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This commit is contained in:
Axel Kohlmeyer
2022-09-12 18:33:27 -04:00
parent 170e657bde
commit abfdb5bca3
1 changed files with 7 additions and 7 deletions
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14
src/LATTE/fix_latte.cpp
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@ -72,7 +72,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
thermo_energy = thermo_virial = 1;
// process optional args
coulomb = 0;
id_pe = nullptr;
exclude = 0;
@ -147,7 +147,7 @@ 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)
if (!c_pe)
error->all(FLERR,"Fix latte could not find Coulomb compute ID {}",id_pe);
}
@ -171,12 +171,12 @@ void FixLatte::init()
if (exclude) {
Fix *f_exclude = modify->get_fix_by_id(id_exclude);
if (!f_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 (!exclusion_group_ptr || dim != 0)
error->all(FLERR,"Fix latte could not query exclude_group of fix ID {}",
if (!exclusion_group_ptr || dim != 0)
error->all(FLERR,"Fix latte could not query exclude_group of fix ID {}",
id_exclude);
}
}
@ -308,7 +308,7 @@ void FixLatte::post_force(int vflag)
newsystem = 0;
natoms_last = atom->natoms;
// sum LATTE forces to LAMMPS forces
// e.g. LAMMPS may compute Coulombics at some point
@ -362,7 +362,7 @@ void FixLatte::latte_wrapper_exclude()
int *mask = atom->mask;
int nlocal = atom->nlocal;
// nlatte = number of non-excluded atoms to pass to LATTE
int nlatte = 0;