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make use of new Error class APIs

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This commit is contained in:
Axel Kohlmeyer
2025-01-22 22:15:08 -05:00
parent 3012e02de1
commit cc36947449
5 changed files with 33 additions and 25 deletions
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40
src/KSPACE/msm.cpp
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@ -77,11 +77,12 @@ MSM::MSM(LAMMPS *lmp)
void MSM::settings(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style);
if (narg < 1)
utils::missing_cmd_args(FLERR, fmt::format("kspace_style {}", force->kspace_style), error);
accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp));
if (accuracy_relative > 1.0)
error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}",
error->all(FLERR, 1, "Invalid relative accuracy {:g} for kspace_style {}",
accuracy_relative, force->kspace_style);
}
@ -124,17 +125,17 @@ void MSM::init()
triclinic_check();
if (domain->dimension == 2)
error->all(FLERR,"Cannot (yet) use MSM with 2d simulation");
error->all(FLERR, Error::NOLASTLINE, "Cannot (yet) use MSM with 2d simulation");
if (comm->style != Comm::BRICK)
error->universe_all(FLERR,"MSM can only currently be used with comm_style brick");
if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
error->all(FLERR, Error::NOLASTLINE, "MSM can only currently be used with comm_style brick");
if (!atom->q_flag)
error->all(FLERR, Error::NOLASTLINE, "Kspace style requires atom attribute q");
if ((slabflag == 1) && (me == 0))
error->warning(FLERR,"Slab correction not needed for MSM");
error->warning(FLERR, "Slab correction not needed for MSM");
if ((order < 4) || (order > 10) || (order%2 != 0))
error->all(FLERR,"MSM order must be 4, 6, 8, or 10");
error->all(FLERR, Error::NOLASTLINE, "MSM order must be 4, 6, 8, or 10");
// compute two charge force
@ -148,7 +149,7 @@ void MSM::init()
int itmp;
auto p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
if (p_cutoff == nullptr)
error->all(FLERR,"KSpace style is incompatible with Pair style");
error->all(FLERR, Error::NOLASTLINE, "KSpace style is incompatible with Pair style");
cutoff = *p_cutoff;
// compute qsum & qsqsum and error if not charge-neutral
@ -218,7 +219,7 @@ double MSM::estimate_1d_error(double h, double prd)
cprime = 1.0/630.0;
error_scaling = 0.013520855;
} else {
error->all(FLERR,"MSM order must be 4, 6, 8, or 10");
error->all(FLERR, Error::NOLASTLINE, "MSM order must be 4, 6, 8, or 10");
}
// equation 4.1 from Hardy's thesis
@ -284,7 +285,8 @@ void MSM::setup()
// change_box may trigger MSM::setup() before MSM::init() was called
// error out and request full initialization.
if (!delxinv) error->all(FLERR, "MSM must be fully initialized for this operation");
if (!delxinv)
error->all(FLERR, Error::NOLASTLINE, "MSM must be fully initialized for this operation");
double *prd;
double a = cutoff;
@ -390,8 +392,8 @@ void MSM::compute(int eflag, int vflag)
if (scalar_pressure_flag && vflag_either) {
if (vflag_atom)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' to obtain "
"per-atom virial with kspace_style MSM");
error->all(FLERR, Error::NOLASTLINE, "Must use 'kspace_modify pressure/scalar no' to obtain "
"per-atom virial with kspace_style MSM");
// must switch on global energy computation if not already on
@ -942,7 +944,7 @@ void MSM::deallocate_levels()
void MSM::set_grid_global()
{
if (accuracy_relative <= 0.0)
error->all(FLERR,"KSpace accuracy must be > 0");
error->all(FLERR, Error::NOLASTLINE, "KSpace accuracy must be > 0");
double xprd = domain->xprd;
double yprd = domain->yprd;
@ -1092,7 +1094,7 @@ void MSM::set_grid_global()
levels = MAX(xlevels,ylevels);
levels = MAX(levels,zlevels);
if (levels > MAX_LEVELS) error->all(FLERR,"Too many MSM grid levels");
if (levels > MAX_LEVELS) error->all(FLERR, Error::NOLASTLINE, "Too many MSM grid levels");
// need at least 2 MSM levels for periodic systems
@ -1130,7 +1132,7 @@ void MSM::set_grid_global()
}
if (nx_msm[0] >= OFFSET || ny_msm[0] >= OFFSET || nz_msm[0] >= OFFSET)
error->all(FLERR,"MSM grid is too large");
error->all(FLERR, Error::NOLASTLINE, "MSM grid is too large");
// compute number of extra grid points needed for non-periodic boundary conditions
// need to always do this, so we can handle the case of switching from periodic
@ -1440,7 +1442,7 @@ void MSM::particle_map()
int flag = 0;
if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2]))
error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
error->one(FLERR, Error::NOLASTLINE, "Non-numeric box dimensions - simulation unstable");
for (int i = 0; i < nlocal; i++) {
@ -1463,7 +1465,9 @@ void MSM::particle_map()
nz+nlower < nzlo_out[0] || nz+nupper > nzhi_out[0]) flag = 1;
}
if (flag) error->one(FLERR,"Out of range atoms - cannot compute MSM{}", utils::errorurl(4));
if (flag)
error->one(FLERR, Error::NOLASTLINE, "Out of range atoms - cannot compute MSM{}",
utils::errorurl(4));
}
/* ----------------------------------------------------------------------

