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Starting pair style, various clean ups

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This commit is contained in:
jtclemm
2023-02-21 19:41:52 -07:00
parent c715552f7e
commit 99e7673e8e
6 changed files with 126 additions and 115 deletions
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23
src/RHEO/fix_rheo.cpp
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@ -66,7 +66,7 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
if (narg < 5)
error->all(FLERR,"Insufficient arguments for fix rheo command");
cut = utils::numeric(FLERR,arg[3],false,lmp);
h = utils::numeric(FLERR,arg[3],false,lmp);
if (strcmp(arg[4],"Quintic") == 0) {
kernel_style = QUINTIC;
} else if (strcmp(arg[4],"CRK0") == 0) {
@ -125,11 +125,14 @@ FixRHEO::~FixRHEO()
if (compute_vshift) modify->delete_compute("rheo_vshift");
}
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Create necessary internal computes
------------------------------------------------------------------------- */
void FixRHEO::post_constructor()
{
compute_kernel = dynamic_cast<ComputeRHEOKernel *>(modify->add_compute(fmt::format("rheo_kernel all rheo/kernel {} {} {}", kernel_style, zmin_kernel, cut)));
compute_kernel = dynamic_cast<ComputeRHEOKernel *>(modify->add_compute(fmt::format("rheo_kernel all rheo/kernel {} {} {}", kernel_style, zmin_kernel, h)));
fix_store_visc = dynamic_cast<FixStorePeratom *>(modify->add_fix("rheo_store_visc all STORE/PERATOM 0 1"))
fix_store_visc->disable = 1;
@ -141,14 +144,14 @@ void FixRHEO::post_constructor()
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, cut)));
compute_grad = dynamic_cast<ComputeRHEOGrad *>(modify->add_compute(fmt::format(cmd, h)));
compute_grad->fix_rheo = this;
if (rhosum_flag)
compute_rhosum = dynamic_cast<ComputeRHEORhoSum *>(modify->add_compute(fmt::format("rheo_rhosum all rheo/rho/sum {} {}", cut, zmin_rhosum)));
compute_rhosum = dynamic_cast<ComputeRHEORhoSum *>(modify->add_compute(fmt::format("rheo_rhosum all rheo/rho/sum {} {}", h, zmin_rhosum)));
if (shift_flag)
compute_vshift = dynamic_cast<ComputeRHEOVShift *>(modify->add_compute(fmt::format("rheo_vshift all rheo/vshift {}", cut)));
compute_vshift = dynamic_cast<ComputeRHEOVShift *>(modify->add_compute(fmt::format("rheo_vshift all rheo/vshift {}", h)));
if (surface_flag) {
fix_store_surf = dynamic_cast<FixStorePeratom *>(modify->add_fix("rheo_store_surf all STORE/PERATOM 0 1"))
@ -163,7 +166,7 @@ void FixRHEO::post_constructor()
}
if (interface_flag) {
compute_interface = dynamic_cast<ComputeRHEOInterface *>(modify->add_compute(fmt::format("rheo_interface all rheo/interface {}", cut)));
compute_interface = dynamic_cast<ComputeRHEOInterface *>(modify->add_compute(fmt::format("rheo_interface all rheo/interface {}", h)));
fix_store_fp = dynamic_cast<FixStorePeratom *>(modify->add_fix("rheo_store_fp all STORE/PERATOM 0 3"))
f_pressure = fix_store_fp->astore;
@ -197,8 +200,7 @@ void FixRHEO::init()
void FixRHEO::setup_pre_force(int /*vflag*/)
{
// Check to confirm no accessory fixes are yet defined
// FixRHEO must be the first fix
// 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)
error->all(FLERR, "Fix RHEO must be defined before all other RHEO fixes");
@ -210,8 +212,7 @@ void FixRHEO::setup_pre_force(int /*vflag*/)
void FixRHEO::setup()
{
// Check to confirm all accessory fixes are defined
// Does not ensure fixes correctly cover all atoms (could be a subset group)
// Confirm all accessory fixes are defined, may not cover group all
// Note: these fixes set this flag in setup_pre_force()
if (!viscosity_fix_defined)
error->all(FLERR, "Missing fix rheo/viscosity");