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error out on non-existing groups and improve error messages

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This commit is contained in:
Axel Kohlmeyer
2025-03-26 04:45:13 -04:00
parent a9f2bdf326
commit c22716f5c0
2 changed files with 40 additions and 22 deletions
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39
src/displace_atoms.cpp
View File

@ -66,14 +66,16 @@ void DisplaceAtoms::command(int narg, char **arg)
error->all(FLERR,"Displace_atoms command before simulation box is defined" + utils::errorurl(33));
if (narg < 2) error->all(FLERR,"Illegal displace_atoms command");
if (modify->nfix_restart_peratom)
error->all(FLERR,"Cannot displace_atoms after "
"reading restart file with per-atom info");
error->all(FLERR,"Cannot displace_atoms after reading restart file with per-atom info");
if (comm->me == 0) utils::logmesg(lmp,"Displacing atoms ...\n");
// group and style
igroup = group->find(arg[0]);
if (igroup < 0)
error->all(FLERR, Error::ARGZERO, "Could not find display_atoms group {}", arg[0]);
groupbit = group->get_bitmask_by_id(FLERR, arg[0], "displace_atoms");
if (modify->check_rigid_group_overlap(groupbit))
@ -84,7 +86,7 @@ void DisplaceAtoms::command(int narg, char **arg)
else if (strcmp(arg[1],"ramp") == 0) style = RAMP;
else if (strcmp(arg[1],"random") == 0) style = RANDOM;
else if (strcmp(arg[1],"rotate") == 0) style = ROTATE;
else error->all(FLERR,"Illegal displace_atoms command");
else error->all(FLERR, 1, "Unknown displace_atoms keyword {}", arg[1]);
// set option defaults
@ -123,7 +125,7 @@ void DisplaceAtoms::command(int narg, char **arg)
if (strcmp(arg[2],"x") == 0) d_dim = 0;
else if (strcmp(arg[2],"y") == 0) d_dim = 1;
else if (strcmp(arg[2],"z") == 0) d_dim = 2;
else error->all(FLERR,"Illegal displace_atoms ramp command");
else error->all(FLERR, 2, "Unknown displace_atoms ramp keyword {}", arg[2]);
double d_lo,d_hi;
if (d_dim == 0) {
@ -141,7 +143,7 @@ void DisplaceAtoms::command(int narg, char **arg)
if (strcmp(arg[5],"x") == 0) coord_dim = 0;
else if (strcmp(arg[5],"y") == 0) coord_dim = 1;
else if (strcmp(arg[5],"z") == 0) coord_dim = 2;
else error->all(FLERR,"Illegal displace_atoms ramp command");
else error->all(FLERR, 5, "Unknown displace_atoms ramp keyword {}", arg[5]);
double coord_lo,coord_hi;
if (coord_dim == 0) {
@ -182,7 +184,7 @@ void DisplaceAtoms::command(int narg, char **arg)
double dy = yscale*utils::numeric(FLERR,arg[3],false,lmp);
double dz = zscale*utils::numeric(FLERR,arg[4],false,lmp);
int seed = utils::inumeric(FLERR,arg[5],false,lmp);
if (seed <= 0) error->all(FLERR,"Illegal displace_atoms random command");
if (seed <= 0) error->all(FLERR, 5, "Illegal displace_atoms random seed {}", arg[5]);
double **x = atom->x;
int *mask = atom->mask;
@ -226,11 +228,11 @@ void DisplaceAtoms::command(int narg, char **arg)
axis[2] = utils::numeric(FLERR,arg[7],false,lmp);
double theta = utils::numeric(FLERR,arg[8],false,lmp);
if (dim == 2 && (axis[0] != 0.0 || axis[1] != 0.0))
error->all(FLERR,"Invalid displace_atoms rotate axis for 2d");
error->all(FLERR, Error::NOLASTLINE, "Invalid displace_atoms rotate axis for 2d");
double len = sqrt(axis[0]*axis[0] + axis[1]*axis[1] + axis[2]*axis[2]);
if (len == 0.0)
error->all(FLERR,"Zero length rotation vector with displace_atoms");
error->all(FLERR, Error::NOLASTLINE, "Zero length rotation vector with displace_atoms");
runit[0] = axis[0]/len;
runit[1] = axis[1]/len;
runit[2] = axis[2]/len;
@ -384,7 +386,8 @@ void DisplaceAtoms::move(int idim, char *arg, double scale)
} else {
int ivar = input->variable->find(arg+2);
if (ivar < 0)
error->all(FLERR,"Variable name for displace_atoms does not exist");
error->all(FLERR, Error::NOLASTLINE,
"Variable {} for displace_atoms move does not exist", arg+2);
if (input->variable->equalstyle(ivar)) {
double delta = scale * input->variable->compute_equal(ivar);
@ -395,7 +398,8 @@ void DisplaceAtoms::move(int idim, char *arg, double scale)
input->variable->compute_atom(ivar,igroup,mvec,1,0);
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) x[i][idim] += scale*mvec[i];
} else error->all(FLERR,"Variable for displace_atoms is invalid style");
} else error->all(FLERR, Error::NOLASTLINE,
"Variable {} for displace_atoms is invalid style", arg+2);
}
}
@ -405,16 +409,23 @@ void DisplaceAtoms::move(int idim, char *arg, double scale)
void DisplaceAtoms::options(int narg, char **arg)
{
if (narg < 0) error->all(FLERR,"Illegal displace_atoms command");
if (narg < 0) utils::missing_cmd_args(FLERR, "displace_atoms", error);
// determine argument offset, if possible
int ioffset = 0;
if (lmp->input->arg) {
for (int i = 0; i < lmp->input->narg; ++i)
if (lmp->input->arg[i] == arg[0]) ioffset = i;
}
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal displace_atoms command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "displace_atoms units", error);
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all(FLERR,"Illegal displace_atoms command");
else error->all(FLERR, ioffset + iarg + 1, "Unknown displace_atoms units argument {}", arg[iarg+1]);
iarg += 2;
} else error->all(FLERR,"Illegal displace_atoms command");
} else error->all(FLERR, ioffset + iarg, "Unknown displace_atoms keyword {}", arg[iarg]);
}
}

