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Adding multitype correction to rheo vshfit

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This commit is contained in:
jtclemm
2024-11-09 21:47:38 -07:00
parent a93a930f2f
commit 009a976ae2
4 changed files with 365 additions and 37 deletions
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44
src/RHEO/fix_rheo.cpp
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@ -70,15 +70,17 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
surface_flag = 0;
oxidation_flag = 0;
self_mass_flag = 0;
coordination_flag = 0;
shift_multiphase_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");
@ -112,6 +114,19 @@ 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);
}
iarg += n;
} else if (strcmp(arg[iarg], "thermal") == 0) {
thermal_flag = 1;
} else if (strcmp(arg[iarg], "surface/detection") == 0) {
@ -128,7 +143,6 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
} else {
error->all(FLERR, "Illegal surface/detection option in fix rheo, {}", arg[iarg + 1]);
}
iarg += 3;
} else if (strcmp(arg[iarg], "interface/reconstruct") == 0) {
interface_flag = 1;
@ -153,6 +167,9 @@ 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");
@ -174,6 +191,7 @@ FixRHEO::~FixRHEO()
memory->destroy(csq);
memory->destroy(rho0);
memory->destroy(shift_type);
}
/* ----------------------------------------------------------------------
@ -376,7 +394,6 @@ void FixRHEO::initial_integrate(int /*vflag*/)
// Shifting atoms
if (shift_flag) {
for (i = 0; i < nlocal; i++) {
if (status[i] & STATUS_NO_SHIFT) continue;
if (status[i] & PHASECHECK) continue;
@ -399,39 +416,34 @@ void FixRHEO::initial_integrate(int /*vflag*/)
void FixRHEO::pre_force(int /*vflag*/)
{
if (coordination_flag)
compute_kernel->compute_coordination();
compute_kernel->compute_coordination(); // Needed for rho sum
if (rhosum_flag)
compute_rhosum->compute_peratom();
if (rhosum_flag) compute_rhosum->compute_peratom();
compute_kernel->compute_peratom();
// Note on first setup, have no forces for pressure to reference
if (interface_flag)
if (interface_flag) {
// Note on first setup, have no forces for pressure to reference
compute_interface->compute_peratom();
}
// No need to forward v, rho, or T for compute_grad since already done
compute_grad->compute_peratom();
compute_grad->forward_gradients();
// Depends on NO_SHIFT status
if (shift_flag)
compute_vshift->compute_peratom();
if (shift_flag) compute_vshift->compute_peratom();
// Remove temporary options
int *mask = atom->mask;
int *status = atom->rheo_status;
int nall = atom->nlocal + atom->nghost;
for (int i = 0; i < nall; i++)
if (mask[i] & groupbit)
status[i] &= OPTIONSMASK;
if (mask[i] & groupbit) status[i] &= OPTIONSMASK;
// Calculate surfaces, update status
if (surface_flag) {
compute_surface->compute_peratom();
if (shift_flag)
compute_vshift->correct_surfaces();
if (shift_flag) compute_vshift->correct_surfaces();
}
}