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Initial surface compute

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This commit is contained in:
jtclemm
2023-04-19 17:15:00 -06:00
parent 5980fdf9fd
commit d85ce6a392
9 changed files with 714 additions and 25 deletions
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54
src/RHEO/fix_rheo.cpp
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@ -88,12 +88,24 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
thermal_flag = 1;
} 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 (strcmp(arg[iarg + 1], "coordination")) {
surface_style = COORDINATION;
zmin_surface = utils::inumeric(FLERR,arg[iarg + 2],false,lmp);
} else if (strcmp(arg[iarg + 1], "divergence")) {
surface_style = DIVR;
divr_surface = utils::numeric(FLERR,arg[iarg + 2],false,lmp);
} else {
error->all(FLERR,"Illegal surface/detection option in fix rheo, {}", arg[iarg + 1]);
}
iarg += 2;
} else if (strcmp(arg[iarg],"interface/reconstruction") == 0) {
interface_flag = 1;
} else if (strcmp(arg[iarg],"rhosum") == 0) {
rhosum_flag = 1;
if(iarg + 1 >= narg) error->all(FLERR,"Illegal rhosum option in fix rheo");
zmin_rhosum = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
rhosum_zmin = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
iarg += 1;
} else if (strcmp(arg[iarg],"rho0") == 0) {
if(iarg + 1 >= narg) error->all(FLERR,"Illegal rho0 option in fix rheo");
@ -117,6 +129,7 @@ FixRHEO::~FixRHEO()
if (compute_kernel) modify->delete_compute("rheo_kernel");
if (compute_grad) modify->delete_compute("rheo_grad");
if (compute_interface) modify->delete_compute("rheo_interface");
if (compute_surface) modify->delete_compute("compute_surface");
if (compute_rhosum) modify->delete_compute("rheo_rhosum");
if (compute_vshift) modify->delete_compute("rheo_vshift");
}
@ -128,28 +141,33 @@ FixRHEO::~FixRHEO()
void FixRHEO::post_constructor()
{
compute_kernel = dynamic_cast<ComputeRHEOKernel *>(modify->add_compute("rheo_kernel all rheo/kernel"));
compute_kernel = dynamic_cast<ComputeRHEOKernel *>(modify->add_compute("rheo_kernel all RHEO/KERNEL"));
compute_kernel->fix_rheo = this;
std::string cmd = "rheo_grad all rheo/grad velocity rho viscosity";
std::string cmd = "rheo_grad all RHEO/GRAD velocity rho viscosity";
if (thermal_flag) cmd += "temperature";
compute_grad = dynamic_cast<ComputeRHEOGrad *>(modify->add_compute(cmd));
compute_grad->fix_rheo = this;
if (rhosum_flag) {
compute_rhosum = dynamic_cast<ComputeRHEORhoSum *>(modify->add_compute("rheo_rhosum all rheo/rho/sum"));
compute_rhosum = dynamic_cast<ComputeRHEORhoSum *>(modify->add_compute("rheo_rhosum all RHEO/RHO/SUM"));
compute_rhosum->fix_rheo = this;
}
if (shift_flag) {
compute_vshift = dynamic_cast<ComputeRHEOVShift *>(modify->add_compute("rheo_vshift all rheo/vshift"));
compute_vshift = dynamic_cast<ComputeRHEOVShift *>(modify->add_compute("rheo_vshift all RHEO/VSHIFT"));
compute_vshift->fix_rheo = this;
}
if (interface_flag) {
compute_interface = dynamic_cast<ComputeRHEOInterface *>(modify->add_compute(fmt::format("rheo_interface all rheo/interface")));
compute_interface = dynamic_cast<ComputeRHEOInterface *>(modify->add_compute(fmt::format("rheo_interface all RHEO/INTERFACE")));
compute_interface->fix_rheo = this;
}
if (surface_flag) {
compute_surface = dynamic_cast<ComputeRHEOSurface *>(modify->add_compute(fmt::format("rheo_surface all RHEO/SURFACE")));
compute_surface->fix_rheo = this;
}
}
/* ---------------------------------------------------------------------- */
@ -180,10 +198,11 @@ void FixRHEO::setup_pre_force(int /*vflag*/)
{
// Check to confirm accessory fixes do not preceed FixRHEO
// Note: these fixes set this flag in setup_pre_force()
if (viscosity_fix_defined || pressure_fix_defined || thermal_fix_defined || surface_fix_defined)
if (viscosity_fix_defined || pressure_fix_defined || thermal_fix_defined)
error->all(FLERR, "Fix RHEO must be defined before all other RHEO fixes");
pre_force(0);
// Calculate surfaces
if (surface_flag) compute_surface->compute_peratom();
}
/* ---------------------------------------------------------------------- */
@ -201,14 +220,10 @@ void FixRHEO::setup()
if(!thermal_fix_defined && thermal_flag)
error->all(FLERR, "Missing fix rheo/thermal");
if(!surface_fix_defined && surface_flag)
error->all(FLERR, "Missing fix rheo/surface");
// Reset to zero for next run
thermal_fix_defined = 0;
viscosity_fix_defined = 0;
pressure_fix_defined = 0;
surface_fix_defined = 0;
// Check fixes cover all atoms (doesnt ensure user covers atoms created midrun)
// (pressure is currently required to be group all)
@ -259,7 +274,8 @@ void FixRHEO::initial_integrate(int /*vflag*/)
double **gradr = compute_grad->gradr;
double **gradv = compute_grad->gradv;
double **vshift = compute_vshift->vshift;
double **vshift;
if (shift_flag) compute_vshift->vshift;
int *type = atom->type;
int *mask = atom->mask;
@ -287,8 +303,11 @@ void FixRHEO::initial_integrate(int /*vflag*/)
// Update gradients and interpolate solid properties
compute_grad->forward_fields(); // also forwards v and rho for chi
compute_interface->store_forces(); // Need to save, wiped in exchange
compute_interface->compute_peratom();
if (interface_flag) {
// Need to save, wiped in exchange
compute_interface->store_forces();
compute_interface->compute_peratom();
}
compute_grad->compute_peratom();
// Position half-step
@ -350,7 +369,7 @@ void FixRHEO::pre_force(int /*vflag*/)
compute_grad->forward_fields(); // also forwards v and rho for chi
compute_kernel->compute_peratom();
compute_interface->compute_peratom();
if (interface_flag) compute_interface->compute_peratom();
compute_grad->compute_peratom();
compute_grad->forward_gradients();
@ -369,6 +388,9 @@ void FixRHEO::pre_force(int /*vflag*/)
status[i] &= ~STATUS_SHIFT;
}
}
// Calculate surfaces, update status
if (surface_flag) compute_surface->compute_peratom();
}
/* ---------------------------------------------------------------------- */