diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp index 50f075760f..c1e7dda2bb 100644 --- a/src/compute_rdf.cpp +++ b/src/compute_rdf.cpp @@ -52,7 +52,7 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) : extarray = 0; 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 // 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 (iarg+2 > narg) utils::missing_cmd_args(FLERR,"compute rdf cutoff", error); 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); if (cutoff_user <= 0.0) cutflag = 0; else cutflag = 1; 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 - if (nargpair == 0) npairs = 1; - else { - if (nargpair % 2) error->all(FLERR,"Illegal compute rdf command"); + if (nargpair == 0) { + npairs = 1; + } else { + if (nargpair % 2) error->all(FLERR, 4, "Must provide atom types in pairs for compute rdf command"); npairs = nargpair/2; } @@ -174,7 +175,7 @@ void ComputeRDF::init() const double skin = neighbor->skin; 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) { mycutneigh = cutoff_user + skin; @@ -184,8 +185,8 @@ void ComputeRDF::init() else cutghost = comm->cutghostuser; if (mycutneigh > cutghost) - error->all(FLERR,"Compute rdf cutoff plus skin {} exceeds ghost atom range {} - " - "use comm_modify cutoff command to increase it", mycutneigh, cutghost); + error->all(FLERR, Error::NOLASTLINE, "Compute rdf cutoff plus skin {} exceeds ghost atom " + "range {} - use comm_modify cutoff command to increase it", mycutneigh, cutghost); delr = cutoff_user / nbin; } delr = force->pair->cutforce / nbin; @@ -215,7 +216,8 @@ void ComputeRDF::init() auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); if (cutflag) { 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); } }