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Reorganizing optional subargs for fix rheo

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This commit is contained in:
jtclemm
2024-11-11 11:31:16 -07:00
parent bd9bcb3bf7
commit c0edafc0cf
4 changed files with 53 additions and 46 deletions
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63
src/RHEO/fix_rheo.cpp
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@ -52,9 +52,9 @@ static const char cite_rheo[] =
/* ---------------------------------------------------------------------- */
FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), rho0(nullptr), csq(nullptr), compute_grad(nullptr),
compute_kernel(nullptr), compute_interface(nullptr), compute_surface(nullptr),
compute_rhosum(nullptr), compute_vshift(nullptr)
Fix(lmp, narg, arg), rho0(nullptr), csq(nullptr), shift_type(nullptr),
compute_grad(nullptr), compute_kernel(nullptr), compute_interface(nullptr),
compute_surface(nullptr), compute_rhosum(nullptr), compute_vshift(nullptr)
{
time_integrate = 1;
@ -68,20 +68,18 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
shift_flag = 0;
interface_flag = 0;
surface_flag = 0;
oxidation_flag = 0;
self_mass_flag = 0;
coordination_flag = 0;
shift_multiphase_flag = 0;
rhosum_self_mass_flag = 0;
shift_cross_type_flag = 0;
int i;
int n = atom->ntypes;
memory->create(rho0, n + 1, "rheo:rho0");
memory->create(csq, n + 1, "rheo:csq");
memory->create(shift_type, n + 1, "rheo:shift_type");
for (i = 1; i <= n; i++) {
rho0[i] = 1.0;
csq[i] = 1.0;
shift_type[i] = 1;
}
if (igroup != 0) error->all(FLERR, "fix rheo command requires group all");
@ -115,19 +113,26 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg], "shift") == 0) {
shift_flag = 1;
} else if (strcmp(arg[iarg], "shift/multiphase/scale") == 0) {
if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift/multiphase/scale", error);
shift_multiphase_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);
iarg += 3;
} else if (strcmp(arg[iarg], "shift/type") == 0) {
if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift/type", error);
for (i = 1; i <= n; i++) {
shift_type[i] = utils::logical(FLERR, arg[iarg + i], false, lmp);
memory->create(shift_type, n + 1, "rheo:shift_type");
for (i = 1; i <= n; i++) shift_type[i] = 1;
while (iarg < narg) { // optional sub-arguments
if (strcmp(arg[iarg], "scale/cross/type") == 0) {
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);
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;
} else {
break;
}
iarg += 1;
}
iarg += n;
} else if (strcmp(arg[iarg], "thermal") == 0) {
thermal_flag = 1;
} else if (strcmp(arg[iarg], "surface/detection") == 0) {
@ -149,8 +154,14 @@ 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") == 0) {
self_mass_flag = 1;
while (iarg < narg) { // optional sub-arguments
if (strcmp(arg[iarg], "self/mass") == 0) {
rhosum_self_mass_flag = 1;
} else {
break;
}
iarg += 1;
}
} else if (strcmp(arg[iarg], "density") == 0) {
if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo density", error);
for (i = 1; i <= n; i++) rho0[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@ -168,12 +179,6 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
iarg += 1;
}
if ((!shift_flag) && shift_multiphase_flag)
error->all(FLERR, "Cannot use shift/multiphase/scale without shifting");
if (self_mass_flag && (!rhosum_flag))
error->all(FLERR, "Cannot use self/mass setting without rho/sum");
#if 0
if (lmp->citeme) lmp->citeme->add(cite_rheo);
#endif
@ -212,7 +217,7 @@ void FixRHEO::post_constructor()
if (rhosum_flag) {
compute_rhosum = dynamic_cast<ComputeRHEORhoSum *>(
modify->add_compute(fmt::format("rheo_rhosum all RHEO/RHO/SUM {}", self_mass_flag)));
modify->add_compute(fmt::format("rheo_rhosum all RHEO/RHO/SUM {}", rhosum_self_mass_flag)));
compute_rhosum->fix_rheo = this;
}