tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Reorganizing optional subargs for fix rheo

Browse Source
This commit is contained in:
jtclemm
2024-11-11 11:31:16 -07:00
parent bd9bcb3bf7
commit c0edafc0cf
4 changed files with 53 additions and 46 deletions
Download Patch File Download Diff File Expand all files Collapse all files

10
src/RHEO/compute_rheo_vshift.cpp
View File

@ -81,8 +81,8 @@ void ComputeRHEOVShift::init()
cutsq = cut * cut;
cutthird = cut / 3.0;
multiphase_flag = fix_rheo->shift_multiphase_flag;
if (multiphase_flag) {
cross_type_flag = fix_rheo->shift_cross_type_flag;
if (cross_type_flag) {
scale = fix_rheo->shift_scale;
wmin = fix_rheo->shift_wmin;
cmin = fix_rheo->shift_cmin;
@ -134,7 +134,7 @@ void ComputeRHEOVShift::compute_peratom()
if (nmax_store < atom->nmax) {
memory->grow(vshift, atom->nmax, 3, "rheo:vshift");
if (multiphase_flag) {
if (cross_type_flag) {
memory->grow(ct, atom->nmax, "rheo:ct");
memory->grow(cgradt, atom->nmax, 3, "rheo:cgradt");
memory->grow(wsame, atom->nmax, "rheo:wsame");
@ -254,7 +254,7 @@ void ComputeRHEOVShift::compute_peratom()
for (a = 0; a < dim; a++)
vshift[i][a] = 0.0;
if (multiphase_flag) correct_interfaces();
if (cross_type_flag) correct_interfaces();
}
/* ---------------------------------------------------------------------- */
@ -624,7 +624,7 @@ double ComputeRHEOVShift::memory_usage()
{
double bytes = 3 * nmax_store * sizeof(double);
if (multiphase_flag)
if (cross_type_flag)
bytes += 5 * nmax_store * sizeof(double);
return bytes;

2
src/RHEO/compute_rheo_vshift.h
View File

@ -46,7 +46,7 @@ class ComputeRHEOVShift : public Compute {
int nmax_store, comm_stage;
double dtv, cut, cutsq, cutthird;
double scale, wmin, cmin;
int surface_flag, interface_flag, multiphase_flag;
int surface_flag, interface_flag, cross_type_flag;
double *rho0;
double *wsame, *ct, **cgradt;
int *shift_type;

