[gmx-developers] Trajectory writing

[Vedran Miletić]

Hi,

I observed something unusual in do_md_trajectory_writing() that seems to
be an issue for the use case we have.

There is an if (mdof_flags != 0) {} that also includes a call to
write_sto_conf_mtop() in its body; shouldn't we write output config
regardless of any of mdof flags? shouldn't the code instead of

if (mdof_flags != 0)
{
  if (bLastStep ...)
  {
    write_sto_conf_mtop()
  }
}

be

if (mdof_flags != 0)
{

}

if (bLastStep ...)
{
  write_sto_conf_mtop()
}

Regards,
Vedran
-- 
Vedran Miletić
vedran.miletic.net