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Cleaning up fix rheo, initial sketch of kernel compute

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This commit is contained in:
jtclemm
2023-03-25 20:17:17 -06:00
parent d98435f435
commit 908c32788c
5 changed files with 948 additions and 49 deletions
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42
src/RHEO/fix_rheo.cpp
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@ -21,7 +21,6 @@
#include "compute_rheo_vshift.h"
#include "domain.h"
#include "error.h"
#include "fix_store_peratom.h"
#include "force.h"
#include "modify.h"
#include "update.h"
@ -34,10 +33,7 @@ using namespace FixConst;
FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), compute_grad(nullptr), compute_kernel(nullptr),
compute_interface(nullptr), compute_rhosum(nullptr), compute_vshift(nullptr),
fix_store_visc(nullptr), fix_store_pres(nullptr), fix_store_cond(nullptr),
fix_store_surf(nullptr), fix_store_fp(nullptr), surface(nullptr), conductivity(nullptr),
viscosity(nullptr), pressure(nullptr), f_pressure(nullptr)
compute_interface(nullptr), compute_rhosum(nullptr), compute_vshift(nullptr)
{
time_integrate = 1;
@ -112,12 +108,6 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
FixRHEO::~FixRHEO()
{
if (fix_store_visc) modify->delete_fix("rheo_store_visc");
if (fix_store_pres) modify->delete_fix("rheo_store_pres");
if (fix_store_surf) modify->delete_fix("rheo_store_surf");
if (fix_store_cond) modify->delete_fix("rheo_store_cond");
if (fix_store_fp) modify->delete_fix("rheo_store_fp");
if (compute_kernel) modify->delete_compute("rheo_kernel");
if (compute_grad) modify->delete_compute("rheo_grad");
if (compute_interface) modify->delete_compute("rheo_interface");
@ -133,46 +123,26 @@ FixRHEO::~FixRHEO()
void FixRHEO::post_constructor()
{
compute_kernel = dynamic_cast<ComputeRHEOKernel *>(modify->add_compute("rheo_kernel all rheo/kernel"));
fix_store_visc = dynamic_cast<FixStorePeratom *>(modify->add_fix("rheo_store_visc all STORE/PERATOM 0 1"))
fix_store_visc->disable = 1;
viscosity = fix_store_visc->vstore;
fix_store_pres = dynamic_cast<FixStorePeratom *>(modify->add_fix("rheo_store_pres all STORE/PERATOM 0 1"))
pressure = fix_store_pres->vstore;
fix_store_pres->disable = 1;
compute_kernel->fix_rheo = this;
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)
if (rhosum_flag) {
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->fix_rheo = this;
}
if (surface_flag) {
fix_store_surf = dynamic_cast<FixStorePeratom *>(modify->add_fix("rheo_store_surf all STORE/PERATOM 0 1"))
surface = fix_store_surf->vstore;
fix_store_surf->disable = 1;
}
if (thermal_flag) {
fix_store_cond = dynamic_cast<FixStorePeratom *>(modify->add_fix("rheo_store_cond all STORE/PERATOM 0 1"))
conductivity = fix_store_cond->vstore;
fix_store_cond->disable = 1;
}
if (interface_flag) {
compute_interface = dynamic_cast<ComputeRHEOInterface *>(modify->add_compute(fmt::format("rheo_interface all rheo/interface")));
fix_store_fp = dynamic_cast<FixStorePeratom *>(modify->add_fix("rheo_store_fp all STORE/PERATOM 0 3"))
f_pressure = fix_store_fp->astore;
fix_store_fp->disable = 1;
compute_interface->fix_rheo = this;
}
}