ICODE-ADC/lammps
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improve and modernize error messages

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This commit is contained in:
Axel Kohlmeyer
2025-02-14 15:23:16 -05:00
parent d83121878e
commit 7f82dcd835
5 changed files with 20 additions and 16 deletions
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8
src/compute_pe.cpp
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@ -35,8 +35,8 @@ using namespace LAMMPS_NS;
ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
{
if (narg < 3) error->all(FLERR, "Illegal compute pe command");
if (igroup) error->all(FLERR, "Compute pe must use group all");
if (narg < 3) utils::missing_cmd_args(FLERR, "compute pe", error);
if (igroup) error->all(FLERR, 1, "Compute pe must use group all");
scalar_flag = 1;
extscalar = 1;
@ -70,7 +70,7 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg
else if (strcmp(arg[iarg], "fix") == 0)
fixflag = 1;
else
error->all(FLERR, "Illegal compute pe command");
error->all(FLERR, iarg, "Unknown compute pe keyword {}", arg[iarg]);
iarg++;
}
}
@ -85,7 +85,7 @@ double ComputePE::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all(FLERR, "Energy was not tallied on needed timestep");
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep");
double one = 0.0;
if (pairflag && force->pair) one += force->pair->eng_vdwl + force->pair->eng_coul;