void f_calc_vir(int i0, int i1, rvec x[], rvec f[], tensor vir,
t_graph *g, matrix box)
{
int start, end;
if (g && (g->nnodes > 0))
{
/* Calculate virial for bonded forces only when they belong to
* this node.
*/
start = std::max(i0, g->at_start);
end = std::min(i1, g->at_end);
lo_fcv(start, end, x[0], f[0], vir, g->ishift[0], box[0], TRICLINIC(box));
/* If not all atoms are bonded, calculate their virial contribution
* anyway, without shifting back their coordinates.
* Note the nifty pointer arithmetic...
*/
if (start > i0)
{
calc_vir(start-i0, x + i0, f + i0, vir, FALSE, box);
}
if (end < i1)
{
calc_vir(i1-end, x + end, f + end, vir, FALSE, box);
}
}
else
{
calc_vir(i1-i0, x + i0, f + i0, vir, FALSE, box);
}
}
void f_calc_vir(FILE *log,int i0,int i1,rvec x[],rvec f[],tensor vir,
t_graph *g,matrix box)
{
int start,end;
if (g && (g->nnodes > 0)) {
/* Calculate virial for bonded forces only when they belong to
* this node.
*/
start = max(i0,g->start);
end = min(i1,g->end+1);
#ifdef SAFE
lo_fcv2(start,end,x,f,vir,g->ishift,box,TRICLINIC(box));
#else
lo_fcv(start,end,0,x[0],f[0],vir,g->ishift[0],box[0],TRICLINIC(box));
#endif
/* If not all atoms are bonded, calculate their virial contribution
* anyway, without shifting back their coordinates.
* Note the nifty pointer arithmetic...
*/
if (start > i0)
calc_vir(log,start-i0,x + i0,f + i0,vir,FALSE,box);
if (end < i1)
calc_vir(log,i1-end,x + end,f + end,vir,FALSE,box);
}
else
calc_vir(log,i1-i0,x + i0,f + i0,vir,FALSE,box);
}