ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

modernize error messages

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-03-06 13:15:24 -05:00
parent 916ab55a31
commit 46393cc930
1 changed files with 12 additions and 10 deletions
Download Patch File Download Diff File Expand all files Collapse all files

22
src/compute_rdf.cpp
View File

@ -52,7 +52,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
extarray = 0; extarray = 0;
nbin = utils::inumeric(FLERR,arg[3],false,lmp); nbin = utils::inumeric(FLERR,arg[3],false,lmp);
if (nbin < 1) error->all(FLERR,"Illegal compute rdf command"); if (nbin < 1) error->all(FLERR, 3, "Number of bins for compute rdf must be > 0");
// optional args // optional args
// nargpair = # of pairwise args, starting at iarg = 4 // nargpair = # of pairwise args, starting at iarg = 4
@ -69,19 +69,20 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg],"cutoff") == 0) { if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"compute rdf cutoff", error); if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"compute rdf cutoff", error);
if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD)) if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
error->all(FLERR, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'"); error->all(FLERR, iarg, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'");
cutoff_user = utils::numeric(FLERR,arg[iarg+1],false,lmp); cutoff_user = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (cutoff_user <= 0.0) cutflag = 0; if (cutoff_user <= 0.0) cutflag = 0;
else cutflag = 1; else cutflag = 1;
iarg += 2; iarg += 2;
} else error->all(FLERR,"Unknown compute rdf keyword {}", arg[iarg]); } else error->all(FLERR, iarg, "Unknown compute rdf keyword {}", arg[iarg]);
} }
// pairwise args // pairwise args
if (nargpair == 0) npairs = 1; if (nargpair == 0) {
else { npairs = 1;
if (nargpair % 2) error->all(FLERR,"Illegal compute rdf command"); } else {
if (nargpair % 2) error->all(FLERR, 4, "Must provide atom types in pairs for compute rdf command");
npairs = nargpair/2; npairs = nargpair/2;
} }
@ -174,7 +175,7 @@ void ComputeRDF::init()
const double skin = neighbor->skin; const double skin = neighbor->skin;
if (!force->pair && !cutflag) if (!force->pair && !cutflag)
error->all(FLERR,"Compute rdf requires a pair style or an explicit cutoff"); error->all(FLERR, Error::NOLASTLINE, "Compute rdf requires a pair style or an explicit cutoff");
if (cutflag) { if (cutflag) {
mycutneigh = cutoff_user + skin; mycutneigh = cutoff_user + skin;
@ -184,8 +185,8 @@ void ComputeRDF::init()
else cutghost = comm->cutghostuser; else cutghost = comm->cutghostuser;
if (mycutneigh > cutghost) if (mycutneigh > cutghost)
error->all(FLERR,"Compute rdf cutoff plus skin {} exceeds ghost atom range {} - " error->all(FLERR, Error::NOLASTLINE, "Compute rdf cutoff plus skin {} exceeds ghost atom "
"use comm_modify cutoff command to increase it", mycutneigh, cutghost); "range {} - use comm_modify cutoff command to increase it", mycutneigh, cutghost);
delr = cutoff_user / nbin; delr = cutoff_user / nbin;
} delr = force->pair->cutforce / nbin; } delr = force->pair->cutforce / nbin;
@ -215,7 +216,8 @@ void ComputeRDF::init()
auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
if (cutflag) { if (cutflag) {
if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD)) if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
error->all(FLERR, "Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'"); error->all(FLERR, Error::NOLASTLINE,
"Compute rdf with custom cutoff requires neighbor style 'bin' or 'nsq'");
req->set_cutoff(mycutneigh); req->set_cutoff(mycutneigh);
} }
} }