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Multiphase support

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This commit is contained in:
jtclemm
2023-11-14 12:33:51 -07:00
parent 73a3ae7602
commit f9b385061b
18 changed files with 430 additions and 337 deletions
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86
src/RHEO/fix_rheo.cpp
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@ -28,6 +28,7 @@
#include "domain.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "modify.h"
#include "update.h"
#include "utils.h"
@ -40,7 +41,7 @@ using namespace FixConst;
FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), compute_grad(nullptr), compute_kernel(nullptr), compute_surface(nullptr),
compute_interface(nullptr), compute_rhosum(nullptr), compute_vshift(nullptr)
compute_interface(nullptr), compute_rhosum(nullptr), compute_vshift(nullptr), rho0(nullptr), csq(nullptr)
{
time_integrate = 1;
@ -54,71 +55,81 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
interface_flag = 0;
surface_flag = 0;
rho0 = 1.0;
csq = 1.0;
int i;
int n = atom->ntypes;
memory->create(rho0, n + 1, "rheo:rho0");
memory->create(csq, n + 1, "rheo:csq");
for (i = 1; i <= n; i++) {
rho0[i] = 1.0;
csq[i] = 1.0;
}
if (igroup != 0)
error->all(FLERR,"fix rheo command requires group all");
error->all(FLERR, "fix rheo command requires group all");
if (atom->pressure_flag != 1)
error->all(FLERR,"fix rheo command requires atom_style with pressure");
error->all(FLERR, "fix rheo command requires atom_style with pressure");
if (atom->rho_flag != 1)
error->all(FLERR,"fix rheo command requires atom_style with density");
error->all(FLERR, "fix rheo command requires atom_style with density");
if (atom->viscosity_flag != 1)
error->all(FLERR,"fix rheo command requires atom_style with viscosity");
error->all(FLERR, "fix rheo command requires atom_style with viscosity");
if (atom->status_flag != 1)
error->all(FLERR,"fix rheo command requires atom_style with status");
error->all(FLERR, "fix rheo command requires atom_style with status");
if (narg < 5)
error->all(FLERR,"Insufficient arguments for fix rheo command");
error->all(FLERR, "Insufficient arguments for fix rheo command");
h = utils::numeric(FLERR,arg[3],false,lmp);
h = utils::numeric(FLERR, arg[3], false, lmp);
cut = h;
if (strcmp(arg[4],"quintic") == 0) {
if (strcmp(arg[4], "quintic") == 0) {
kernel_style = QUINTIC;
} else if (strcmp(arg[4],"RK0") == 0) {
} else if (strcmp(arg[4], "RK0") == 0) {
kernel_style = RK0;
} else if (strcmp(arg[4],"RK1") == 0) {
} else if (strcmp(arg[4], "RK1") == 0) {
kernel_style = RK1;
} else if (strcmp(arg[4],"RK2") == 0) {
} else if (strcmp(arg[4], "RK2") == 0) {
kernel_style = RK2;
} else error->all(FLERR,"Unknown kernel style {} in fix rheo", arg[4]);
zmin_kernel = utils::numeric(FLERR,arg[5],false,lmp);
} else error->all(FLERR, "Unknown kernel style {} in fix rheo", arg[4]);
zmin_kernel = utils::numeric(FLERR, arg[5], false, lmp);
int iarg = 6;
while (iarg < narg){
if (strcmp(arg[iarg],"shift") == 0) {
if (strcmp(arg[iarg], "shift") == 0) {
shift_flag = 1;
} else if (strcmp(arg[iarg],"thermal") == 0) {
} else if (strcmp(arg[iarg], "thermal") == 0) {
thermal_flag = 1;
} else if (strcmp(arg[iarg],"surface/detection") == 0) {
} else if (strcmp(arg[iarg], "surface/detection") == 0) {
surface_flag = 1;
if(iarg + 2 >= narg) error->all(FLERR,"Illegal surface/detection option in fix rheo");
if(iarg + 2 >= narg) error->all(FLERR, "Illegal surface/detection option in fix rheo");
if (strcmp(arg[iarg + 1], "coordination") == 0) {
surface_style = COORDINATION;
zmin_surface = utils::inumeric(FLERR,arg[iarg + 2],false,lmp);
zmin_splash = utils::inumeric(FLERR,arg[iarg + 3],false,lmp);
zmin_surface = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
zmin_splash = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
} else if (strcmp(arg[iarg + 1], "divergence") == 0) {
surface_style = DIVR;
divr_surface = utils::numeric(FLERR,arg[iarg + 2],false,lmp);
zmin_splash = utils::inumeric(FLERR,arg[iarg + 3],false,lmp);
divr_surface = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
zmin_splash = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
} else {
error->all(FLERR,"Illegal surface/detection option in fix rheo, {}", arg[iarg + 1]);
error->all(FLERR, "Illegal surface/detection option in fix rheo, {}", arg[iarg + 1]);
}
iarg += 3;
} else if (strcmp(arg[iarg],"interface/reconstruct") == 0) {
} else if (strcmp(arg[iarg], "interface/reconstruct") == 0) {
interface_flag = 1;
} else if (strcmp(arg[iarg],"rho/sum") == 0) {
} else if (strcmp(arg[iarg], "rho/sum") == 0) {
rhosum_flag = 1;
} else if (strcmp(arg[iarg],"density") == 0) {
if(iarg + 1 >= narg) error->all(FLERR,"Illegal rho0 option in fix rheo");
rho0 = utils::numeric(FLERR,arg[iarg + 1],false,lmp);
iarg += 1;
} else if (strcmp(arg[iarg],"sound/squared") == 0) {
if(iarg+1 >= narg) error->all(FLERR,"Illegal csq option in fix rheo");
csq = utils::numeric(FLERR,arg[iarg + 1],false,lmp);
iarg += 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++)
rho0[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
iarg += n;
} else if (strcmp(arg[iarg], "speed/sound") == 0) {
if (iarg + n >= narg) error->all(FLERR, "Illegal csq option in fix rheo");
for (i = 1; i <= n; i++) {
csq[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
csq[i] *= csq[i];
}
iarg += n;
} else {
error->all(FLERR, "Illegal fix rheo command: {}", arg[iarg]);
}
@ -136,6 +147,9 @@ FixRHEO::~FixRHEO()
if (compute_surface) modify->delete_compute("rheo_surface");
if (compute_rhosum) modify->delete_compute("rheo_rhosum");
if (compute_vshift) modify->delete_compute("rheo_vshift");
memory->destroy(csq);
memory->destroy(rho0);
}
@ -198,7 +212,7 @@ void FixRHEO::init()
dtf = 0.5 * update->dt * force->ftm2v;
if (modify->get_fix_by_style("^rheo$").size() > 1)
error->all(FLERR,"Can only specify one instance of fix rheo");
error->all(FLERR, "Can only specify one instance of fix rheo");
}
/* ---------------------------------------------------------------------- */