/* the normal, mass-weighted mean-squared displacement calcuation */
static real calc1_mw(t_corr *curr,int nx,atom_id index[],int nx0,rvec xc[],
rvec dcom,gmx_bool bTen,matrix mat,const output_env_t oenv)
{
int i;
real g,tm;
g=tm=0.0;
clear_mat(mat);
for(i=0; (i<nx); i++)
g += calc_one_mw(curr,index[i],nx0,xc,&tm,dcom,bTen,mat);
g/=tm;
if (bTen)
msmul(mat,1/tm,mat);
return g;
}
static real calc1_mol(t_corr *curr,int nx,atom_id index[],int nx0,rvec xc[],
rvec dcom,gmx_bool bTen,matrix mat, const output_env_t oenv)
{
int i;
real g,tm,gtot,tt;
tt = curr->time[in_data(curr,nx0)];
gtot = 0;
tm = 0;
clear_mat(mat);
for(i=0; (i<nx); i++) {
g = calc_one_mw(curr,i,nx0,xc,&tm,dcom,bTen,mat);
/* We don't need to normalize as the mass was set to 1 */
gtot += g;
if (tt >= curr->beginfit && (curr->endfit < 0 || tt <= curr->endfit))
gmx_stats_add_point(curr->lsq[nx0][i],tt,g,0,0);
}
msmul(mat,1.0/nx,mat);
return gtot/nx;
}
/* the normal, mass-weighted mean-squared displacement calcuation */
static real calc1_mw(t_corr *curr, int nx, int index[], int nx0, rvec xc[],
rvec dcom, gmx_bool bTen, matrix mat)
{
int i;
real g, tm;
g = tm = 0.0;
clear_mat(mat);
for (i = 0; (i < nx); i++)
{
g += calc_one_mw(curr, index[i], nx0, xc, &tm, dcom, bTen, mat);
}
g /= tm;
if (bTen)
{
msmul(mat, 1/tm, mat);
}
return g;
}
