}
clear_rvec(com);
- mtot = 0;
- int j = 0;
+ mtot = 0;
+ int j = 0;
+ auto massT = md->massT;
+ auto cORF = md->cORF;
for (int i = 0; i < md->nr; i++)
{
- if (md->cORF[i] == 0)
+ if (cORF[i] == 0)
{
copy_rvec(xWholeMolecules[i], xtmp[j]);
- mref[j] = md->massT[i];
+ mref[j] = massT[i];
for (int d = 0; d < DIM; d++)
{
com[d] += mref[j] * xtmp[j][d];
const t_pbc* pbc,
real gmx_unused lambda,
real gmx_unused* dvdlambda,
- const t_mdatoms gmx_unused* md,
+ gmx::ArrayRef<const real> /*charge*/,
t_fcdata gmx_unused* fcd,
t_disresdata gmx_unused* disresdata,
t_oriresdata* oriresdata,