23
src/fix_spring.cpp
View File

@ -40,7 +40,7 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
group2(nullptr)
{
if (narg < 9) error->all(FLERR,"Illegal fix spring command");
if (narg < 9) utils::missing_cmd_args(FLERR, "fix spring", error);
scalar_flag = 1;
vector_flag = 1;
@ -53,8 +53,9 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
respa_level_support = 1;
ilevel_respa = 0;
if (strcmp(arg[3],"tether") == 0) {
if (narg != 9) error->all(FLERR,"Illegal fix spring command");
if (strcmp(arg[3], "tether") == 0) {
if (narg != 9)
error->all(FLERR, Error::NOPOINTER, "Icorrect number of arguments for tether mode");
styleflag = TETHER;
k_spring = utils::numeric(FLERR,arg[4],false,lmp);
xflag = yflag = zflag = 1;
@ -65,17 +66,20 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[7],"NULL") == 0) zflag = 0;
else zc = utils::numeric(FLERR,arg[7],false,lmp);
r0 = utils::numeric(FLERR,arg[8],false,lmp);
if (r0 < 0) error->all(FLERR,"R0 < 0 for fix spring command");
if (r0 < 0) error->all(FLERR, 8, "R0 < 0 for fix spring command");
} else if (strcmp(arg[3],"couple") == 0) {
if (narg != 10) error->all(FLERR,"Illegal fix spring command");
if (narg != 10)
error->all(FLERR, Error::NOPOINTER, "Icorrect number of arguments for couple mode");
styleflag = COUPLE;
group2 = utils::strdup(arg[4]);
igroup2 = group->find(arg[4]);
igroup2 = group->find(group2);
if (igroup2 < 0)
error->all(FLERR, 4, "Could not find fix spring couple second group ID {}", group2);
if (igroup2 == igroup)
error->all(FLERR,"The two groups cannot be the same in fix spring couple");
group2bit = group->get_bitmask_by_id(FLERR, arg[4], "fix spring");
group2bit = group->get_bitmask_by_id(FLERR, group2, "fix spring");
k_spring = utils::numeric(FLERR,arg[5],false,lmp);
xflag = yflag = zflag = 1;
@ -88,7 +92,7 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
r0 = utils::numeric(FLERR,arg[9],false,lmp);
if (r0 < 0) error->all(FLERR,"R0 < 0 for fix spring command");
} else error->all(FLERR,"Illegal fix spring command");
} else error->all(FLERR, 3, "Unknown fix spring keyword {}", arg[3]);
ftotal[0] = ftotal[1] = ftotal[2] = ftotal[3] = 0.0;
}
@ -119,6 +123,9 @@ void FixSpring::init()
if (group2) {
igroup2 = group->find(group2);
if (igroup2 < 0)
error->all(FLERR, Error::NOLASTLINE, "Could not find fix spring couple second group ID {}",
group2);
group2bit = group->get_bitmask_by_id(FLERR, group2, "fix spring");
}