t_dih* dd;
gmx_rmpbc_t gpbc = nullptr;
- gpbc = gmx_rmpbc_init(xr->idef, xr->ePBC, xr->natoms);
+ gpbc = gmx_rmpbc_init(xr->idef, xr->pbcType, xr->natoms);
gmx_rmpbc(gpbc, xr->natoms, xr->box, xr->x);
gmx_rmpbc_done(gpbc);
t_topology* top;
real t;
- top = read_top(topfile, &xr->ePBC);
+ top = read_top(topfile, &xr->pbcType);
/*get_dih2(xr,top->idef.functype,&(top->idef.bondeds),&(top->atoms));*/
get_dih(xr, &(top->atoms));