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Many minor tweaks, adding self/mass + oxide noshift

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This commit is contained in:
jtclemm
2024-05-14 14:47:11 -06:00
parent da7459c805
commit 343f8afbf6
9 changed files with 100 additions and 26 deletions
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8
src/RHEO/fix_rheo.cpp
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@ -60,6 +60,7 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
interface_flag = 0;
surface_flag = 0;
oxidation_flag = 0;
self_mass_flag = 0;
int i;
int n = atom->ntypes;
@ -124,6 +125,8 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
interface_flag = 1;
} else if (strcmp(arg[iarg], "rho/sum") == 0) {
rhosum_flag = 1;
} else if (strcmp(arg[iarg], "self/mass")) {
self_mass_flag = 1;
} else if (strcmp(arg[iarg], "density") == 0) {
if (iarg + n >= narg) error->all(FLERR, "Illegal rho0 option in fix rheo");
for (i = 1; i <= n; i++)
@ -142,6 +145,9 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
iarg += 1;
}
if (self_mass_flag && !rhosum_flag)
error->all(FLERR, "Cannot use self/mass setting without rho/sum");
if (lmp->citeme) lmp->citeme->add(cite_rheo);
}
@ -178,7 +184,7 @@ void FixRHEO::post_constructor()
if (rhosum_flag) {
compute_rhosum = dynamic_cast<ComputeRHEORhoSum *>(modify->add_compute(
"rheo_rhosum all RHEO/RHO/SUM"));
fmt::format("rheo_rhosum all RHEO/RHO/SUM {}", self_mass_flag)));
compute_rhosum->fix_rheo = this;
}