5
src/KSPACE/pppm.cpp
View File

@ -150,11 +150,12 @@ PPPM::PPPM(LAMMPS *lmp) : KSpace(lmp),
void PPPM::settings(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal kspace_style {} command", force->kspace_style);
if (narg < 1)
utils::missing_cmd_args(FLERR,fmt::format("kspace_style {}", force->kspace_style), error);
accuracy_relative = fabs(utils::numeric(FLERR,arg[0],false,lmp));
if (accuracy_relative > 1.0)
error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}",
error->all(FLERR, 1, "Invalid relative accuracy {:g} for kspace_style {}",
accuracy_relative, force->kspace_style);
}

8
src/OPENMP/msm_cg_omp.cpp
View File

@ -80,7 +80,7 @@ MSMCGOMP::~MSMCGOMP()
void MSMCGOMP::compute(int eflag, int vflag)
{
if (scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' "
error->all(FLERR, Error::NOLASTLINE, "Must use 'kspace_modify pressure/scalar no' "
"with kspace_style msm/cg/omp");
const double * const q = atom->q;
@ -330,7 +330,7 @@ void MSMCGOMP::particle_map()
int i;
if (!std::isfinite(boxlo[0]) || !std::isfinite(boxlo[1]) || !std::isfinite(boxlo[2]))
error->one(FLERR,"Non-numeric box dimensions - simulation unstable");
error->one(FLERR, Error::NOLASTLINE, "Non-numeric box dimensions - simulation unstable");
// XXX: O(N). is it worth to add OpenMP here?
for (int j = 0; j < num_charged; j++) {
@ -356,7 +356,9 @@ void MSMCGOMP::particle_map()
flag = 1;
}
if (flag) error->one(FLERR,"Out of range atoms - cannot compute MSM{}", utils::errorurl(4));
if (flag)
error->one(FLERR, Error::NOLASTLINE, "Out of range atoms - cannot compute MSM{}",
utils::errorurl(4));
}
/* ----------------------------------------------------------------------

2
src/OPENMP/msm_omp.cpp
View File

@ -49,7 +49,7 @@ MSMOMP::MSMOMP(LAMMPS *lmp) : MSM(lmp), ThrOMP(lmp, THR_KSPACE)
void MSMOMP::compute(int eflag, int vflag)
{
if (scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' "
error->all(FLERR, Error::NOLASTLINE, "Must use 'kspace_modify pressure/scalar no' "
"with kspace_style msm/omp");
MSM::compute(eflag,vflag);

3
src/utils.cpp
View File

@ -178,7 +178,8 @@ std::string utils::strfind(const std::string &text, const std::string &pattern)
void utils::missing_cmd_args(const std::string &file, int line, const std::string &cmd,
Error *error)
{
if (error) error->all(file, line, "Illegal {} command: missing argument(s)", cmd);
if (error)
error->all(file, line, Error::NOPOINTER, "Illegal {} command: missing argument(s)", cmd);
}
std::string utils::point_to_error(Input *input, int failed)