in order to get a difference approximation to a time derivative I need to have my compute called at one step before the thermo output step (as well as the output step). I thought that adding this in the ::compute function:
int next_compute = output->next_thermo + output->thermo_every -1;
and this in the constructor
timeflag = 1; // stores list of timesteps to compute
would do the trick but then I looked at Verlet.cpp and it looks like computes are only called at thermo output times.
So, is it possible to call a compute at steps other than the thermo output steps?