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change partial to random

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This commit is contained in:
Steve Plimpton
2022-05-17 11:02:42 -06:00
parent c0e5a03989
commit dbb3e75f24
3 changed files with 30 additions and 30 deletions
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32
src/delete_atoms.cpp
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@ -73,13 +73,13 @@ void DeleteAtoms::command(int narg, char **arg)
delete_region(narg, arg);
else if (strcmp(arg[0], "overlap") == 0)
delete_overlap(narg, arg);
else if (strcmp(arg[0], "partial") == 0)
delete_partial(narg, arg);
else if (strcmp(arg[0], "random") == 0)
delete_random(narg, arg);
// deprecated porosity option, now included in new partial option
else if (strcmp(arg[0], "porosity") == 0) {
error->all(FLERR,
"The delete_atoms 'porosity' keyword has been removed.\n"
"Please use: delete_atoms partial fraction frac exact group-ID region-ID seed\n");
"Please use: delete_atoms random fraction frac exact group-ID region-ID seed\n");
} else if (strcmp(arg[0], "variable") == 0)
delete_variable(narg, arg);
else
@ -422,38 +422,38 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
delete specified portion of atoms within group and/or region
------------------------------------------------------------------------- */
void DeleteAtoms::delete_partial(int narg, char **arg)
void DeleteAtoms::delete_random(int narg, char **arg)
{
if (narg < 7) utils::missing_cmd_args(FLERR, "delete_atoms partial", error);
if (narg < 7) utils::missing_cmd_args(FLERR, "delete_atoms random", error);
int partial_style = UNKNOWN;
int random_style = UNKNOWN;
bool exactflag = false;
bool errorflag = false;
bigint ncount = 0;
double fraction = 0.0;
if (strcmp(arg[1], "fraction") == 0) {
partial_style = FRACTION;
random_style = FRACTION;
fraction = utils::numeric(FLERR, arg[2], false, lmp);
exactflag = utils::logical(FLERR, arg[3], false, lmp);
if (fraction < 0.0 || fraction > 1.0)
error->all(FLERR, "Delete_atoms partial fraction has invalid value: {}", fraction);
error->all(FLERR, "Delete_atoms random fraction has invalid value: {}", fraction);
} else if (strcmp(arg[1], "count") == 0) {
partial_style = COUNT;
random_style = COUNT;
ncount = utils::bnumeric(FLERR, arg[2], false, lmp);
errorflag = utils::logical(FLERR, arg[3], false, lmp);
if (ncount < 0) error->all(FLERR, "Delete_atoms partial count has invalid value: {}", ncount);
if (ncount < 0) error->all(FLERR, "Delete_atoms random count has invalid value: {}", ncount);
exactflag = true;
} else {
error->all(FLERR, "Unknown delete_atoms partial style: {}", arg[1]);
error->all(FLERR, "Unknown delete_atoms random style: {}", arg[1]);
}
int igroup = group->find(arg[4]);
if (igroup == -1) error->all(FLERR, "Could not find delete_atoms partial group ID {}", arg[4]);
if (igroup == -1) error->all(FLERR, "Could not find delete_atoms random group ID {}", arg[4]);
auto region = domain->get_region_by_id(arg[5]);
if (!region && (strcmp(arg[5], "NULL") != 0))
error->all(FLERR, "Could not find delete_atoms partial region ID {}", arg[5]);
error->all(FLERR, "Could not find delete_atoms random region ID {}", arg[5]);
int seed = utils::inumeric(FLERR, arg[6], false, lmp);
options(narg - 7, &arg[7]);
@ -476,7 +476,7 @@ void DeleteAtoms::delete_partial(int narg, char **arg)
// delete approximate fraction of atoms in both group and region
if (partial_style == FRACTION && !exactflag) {
if (random_style == FRACTION && !exactflag) {
for (int i = 0; i < nlocal; i++) {
if (!(mask[i] & groupbit)) continue;
if (region && !region->match(x[i][0], x[i][1], x[i][2])) continue;
@ -504,9 +504,9 @@ void DeleteAtoms::delete_partial(int narg, char **arg)
bigint allcount;
MPI_Allreduce(&bcount, &allcount, 1, MPI_LMP_BIGINT, MPI_SUM, world);
if (partial_style == FRACTION) {
if (random_style == FRACTION) {
ncount = static_cast<bigint>(fraction * allcount);
} else if (partial_style == COUNT) {
} else if (random_style == COUNT) {
if (ncount > allcount) {
auto mesg = fmt::format("Delete_atoms count of {} exceeds number of eligible atoms {}",
ncount, allcount);