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improve error messages

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This commit is contained in:
Axel Kohlmeyer
2025-03-26 14:40:39 -04:00
committed by Francois-Xavier Coudert
parent 465171d58f
commit f5dbf30965
1 changed files with 16 additions and 9 deletions
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23
src/dump_xyz.cpp
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@ -16,6 +16,7 @@
#include "atom.h"
#include "error.h"
#include "input.h"
#include "label_map.h"
#include "memory.h"
#include "update.h"
@ -32,8 +33,8 @@ static constexpr int DELTA = 1048576;
DumpXYZ::DumpXYZ(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg),
typenames(nullptr)
{
if (narg != 5) error->all(FLERR,"Illegal dump xyz command");
if (binary || multiproc) error->all(FLERR,"Invalid dump xyz filename");
if (narg != 5) error->all(FLERR, Error::NOPOINTER, "Illegal dump {} command", style);
if (binary || multiproc) error->all(FLERR, 4, "Invalid dump {} filename", style);
size_one = 5;
@ -43,7 +44,6 @@ DumpXYZ::DumpXYZ(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg),
sortcol = 0;
delete[] format_default;
format_default = utils::strdup("%s %g %g %g");
ntypes = atom->ntypes;
@ -103,9 +103,16 @@ void DumpXYZ::init_style()
int DumpXYZ::modify_param(int narg, char **arg)
{
// determine argument offset, if possible
int ioffset = 0;
if (input->arg) {
for (int i = 0; i < input->narg; ++i)
if (input->arg[i] == arg[0]) ioffset = i;
}
if (strcmp(arg[0],"element") == 0) {
if (narg < ntypes+1)
error->all(FLERR, "Dump modify element names do not match atom types");
error->all(FLERR, ioffset, "Dump modify element names do not match number of atom types");
if (typenames) {
for (int i = 1; i <= ntypes; i++)
@ -124,7 +131,7 @@ int DumpXYZ::modify_param(int narg, char **arg)
}
if (strcmp(arg[0],"types") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
if (narg < 2) utils::missing_cmd_args(FLERR,"dump_modify types", error);
if (typenames) {
for (int i = 1; i <= ntypes; i++)
@ -138,8 +145,8 @@ int DumpXYZ::modify_param(int narg, char **arg)
return 2;
} else if (strcmp(arg[1],"labels") == 0) {
if (!atom->labelmapflag)
error->all(FLERR, "Label map must be defined when using 'types labels'");
} else error->all(FLERR, "Illegal option for dump_modify 'types' keyword");
error->all(FLERR, ioffset + 1, "Label map must be defined when using 'types labels'");
} else error->all(FLERR, ioffset + 1, "Unknown option {} for dump_modify 'types' keyword", arg[1]);
typenames = new char*[ntypes+1];
for (int itype = 1; itype <= ntypes; itype++) {
@ -157,7 +164,7 @@ int DumpXYZ::modify_param(int narg, char **arg)
void DumpXYZ::write_header(bigint n)
{
if (me == 0) {
if (!fp) error->one(FLERR, "Must not use 'run pre no' after creating a new dump");
if (!fp) error->one(FLERR, Error::NOLASTLINE, "Must not use 'run pre no' after creating a new dump");
auto header = fmt::format("{}\n Atoms. Timestep: {}", n, update->ntimestep);
if (time_flag) header += fmt::format(" Time: {:.6f}", compute_time());