63
src/RHEO/fix_rheo.cpp
View File

@ -52,9 +52,9 @@ static const char cite_rheo[] =
/* ---------------------------------------------------------------------- */
FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), rho0(nullptr), csq(nullptr), compute_grad(nullptr),
compute_kernel(nullptr), compute_interface(nullptr), compute_surface(nullptr),
compute_rhosum(nullptr), compute_vshift(nullptr)
Fix(lmp, narg, arg), rho0(nullptr), csq(nullptr), shift_type(nullptr),
compute_grad(nullptr), compute_kernel(nullptr), compute_interface(nullptr),
compute_surface(nullptr), compute_rhosum(nullptr), compute_vshift(nullptr)
{
time_integrate = 1;
@ -68,20 +68,18 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
shift_flag = 0;
interface_flag = 0;
surface_flag = 0;
oxidation_flag = 0;
self_mass_flag = 0;
coordination_flag = 0;
shift_multiphase_flag = 0;
rhosum_self_mass_flag = 0;
shift_cross_type_flag = 0;
int i;
int n = atom->ntypes;
memory->create(rho0, n + 1, "rheo:rho0");
memory->create(csq, n + 1, "rheo:csq");
memory->create(shift_type, n + 1, "rheo:shift_type");
for (i = 1; i <= n; i++) {
rho0[i] = 1.0;
csq[i] = 1.0;
shift_type[i] = 1;
}
if (igroup != 0) error->all(FLERR, "fix rheo command requires group all");
@ -115,19 +113,26 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg], "shift") == 0) {
shift_flag = 1;
} else if (strcmp(arg[iarg], "shift/multiphase/scale") == 0) {
if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift/multiphase/scale", error);
shift_multiphase_flag = 1;
shift_scale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
shift_wmin = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
shift_cmin = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 3;
} else if (strcmp(arg[iarg], "shift/type") == 0) {
if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift/type", error);
for (i = 1; i <= n; i++) {
shift_type[i] = utils::logical(FLERR, arg[iarg + i], false, lmp);
memory->create(shift_type, n + 1, "rheo:shift_type");
for (i = 1; i <= n; i++) shift_type[i] = 1;
while (iarg < narg) { // optional sub-arguments
if (strcmp(arg[iarg], "scale/cross/type") == 0) {
if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift scale/cross/type", error);
shift_cross_type_flag = 1;
shift_scale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
shift_wmin = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
shift_cmin = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 3;
} else if (strcmp(arg[iarg], "exclude/type") == 0) {
if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo shift exclude/type", error);
for (i = 1; i <= n; i++)
shift_type[i] = utils::logical(FLERR, arg[iarg + i], false, lmp);
iarg += n;
} else {
break;
}
iarg += 1;
}
iarg += n;
} else if (strcmp(arg[iarg], "thermal") == 0) {
thermal_flag = 1;
} else if (strcmp(arg[iarg], "surface/detection") == 0) {
@ -149,8 +154,14 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
interface_flag = 1;
} else if (strcmp(arg[iarg], "rho/sum") == 0) {
rhosum_flag = 1;
} else if (strcmp(arg[iarg], "self/mass") == 0) {
self_mass_flag = 1;
while (iarg < narg) { // optional sub-arguments
if (strcmp(arg[iarg], "self/mass") == 0) {
rhosum_self_mass_flag = 1;
} else {
break;
}
iarg += 1;
}
} else if (strcmp(arg[iarg], "density") == 0) {
if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo density", error);
for (i = 1; i <= n; i++) rho0[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp);
@ -168,12 +179,6 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) :
iarg += 1;
}
if ((!shift_flag) && shift_multiphase_flag)
error->all(FLERR, "Cannot use shift/multiphase/scale without shifting");
if (self_mass_flag && (!rhosum_flag))
error->all(FLERR, "Cannot use self/mass setting without rho/sum");
#if 0
if (lmp->citeme) lmp->citeme->add(cite_rheo);
#endif
@ -212,7 +217,7 @@ void FixRHEO::post_constructor()
if (rhosum_flag) {
compute_rhosum = dynamic_cast<ComputeRHEORhoSum *>(
modify->add_compute(fmt::format("rheo_rhosum all RHEO/RHO/SUM {}", self_mass_flag)));
modify->add_compute(fmt::format("rheo_rhosum all RHEO/RHO/SUM {}", rhosum_self_mass_flag)));
compute_rhosum->fix_rheo = this;
}

24
src/RHEO/fix_rheo.h
View File

@ -41,23 +41,25 @@ class FixRHEO : public Fix {
// Model parameters
double cut;
double *rho0, *csq;
int *shift_type;
int self_mass_flag;
int zmin_kernel, zmin_surface, zmin_splash;
int kernel_style, surface_style;
double divr_surface;
// Settings flags
int thermal_flag;
int rhosum_flag;
int interface_flag;
int surface_flag;
int shift_flag;
int coordination_flag;
// Optional sub-flags/parameters
int rhosum_self_mass_flag;
int *shift_type;
int shift_cross_type_flag;
double shift_scale, shift_wmin, shift_cmin;
// Accessory fixes/computes
int thermal_flag;
int rhosum_flag;
int shift_flag;
int interface_flag;
int surface_flag;
int oxidation_flag;
int coordination_flag;
int shift_multiphase_flag;
int viscosity_fix_defined;
int pressure_fix_defined;
int thermal_fix_defined;