsites_6ring(at, vsite_type, plist, nrfound, ats, bond_cc, bond_ch, xcom, TRUE);
}
static void calc_vsite3_param(real xd, real yd, real xi, real yi, real xj, real yj,
int nvsite, i, i0, j, atM, tpM;
real dCGCE, dCEOH, dCGM, tmp1, a, b;
real bond_cc, bond_ch, bond_co, bond_oh, angle_coh;
- real xcom, ycom, mtot;
+ real xcom, mtot;
real vmass, vdist, mM;
rvec r1;
char name[10];
xi[atOH] = xi[atCZ]+bond_co;
yi[atOH] = 0;
- xcom = ycom = mtot = 0;
+ xcom = mtot = 0;
for (i = 0; i < atOH; i++)
{
xcom += xi[i]*at->atom[ats[i]].m;
- ycom += yi[i]*at->atom[ats[i]].m;
mtot += at->atom[ats[i]].m;
}
xcom /= mtot;
- ycom /= mtot;
/* first do 6 ring as default,
except CZ (we'll do that different) and HZ (we don't have that): */
- nvsite = gen_vsites_6ring(at, vsite_type, plist, nrfound, ats, bond_cc, bond_ch, xcom, ycom, FALSE);
+ nvsite = gen_vsites_6ring(at, vsite_type, plist, nrfound, ats, bond_cc, bond_ch, xcom, FALSE);
/* then construct CZ from the 2nd triangle */
/* vsite3 construction: r_d = r_i + a r_ij + b r_ik */