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improve error messages in change_box,create_box,domain,input,lattice and neighbor.cpp

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This commit is contained in:
Jiancheng Chen
2022-08-18 11:22:36 +08:00
parent 180e0125ce
commit 9beb60c713
6 changed files with 69 additions and 64 deletions
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56
src/lattice.cpp
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@ -36,7 +36,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
// parse style arg
if (narg < 1) error->all(FLERR,"Illegal lattice command");
if (narg < 1) utils::missing_cmd_args(FLERR, "lattice", error);
if (strcmp(arg[0],"none") == 0) style = NONE;
else if (strcmp(arg[0],"sc") == 0) style = SC;
@ -48,10 +48,10 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
else if (strcmp(arg[0],"sq2") == 0) style = SQ2;
else if (strcmp(arg[0],"hex") == 0) style = HEX;
else if (strcmp(arg[0],"custom") == 0) style = CUSTOM;
else error->all(FLERR,"Illegal lattice command");
else error->all(FLERR,"Unknown lattice keyword: {}", arg[0]);
if (style == NONE) {
if (narg != 2) error->all(FLERR,"Illegal lattice command");
if (narg != 2) error->all(FLERR,"Illegal lattice command: expected 2 argument but found {}", narg);
// Domain creates a default lattice of style "none"
// before Force class is instantiated, just use atof() in that case
@ -61,7 +61,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
else
xlattice = ylattice = zlattice = atof(arg[1]);
if (xlattice <= 0.0) error->all(FLERR,"Illegal lattice command");
if (xlattice <= 0.0) error->all(FLERR, "Invalid lattice none argument: {}", arg[1]);
return;
}
@ -81,9 +81,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
// scale = conversion factor between lattice and box units
if (narg < 2) error->all(FLERR,"Illegal lattice command");
if (narg < 2) utils::missing_cmd_args(FLERR, "lattice", error);
scale = utils::numeric(FLERR,arg[1],false,lmp);
if (scale <= 0.0) error->all(FLERR,"Illegal lattice command");
if (scale <= 0.0) error->all(FLERR, "Invalid lattice {} argument: {}", arg[0], arg[1]);
// set basis atoms for each style
// x,y,z = fractional coords within unit cell
@ -148,23 +148,25 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
int iarg = 2;
while (iarg < narg) {
if (strcmp(arg[iarg],"origin") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice origin", error);
origin[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
origin[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
origin[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
if (origin[0] < 0.0 || origin[0] >= 1.0 ||
origin[1] < 0.0 || origin[1] >= 1.0 ||
origin[2] < 0.0 || origin[2] >= 1.0)
error->all(FLERR,"Illegal lattice command");
if (origin[0] < 0.0 || origin[0] >= 1.0)
error->all(FLERR, "Invalid lattice origin argument: {}", origin[0]);
if (origin[1] < 0.0 || origin[1] >= 1.0)
error->all(FLERR, "Invalid lattice origin argument: {}", origin[1]);
if (origin[2] < 0.0 || origin[2] >= 1.0)
error->all(FLERR, "Invalid lattice origin argument: {}", origin[2]);
iarg += 4;
} else if (strcmp(arg[iarg],"orient") == 0) {
if (iarg+5 > narg) error->all(FLERR,"Illegal lattice command");
if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "lattice orient", error);
int dim = -1;
if (strcmp(arg[iarg+1],"x") == 0) dim = 0;
else if (strcmp(arg[iarg+1],"y") == 0) dim = 1;
else if (strcmp(arg[iarg+1],"z") == 0) dim = 2;
else error->all(FLERR,"Illegal lattice command");
else error->all(FLERR,"Unknown lattice orient argument: {}", arg[iarg+1]);
int *orient = nullptr;
if (dim == 0) orient = orientx;
else if (dim == 1) orient = orienty;
@ -175,7 +177,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
iarg += 5;
} else if (strcmp(arg[iarg],"spacing") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice spacing", error);
spaceflag = 1;
xlattice = utils::numeric(FLERR,arg[iarg+1],false,lmp);
ylattice = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@ -183,46 +185,50 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
iarg += 4;
} else if (strcmp(arg[iarg],"a1") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a1", error);
if (style != CUSTOM)
error->all(FLERR,
"Invalid option in lattice command for non-custom style");
"Invalid a1 in lattice command for non-custom style");
a1[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
a1[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
a1[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
iarg += 4;
} else if (strcmp(arg[iarg],"a2") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a2", error);
if (style != CUSTOM)
error->all(FLERR,
"Invalid option in lattice command for non-custom style");
"Invalid a2 option in lattice command for non-custom style");
a2[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
a2[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
a2[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
iarg += 4;
} else if (strcmp(arg[iarg],"a3") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a3", error);
if (style != CUSTOM)
error->all(FLERR,
"Invalid option in lattice command for non-custom style");
"Invalid a3 option in lattice command for non-custom style");
a3[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
a3[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
a3[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
iarg += 4;
} else if (strcmp(arg[iarg],"basis") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice basis", error);
if (style != CUSTOM)
error->all(FLERR,
"Invalid option in lattice command for non-custom style");
"Invalid basis option in lattice command for non-custom style");
double x = utils::numeric(FLERR,arg[iarg+1],false,lmp);
double y = utils::numeric(FLERR,arg[iarg+2],false,lmp);
double z = utils::numeric(FLERR,arg[iarg+3],false,lmp);
if (x < 0.0 || x >= 1.0 || y < 0.0 || y >= 1.0 || z < 0.0 || z >= 1.0)
error->all(FLERR,"Illegal lattice command");
if (x < 0.0 || x >= 1.0)
error->all(FLERR, "Invalid lattice basis argument: {}", x);
if (y < 0.0 || y >= 1.0)
error->all(FLERR, "Invalid lattice basis argument: {}", y);
if (z < 0.0 || z >= 1.0)
error->all(FLERR, "Invalid lattice basis argument: {}", z);
add_basis(x,y,z);
iarg += 4;
} else error->all(FLERR,"Illegal lattice command");
} else error->all(FLERR,"Unknown lattice keyword: {}", arg[iarg]);
}
// check settings for errors