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use new API, join loops, modernize

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This commit is contained in:
Axel Kohlmeyer
2021-10-31 16:26:52 -04:00
parent 4395530756
commit 4f0f791417
7 changed files with 77 additions and 100 deletions
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36
src/update.cpp
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@ -488,41 +488,29 @@ void Update::reset_timestep(bigint newstep)
output->reset_timestep(ntimestep);
for (int i = 0; i < modify->nfix; i++) {
if (modify->fix[i]->time_depend)
error->all(FLERR,
"Cannot reset timestep with a time-dependent fix defined");
}
for (const auto &ifix : modify->get_fix_list())
if (ifix->time_depend)
error->all(FLERR, "Cannot reset timestep with time-dependent fix {} defined",ifix->style);
// reset eflag/vflag global so no commands will think eng/virial are current
eflag_global = vflag_global = -1;
// reset invoked flags of computes,
// so no commands will think they are current between runs
for (int i = 0; i < modify->ncompute; i++) {
modify->compute[i]->invoked_scalar = -1;
modify->compute[i]->invoked_vector = -1;
modify->compute[i]->invoked_array = -1;
modify->compute[i]->invoked_peratom = -1;
modify->compute[i]->invoked_local = -1;
}
// reset invoked flags of computes, so no commands will think they are current between runs
// clear timestep list of computes that store future invocation times
for (int i = 0; i < modify->ncompute; i++)
if (modify->compute[i]->timeflag) modify->compute[i]->clearstep();
for (const auto &icompute : modify->get_compute_list()) {
icompute->invoked_scalar = -1;
icompute->invoked_vector = -1;
icompute->invoked_array = -1;
icompute->invoked_peratom = -1;
icompute->invoked_local = -1;
if (icompute->timeflag) icompute->clearstep();
}
// Neighbor Bin/Stencil/Pair classes store timestamps that need to be cleared
neighbor->reset_timestep(ntimestep);
// NOTE: 7Jun12, adding rerun command, don't think this is required
//for (int i = 0; i < domain->nregion; i++)
// if (domain->regions[i]->dynamic_check())
// error->all(FLERR,"Cannot reset timestep with a dynamic region defined");
}
/* ----------------------------------------------------------------------