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Adding vshift + pressure, various fixes

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This commit is contained in:
jtclemm
2023-02-26 21:13:32 -07:00
parent ecf43524d4
commit 6e65d13ad3
10 changed files with 669 additions and 44 deletions
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45
src/RHEO/fix_rheo.cpp
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@ -132,7 +132,7 @@ FixRHEO::~FixRHEO()
void FixRHEO::post_constructor()
{
compute_kernel = dynamic_cast<ComputeRHEOKernel *>(modify->add_compute(fmt::format("rheo_kernel all rheo/kernel {} {} {}", kernel_style, zmin_kernel, h)));
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;
@ -142,16 +142,18 @@ void FixRHEO::post_constructor()
fix_store_pres->disable = 1;
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(fmt::format(cmd, h)));
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(fmt::format("rheo_rhosum all rheo/rho/sum {} {}", h, zmin_rhosum)));
compute_rhosum = dynamic_cast<ComputeRHEORhoSum *>(modify->add_compute("rheo_rhosum all rheo/rho/sum"));
if (shift_flag)
compute_vshift = dynamic_cast<ComputeRHEOVShift *>(modify->add_compute(fmt::format("rheo_vshift all rheo/vshift {}", h)));
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"))
@ -166,7 +168,7 @@ void FixRHEO::post_constructor()
}
if (interface_flag) {
compute_interface = dynamic_cast<ComputeRHEOInterface *>(modify->add_compute(fmt::format("rheo_interface all rheo/interface {}", h)));
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;
@ -212,7 +214,7 @@ void FixRHEO::setup_pre_force(int /*vflag*/)
void FixRHEO::setup()
{
// Confirm all accessory fixes are defined, may not cover group all
// Confirm all accessory fixes are defined
// Note: these fixes set this flag in setup_pre_force()
if (!viscosity_fix_defined)
error->all(FLERR, "Missing fix rheo/viscosity");
@ -231,6 +233,33 @@ void FixRHEO::setup()
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)
auto visc_fixes = modify->get_fix_by_style("rheo/viscosity");
auto therm_fixes = modify->get_fix_by_style("rheo/thermal");
int *mask = atom->mask;
int v_coverage_flag = 1;
int t_coverage_flag = 1;
int covered;
for (int i = 0; i < atom->nlocal; i++) {
covered = 0;
for (auto fix in visc_fixes)
if (mask[i] & fix->groupbit) covered = 1;
if (!covered) v_coverage_flag = 0;
if (thermal_flag) {
covered = 0;
for (auto fix in therm_fixes)
if (mask[i] & fix->groupbit) covered = 1;
if (!covered) v_coverage_flag = 0;
}
}
if (!v_coverage_flag)
error->one(FLERR, "Fix rheo/viscosity does not fully cover all atoms");
if (!t_coverage_flag)
error->one(FLERR, "Fix rheo/thermal does not fully cover all atoms");
}
/* ---------------------------------------------------------------------- */