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Documenting new multi-type shifting options

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This commit is contained in:
jtclemm
2024-11-11 15:50:01 -07:00
parent 8521ff0587
commit 9e0047ff06
2 changed files with 58 additions and 17 deletions
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14
src/RHEO/fix_rheo.cpp
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@ -75,7 +75,7 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
rhosum_self_mass_flag = 0;
shift_cross_type_flag = 0;
int i;
int i, nlo, nhi;
int n = atom->ntypes;
memory->create(rho0, n + 1, "rheo:rho0");
memory->create(csq, n + 1, "rheo:csq");
@ -122,14 +122,14 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift scale/cross/type", error);
shift_cross_type_flag = 1;
shift_scale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
shift_wmin = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
shift_cmin = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
shift_cmin = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
shift_wmin = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 3;
} else if (strcmp(arg[iarg], "exclude/type") == 0) {
if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift exclude/type", error);
for (i = 1; i <= n; i++)
shift_type[i] = utils::logical(FLERR, arg[iarg + i], false, lmp);
iarg += n;
if (iarg + 1 >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift exclude/type", error);
utils::bounds(FLERR, arg[iarg + 1], 1, n, nlo, nhi, error);
for (i = nlo; i <= nhi; i++) shift_type[i] = 0;
iarg += 1;
} else {
break;
}