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generate atom tags for newly created atoms, if tags are enabled. triclinic support.

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This commit is contained in:
Axel Kohlmeyer
2021-11-24 15:33:32 -05:00
parent ea0ff1c8f7
commit f7d049ac2d
1 changed files with 11 additions and 3 deletions
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14
src/MC/fix_charge_regulation.cpp
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@ -75,7 +75,7 @@ FixChargeRegulation::FixChargeRegulation(LAMMPS *lmp, int narg, char **arg) :
size_vector = 8;
global_freq = 1;
extvector = 0;
restart_global = 1;
restart_global = 0;
time_depend = 1;
cr_nmax = 0;
overlap_flag = 0;
@ -985,9 +985,17 @@ int FixChargeRegulation::insert_particle(int ptype, double charge, double rd, do
modify->create_attribute(m);
}
atom->nghost = 0;
comm->borders();
atom->natoms++;
atom->nghost = 0;
if (atom->tag_enable) {
if (atom->tag_enable) {
atom->tag_extend();
if (atom->map_style != Atom::MAP_NONE) atom->map_init();
}
}
if (triclinic) domain->x2lamda(atom->nlocal);
comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
return m;
}