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lammps
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small programming style updates

This commit is contained in:
Axel Kohlmeyer 2022-09-13 06:31:49 -04:00
parent 7dd95db474
commit 197ce9187e
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 11 additions and 12 deletions
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23
src/LATTE/fix_latte.cpp
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@ -55,6 +55,8 @@ extern "C" {
FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 3) utils::missing_cmd_args(FLERR, "fix latte", error);
if (strcmp(update->unit_style,"metal") != 0)
error->all(FLERR,"Must use units metal with fix latte command");
@ -84,19 +86,19 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg)
utils::missing_cmd_args(FLERR, "fix latte coulomb", error);
coulomb = 1;
error->all(FLERR,"Fix latte does not yet support a "
"LAMMPS calculation of a Coulomb potential");
error->all(FLERR,"Fix latte does not yet support LAMMPS calculation of a Coulomb potential");
delete[] id_pe;
id_pe = utils::strdup(arg[iarg+1]);
c_pe = modify->get_compute_by_id(id_pe);
if (!c_pe) error->all(FLERR,"Could not find fix latte compute ID {}", id_pe);
if (c_pe->peatomflag == 0)
error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
if (c_pe->peatomflag == 0) error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
iarg += 2;
} else if (strcmp(arg[iarg],"exclude") == 0) {
if (iarg+2 > narg)
utils::missing_cmd_args(FLERR, "fix latte exclude", error);
exclude = 1;
delete[] id_exclude;
id_exclude = utils::strdup(arg[iarg+1]);
iarg += 2;
@ -147,8 +149,7 @@ void FixLatte::init()
if (atom->q_flag == 0 || force->pair == nullptr || force->kspace == nullptr)
error->all(FLERR,"Fix latte cannot compute Coulomb potential");
c_pe = modify->get_compute_by_id(id_pe);
if (!c_pe)
error->all(FLERR,"Fix latte could not find Coulomb compute ID {}",id_pe);
if (!c_pe) error->all(FLERR,"Fix latte could not find Coulomb compute ID {}",id_pe);
}
// must be fully periodic or fully non-periodic
@ -171,13 +172,11 @@ void FixLatte::init()
if (exclude) {
Fix *f_exclude = modify->get_fix_by_id(id_exclude);
if (!f_exclude)
error->all(FLERR,"Fix latte could not find exclude fix ID {}", id_exclude);
int exclude_group_index,dim;
exclusion_group_ptr = (int *) f_exclude->extract("exclusion_group",dim);
if (!f_exclude) error->all(FLERR,"Fix latte could not find exclude fix ID {}", id_exclude);
int dim;
exclusion_group_ptr = (int *) f_exclude->extract("exclusion_group", dim);
if (!exclusion_group_ptr || dim != 0)
error->all(FLERR,"Fix latte could not query exclude_group of fix ID {}",
id_exclude);
error->all(FLERR,"Fix latte could not query exclude_group of fix ID {}", id_exclude);
}
}