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improve argument parsing and error messages

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This commit is contained in:
Axel Kohlmeyer
2022-11-27 16:27:49 -05:00
parent 816736afd1
commit b5238b9353
1 changed files with 45 additions and 32 deletions
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77
src/REPLICA/neb.cpp
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@ -108,9 +108,9 @@ NEB::~NEB()
void NEB::command(int narg, char **arg)
{
if (domain->box_exist == 0)
error->all(FLERR,"NEB command before simulation box is defined");
error->universe_all(FLERR,"NEB command before simulation box is defined");
if (narg < 6) error->universe_all(FLERR,"Illegal NEB command");
if (narg < 6) error->universe_all(FLERR,"Illegal NEB command: missing argument(s)");
etol = utils::numeric(FLERR,arg[0],false,lmp);
ftol = utils::numeric(FLERR,arg[1],false,lmp);
@ -120,11 +120,14 @@ void NEB::command(int narg, char **arg)
// error checks
if (etol < 0.0) error->all(FLERR,"Illegal NEB command");
if (ftol < 0.0) error->all(FLERR,"Illegal NEB command");
if (nevery <= 0) error->universe_all(FLERR,"Illegal NEB command");
if (n1steps % nevery || n2steps % nevery)
error->universe_all(FLERR,"Illegal NEB command");
if (etol < 0.0) error->universe_all(FLERR, fmt::format("Illegal NEB energy tolerance: {}", etol));
if (ftol < 0.0) error->universe_all(FLERR, fmt::format("Illegal NEB force tolerance: {}", ftol));
if (nevery <= 0)
error->universe_all(FLERR,fmt::format("Illegal NEB command every parameter: {}", nevery));
if (n1steps % nevery)
error->all(FLERR, fmt::format("NEB N1 value {} incompatible with every {}", n1steps, nevery));
if (n2steps % nevery)
error->all(FLERR, fmt::format("NEB N2 value {} incompatible with every {}", n2steps, nevery));
// replica info
@ -136,26 +139,38 @@ void NEB::command(int narg, char **arg)
// error checks
if (nreplica == 1) error->all(FLERR,"Cannot use NEB with a single replica");
if (nreplica == 1) error->universe_all(FLERR,"Cannot use NEB with a single replica");
if (atom->map_style == Atom::MAP_NONE)
error->all(FLERR,"Cannot use NEB unless atom map exists");
error->universe_all(FLERR,"Cannot use NEB without an atom map");
// process file-style setting to setup initial configs for all replicas
if (strcmp(arg[5],"final") == 0) {
if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEB command");
inpfile = arg[6];
readfile(inpfile,0);
} else if (strcmp(arg[5],"each") == 0) {
if (narg != 7 && narg !=8) error->universe_all(FLERR,"Illegal NEB command");
inpfile = arg[6];
readfile(inpfile,1);
} else if (strcmp(arg[5],"none") == 0) {
if (narg != 6 && narg !=7) error->universe_all(FLERR,"Illegal NEB command");
} else error->universe_all(FLERR,"Illegal NEB command");
int iarg = 5;
int filecmd = 0;
verbose=false;
if (strcmp(arg[narg-1],"verbose") == 0) verbose=true;
while (iarg < narg) {
if (strcmp(arg[iarg],"final") == 0) {
if (iarg + 2 > narg) error->universe_all(FLERR,"Illegal NEB command: missing arguments");
inpfile = arg[iarg+1];
readfile(inpfile,0);
filecmd = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"each") == 0) {
if (iarg + 2 > narg) error->universe_all(FLERR,"Illegal NEB command: missing arguments");
inpfile = arg[iarg+1];
readfile(inpfile,1);
filecmd = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"none") == 0) {
filecmd = 1;
++iarg;
} else if (strcmp(arg[iarg],"verbose") == 0) {
verbose=true;
++iarg;
} else error->universe_all(FLERR,fmt::format("Unknown NEB command keyword: {}", arg[iarg]));
}
if (!filecmd) error->universe_all(FLERR, "NEB is missing 'final', 'each', or 'none' keyword");
// run the NEB calculation
run();
@ -176,7 +191,7 @@ void NEB::run()
auto fixes = modify->get_fix_by_style("^neb$");
if (fixes.size() != 1)
error->all(FLERR,"NEB requires use of exactly one fix neb instance");
error->universe_all(FLERR,"NEB requires use of exactly one fix neb instance");
fneb = dynamic_cast<FixNEB *>(fixes[0]);
if (verbose) numall =7;
@ -194,7 +209,7 @@ void NEB::run()
lmp->init();
if (update->minimize->searchflag)
error->all(FLERR,"NEB requires damped dynamics minimizer");
error->universe_all(FLERR,"NEB requires a damped dynamics minimizer");
// setup regular NEB minimization
FILE *uscreen = universe->uscreen;
@ -207,8 +222,7 @@ void NEB::run()
update->endstep = update->laststep = update->firststep + n1steps;
update->nsteps = n1steps;
update->max_eval = n1steps;
if (update->laststep < 0)
error->all(FLERR,"Too many timesteps for NEB");
if (update->laststep < 0) error->universe_all(FLERR,"Too many timesteps for NEB");
update->minimize->setup();
@ -292,8 +306,7 @@ void NEB::run()
update->endstep = update->laststep = update->firststep + n2steps;
update->nsteps = n2steps;
update->max_eval = n2steps;
if (update->laststep < 0)
error->all(FLERR,"Too many timesteps");
if (update->laststep < 0) error->universe_all(FLERR,"Too many timesteps");
update->minimize->init();
fneb->rclimber = top;
@ -420,7 +433,7 @@ void NEB::readfile(char *file, int flag)
}
MPI_Bcast(&nlines,1,MPI_INT,0,world);
if (nlines < 0)
error->all(FLERR,"Incorrectly formatted NEB file");
error->universe_all(FLERR,"Incorrectly formatted NEB file");
}
auto buffer = new char[CHUNK*MAXLINE];
@ -542,11 +555,11 @@ void NEB::open(char *file)
if (platform::has_compress_extension(file)) {
compressed = 1;
fp = platform::compressed_read(file);
if (!fp) error->one(FLERR,"Cannot open compressed file");
if (!fp) error->one(FLERR,"Cannot open compressed file {}: {}", file, utils::getsyserror());
} else fp = fopen(file,"r");
if (fp == nullptr)
error->one(FLERR,"Cannot open file {}: {}",file,utils::getsyserror());
error->one(FLERR,"Cannot open file {}: {}", file, utils::getsyserror());
}
/* ----------------------------------------------------------------------