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Improved from last revision of neighbor.cpp

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This commit is contained in:
Jiancheng Chen
2022-08-13 08:35:20 +08:00
parent 923976f154
commit 98593b4ad5
1 changed files with 21 additions and 21 deletions
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42
src/neighbor.cpp
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@ -2580,47 +2580,47 @@ void Neighbor::modify_params(int narg, char **arg)
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"every") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid every keyword: expected 1 every argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify every", error);
every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (every <= 0) error->all(FLERR, "Invalid every argument: {}", every);
if (every <= 0) error->all(FLERR, "Invalid neigh_modify every argument: {}", every);
iarg += 2;
} else if (strcmp(arg[iarg],"delay") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid delay keyword: expected 1 delay argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify delay", error);
delay = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (delay < 0) error->all(FLERR, "Invalid delay argument: {}", delay);
if (delay < 0) error->all(FLERR, "Invalid neigh_modify delay argument: {}", delay);
iarg += 2;
} else if (strcmp(arg[iarg],"check") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid check keyword: expected 1 check argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify check", error);
dist_check = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"once") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid once keyword: expected 1 once argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify once", error);
build_once = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"page") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid page keyword: expected 1 page argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify page", error);
old_pgsize = pgsize;
pgsize = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"one") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid one keyword: expected 1 one argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify one", error);
old_oneatom = oneatom;
oneatom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"binsize") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid binsize keyword: expected 1 binsize argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify binsize", error);
binsize_user = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (binsize_user <= 0.0) binsizeflag = 0;
else binsizeflag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"cluster") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid cluster keyword: expected 1 cluster argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify cluster", error);
cluster_check = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"include") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid include keyword: expected 1 include argument");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify include", error);
includegroup = group->find(arg[iarg+1]);
if (includegroup == -1)
if (includegroup < 0)
error->all(FLERR, "Invalid include keyword: group {} not found", arg[iarg+1]);
if (atom->firstgroupname == nullptr)
error->all(FLERR, "Invalid include keyword: atom_modify first command must be used");
@ -2628,10 +2628,10 @@ void Neighbor::modify_params(int narg, char **arg)
error->all(FLERR, "Neigh_modify include group != atom_modify first group: {}", atom->firstgroupname);
iarg += 2;
} else if (strcmp(arg[iarg],"exclude") == 0) {
if (iarg+2 > narg) error->all(FLERR, "Invalid exclude keyword: loss exclude arguments");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude", error);
if (strcmp(arg[iarg+1],"type") == 0) {
if (iarg+4 > narg) error->all(FLERR, "Invalid exclude type keyword: expected 2 type arguments");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude type", error);
if (nex_type == maxex_type) {
maxex_type += EXDELTA;
memory->grow(ex1_type,maxex_type,"neigh:ex1_type");
@ -2642,7 +2642,7 @@ void Neighbor::modify_params(int narg, char **arg)
nex_type++;
iarg += 4;
} else if (strcmp(arg[iarg+1],"group") == 0) {
if (iarg+4 > narg) error->all(FLERR, "Invalid exclude group keyword: expected 2 group arguments");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude group", error);
if (nex_group == maxex_group) {
maxex_group += EXDELTA;
memory->grow(ex1_group,maxex_group,"neigh:ex1_group");
@ -2658,7 +2658,7 @@ void Neighbor::modify_params(int narg, char **arg)
iarg += 4;
} else if (strcmp(arg[iarg+1],"molecule/inter") == 0 ||
strcmp(arg[iarg+1],"molecule/intra") == 0) {
if (iarg+3 > narg) error->all(FLERR, "Invalid exclude molecule keyword: expected 1 molecule argument");
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude molecule", error);
if (atom->molecule_flag == 0)
error->all(FLERR,"Neigh_modify exclude molecule "
"requires atom attribute molecule");
@ -2682,13 +2682,13 @@ void Neighbor::modify_params(int narg, char **arg)
} else if (strcmp(arg[iarg+1],"none") == 0) {
nex_type = nex_group = nex_mol = 0;
iarg += 2;
} else error->all(FLERR,"Invalid exclude keyword: {} argument doesn't exist", arg[iarg+1]);
} else error->all(FLERR,"Unknown neigh_modify exclude keyword: {}", arg[iarg+1]);
} else if (strcmp(arg[iarg],"collection/interval") == 0) {
if (style != Neighbor::MULTI)
error->all(FLERR,"Cannot use collection/interval command without multi setting");
if (iarg+2 > narg)
error->all(FLERR, "Invalid collection/interval keyword: number of custom collections isn't set");
utils::missing_cmd_args(FLERR, "neigh_modify collection/interval", error);
ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (ncollections < 1)
error->all(FLERR, "Invalid collection/interval keyword: illegal number of custom collections: {}", ncollections);
@ -2722,7 +2722,7 @@ void Neighbor::modify_params(int narg, char **arg)
error->all(FLERR,"Cannot use collection/type command without multi setting");
if (iarg+2 > narg)
error->all(FLERR, "Invalid collection/type keyword: number of custom collections isn't set");
utils::missing_cmd_args(FLERR, "neigh_modify collection/type", error);
ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (ncollections < 1)
error->all(FLERR, "Invalid collection/type keyword: illegal number of custom collections: {}", ncollections);
@ -2768,7 +2768,7 @@ void Neighbor::modify_params(int narg, char **arg)
}
iarg += 2 + ncollections;
} else error->all(FLERR,"Illegal neigh_modify command: {} keyword doesn't exist", arg[iarg]);
} else error->all(FLERR,"Unknown neigh_modify keyword: {}", arg[iarg]);
}
}
@ -2948,4 +2948,4 @@ double Neighbor::memory_usage()
if (neigh_improper) bytes += neigh_improper->memory_usage();
return bytes;
}
}