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made some changes on neighbor.cpp

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This commit is contained in:
Jiancheng Chen
2022-08-12 12:12:22 +08:00
parent af1c772157
commit 6d624b782d
1 changed files with 37 additions and 45 deletions
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82
src/neighbor.cpp
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@ -1164,7 +1164,6 @@ void Neighbor::morph_unique()
if (irq->cutoff != cutneighmax) {
irq->unique = 1;
} else {
irq->cut = 0;
irq->cutoff = 0.0;
@ -1808,7 +1807,6 @@ void Neighbor::print_pairwise_info()
out += " ";
if (lists[i]->bin_method == 0) out += "bin: none\n";
else out += fmt::format("bin: {}\n",binnames[lists[i]->bin_method-1]);
}
utils::logmesg(lmp,out);
}
@ -2582,60 +2580,58 @@ 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,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid every keyword: expected 1 every argument");
every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (every <= 0) error->all(FLERR,"Illegal neigh_modify command");
if (every <= 0) error->all(FLERR, "Invalid every argument: {}", every);
iarg += 2;
} else if (strcmp(arg[iarg],"delay") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid delay keyword: expected 1 delay argument");
delay = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (delay < 0) error->all(FLERR,"Illegal neigh_modify command");
if (delay < 0) error->all(FLERR, "Invalid delay argument: {}", delay);
iarg += 2;
} else if (strcmp(arg[iarg],"check") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid check keyword: expected 1 check argument");
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,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid once keyword: expected 1 once argument");
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,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid page keyword: expected 1 page argument");
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,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid one keyword: expected 1 one argument");
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,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid binsize keyword: expected 1 binsize argument");
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,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid cluster keyword: expected 1 cluster argument");
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,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid include keyword: expected 1 include argument");
includegroup = group->find(arg[iarg+1]);
if (includegroup < 0)
error->all(FLERR,"Invalid group ID in neigh_modify command");
if (includegroup && (atom->firstgroupname == nullptr ||
strcmp(arg[iarg+1],atom->firstgroupname) != 0))
error->all(FLERR,
"Neigh_modify include group != atom_modify first group");
if (includegroup == -1)
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");
if (strcmp(arg[iarg+1],atom->firstgroupname) != 0)
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,"Illegal neigh_modify command");
if (iarg+2 > narg) error->all(FLERR, "Invalid exclude keyword: loss exclude arguments");
if (strcmp(arg[iarg+1],"type") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal neigh_modify command");
if (iarg+4 > narg) error->all(FLERR, "Invalid exclude type keyword: expected 2 type arguments");
if (nex_type == maxex_type) {
maxex_type += EXDELTA;
memory->grow(ex1_type,maxex_type,"neigh:ex1_type");
@ -2645,9 +2641,8 @@ void Neighbor::modify_params(int narg, char **arg)
ex2_type[nex_type] = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
nex_type++;
iarg += 4;
} else if (strcmp(arg[iarg+1],"group") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal neigh_modify command");
if (iarg+4 > narg) error->all(FLERR, "Invalid exclude group keyword: expected 2 group arguments");
if (nex_group == maxex_group) {
maxex_group += EXDELTA;
memory->grow(ex1_group,maxex_group,"neigh:ex1_group");
@ -2655,14 +2650,15 @@ void Neighbor::modify_params(int narg, char **arg)
}
ex1_group[nex_group] = group->find(arg[iarg+2]);
ex2_group[nex_group] = group->find(arg[iarg+3]);
if (ex1_group[nex_group] == -1 || ex2_group[nex_group] == -1)
error->all(FLERR,"Invalid group ID in neigh_modify command");
if (ex1_group[nex_group] == -1)
error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+2]);
if (ex2_group[nex_group] == -1)
error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+3]);
nex_group++;
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,"Illegal neigh_modify command");
if (iarg+3 > narg) error->all(FLERR, "Invalid exclude molecule keyword: expected 1 molecule argument");
if (atom->molecule_flag == 0)
error->all(FLERR,"Neigh_modify exclude molecule "
"requires atom attribute molecule");
@ -2676,30 +2672,28 @@ void Neighbor::modify_params(int narg, char **arg)
}
ex_mol_group[nex_mol] = group->find(arg[iarg+2]);
if (ex_mol_group[nex_mol] == -1)
error->all(FLERR,"Invalid group ID in neigh_modify command");
error->all(FLERR, "Invalid exclude keyword:group {} not found", arg[iarg+2]);
if (strcmp(arg[iarg+1],"molecule/intra") == 0)
ex_mol_intra[nex_mol] = 1;
else
ex_mol_intra[nex_mol] = 0;
nex_mol++;
iarg += 3;
} else if (strcmp(arg[iarg+1],"none") == 0) {
nex_type = nex_group = nex_mol = 0;
iarg += 2;
} else error->all(FLERR,"Illegal neigh_modify command");
} else error->all(FLERR,"Invalid exclude keyword: {} argument doesn't exist", 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 command");
error->all(FLERR, "Invalid collection/interval keyword: number of custom collections isn't set");
ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (ncollections < 1)
error->all(FLERR,"Invalid collection/interval command");
if (iarg+1+ncollections > narg)
error->all(FLERR,"Invalid collection/interval command");
error->all(FLERR, "Invalid collection/interval keyword: illegal number of custom collections: {}", ncollections);
if (iarg+2+ncollections > narg)
error->all(FLERR, "Invalid collection/interval keyword: expected {} separate lists of types", ncollections);
int i;
@ -2728,12 +2722,12 @@ 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 command");
error->all(FLERR, "Invalid collection/type keyword: number of custom collections isn't set");
ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (ncollections < 1)
error->all(FLERR,"Invalid collection/interval command");
if (iarg+1+ncollections > narg)
error->all(FLERR,"Invalid collection/type command");
error->all(FLERR, "Invalid collection/type keyword: illegal number of custom collections: {}", ncollections);
if (iarg+2+ncollections > narg)
error->all(FLERR, "Invalid collection/type keyword: expected {} separate lists of types", ncollections);
int ntypes = atom->ntypes;
int nlo, nhi, i, k;
@ -2774,7 +2768,7 @@ void Neighbor::modify_params(int narg, char **arg)
}
iarg += 2 + ncollections;
} else error->all(FLERR,"Illegal neigh_modify command");
} else error->all(FLERR,"Illegal neigh_modify command: {} keyword doesn't exist", arg[iarg]);
}
}
@ -2818,7 +2812,6 @@ void Neighbor::exclusion_group_group_delete(int group1, int group2)
nex_group--;
}
/* ----------------------------------------------------------------------
return the value of exclude - used to check compatibility with GPU
------------------------------------------------------------------------- */
@ -2881,7 +2874,6 @@ void Neighbor::build_collection(int istart)
}
}
/* ----------------------------------------------------------------------
for neighbor list statistics in Finish class
------------------------------------------------------------------------- */
@ -2956,4 +2948,4 @@ double Neighbor::memory_usage()
if (neigh_improper) bytes += neigh_improper->memory_usage();
return bytes;
}
}