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change hyper command to use get_dump_by_id() instead of find_dump()

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This commit is contained in:
Axel Kohlmeyer
2022-08-11 01:52:27 -04:00
parent 208caacb89
commit 76123d3347
2 changed files with 8 additions and 17 deletions
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21
src/REPLICA/hyper.cpp
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@ -39,7 +39,7 @@ enum{NOHYPER,GLOBAL,LOCAL};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Hyper::Hyper(LAMMPS *lmp) : Command(lmp), dumplist(nullptr) {} Hyper::Hyper(LAMMPS *_lmp) : Command(_lmp) {}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
perform hyperdynamics simulation perform hyperdynamics simulation
@ -177,9 +177,7 @@ void Hyper::command(int narg, char **arg)
fix_event->store_state_quench(); fix_event->store_state_quench();
quench(1); quench(1);
if (dumpflag) if (dumpflag) for (auto idump : dumplist) idump->write();
for (int idump = 0; idump < ndump; idump++)
output->dump[dumplist[idump]]->write();
fix_event->store_event(); fix_event->store_event();
if (hyperenable) fix_hyper->build_bond_list(0); if (hyperenable) fix_hyper->build_bond_list(0);
fix_event->restore_state_quench(); fix_event->restore_state_quench();
@ -208,9 +206,7 @@ void Hyper::command(int narg, char **arg)
nevent++; nevent++;
nevent_atoms += ecount; nevent_atoms += ecount;
if (dumpflag) if (dumpflag) for (auto idump : dumplist) idump->write();
for (int idump = 0; idump < ndump; idump++)
output->dump[dumplist[idump]]->write();
fix_event->store_event(); fix_event->store_event();
if (hyperenable) fix_hyper->build_bond_list(ecount); if (hyperenable) fix_hyper->build_bond_list(ecount);
@ -345,7 +341,6 @@ void Hyper::command(int narg, char **arg)
delete [] id_fix; delete [] id_fix;
delete [] id_compute; delete [] id_compute;
memory->destroy(dumplist);
delete finish; delete finish;
modify->delete_fix("hyper_event"); modify->delete_fix("hyper_event");
@ -444,8 +439,6 @@ void Hyper::options(int narg, char **arg)
maxiter = 40; maxiter = 40;
maxeval = 50; maxeval = 50;
dumpflag = 0; dumpflag = 0;
ndump = 0;
dumplist = nullptr;
rebond = 0; rebond = 0;
int iarg = 0; int iarg = 0;
@ -462,11 +455,9 @@ void Hyper::options(int narg, char **arg)
} else if (strcmp(arg[iarg],"dump") == 0) { } else if (strcmp(arg[iarg],"dump") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command"); if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
dumpflag = 1; dumpflag = 1;
int idump = output->find_dump(arg[iarg+1]); auto idump = output->get_dump_by_id(arg[iarg+1]);
if (idump < 0) if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]);
error->all(FLERR,"Dump ID in hyper command does not exist"); dumplist.emplace_back(idump);
memory->grow(dumplist,ndump+1,"hyper:dumplist");
dumplist[ndump++] = idump;
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"rebond") == 0) { } else if (strcmp(arg[iarg],"rebond") == 0) {

4
src/REPLICA/hyper.h
View File

@ -35,8 +35,8 @@ class Hyper : public Command {
int t_event; int t_event;
double etol, ftol; double etol, ftol;
int maxiter, maxeval; int maxiter, maxeval;
int stepmode, dumpflag, ndump, rebond; int stepmode, dumpflag, rebond;
int *dumplist; std::vector<class Dump *> dumplist;
int neigh_every, neigh_delay, neigh_dist_check; int neigh_every, neigh_delay, neigh_dist_check;
int quench_reneighbor; int quench_reneighbor;