ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Various small cleanups to RHEO package flagged by compiler warnings

Browse Source 
The individual changes are:
- remove of unused function parameters
- replace non-standard variable length arrays on the stack with static ones
- disable citation removed from the manual
- replace #defined constants with enum or static constexpr
- enable and apply clang-format
This commit is contained in:
Axel Kohlmeyer
2024-08-18 13:01:31 -04:00
parent 5a85702752
commit 80fefbb3f8
23 changed files with 626 additions and 720 deletions
Download Patch File Download Diff File Expand all files Collapse all files

54
src/RHEO/compute_rheo_interface.cpp
View File

@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -21,18 +20,18 @@
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "compute_rheo_kernel.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "fix_rheo.h"
#include "fix_rheo_pressure.h"
#include "force.h"
#include "math_extra.h"
#include "memory.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "neighbor.h"
#include <cmath>
@ -45,12 +44,12 @@ static constexpr double EPSILON = 1e-1;
/* ---------------------------------------------------------------------- */
ComputeRHEOInterface::ComputeRHEOInterface(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), chi(nullptr), fp_store(nullptr), fix_rheo(nullptr),
rho0(nullptr), norm(nullptr), normwf(nullptr), id_fix_pa(nullptr), list(nullptr),
compute_kernel(nullptr), fix_pressure(nullptr)
Compute(lmp, narg, arg), chi(nullptr), fp_store(nullptr), fix_rheo(nullptr), rho0(nullptr),
norm(nullptr), normwf(nullptr), id_fix_pa(nullptr), list(nullptr), compute_kernel(nullptr),
fix_pressure(nullptr)
{
if (narg != 3) error->all(FLERR,"Illegal compute rheo/interface command");
if (narg != 3) error->all(FLERR, "Illegal compute rheo/interface command");
comm_forward = 3;
comm_reverse = 4;
@ -166,20 +165,18 @@ void ComputeRHEOInterface::compute_peratom()
if (rsq < cutsq) {
jtype = type[j];
fluidj = !(status[j] & PHASECHECK);
w = compute_kernel->calc_w_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq));
w = compute_kernel->calc_w_quintic(sqrt(rsq));
norm[i] += w;
status_match = 0;
if ((fluidi && fluidj) || ((!fluidi) && (!fluidj)))
status_match = 1;
if ((fluidi && fluidj) || ((!fluidi) && (!fluidj))) status_match = 1;
if (status_match) {
chi[i] += w;
} else {
if (!fluidi) {
dot = 0;
for (a = 0; a < 3; a++)
dot += (-fp_store[j][a] + fp_store[i][a]) * dx[a];
for (a = 0; a < 3; a++) dot += (-fp_store[j][a] + fp_store[i][a]) * dx[a];
rho[i] += w * (fix_pressure->calc_pressure(rho[j], jtype) - rho[j] * dot);
normwf[i] += w;
@ -193,8 +190,7 @@ void ComputeRHEOInterface::compute_peratom()
} else {
if (!fluidj) {
dot = 0;
for (a = 0; a < 3; a++)
dot += (-fp_store[i][a] + fp_store[j][a]) * dx[a];
for (a = 0; a < 3; a++) dot += (-fp_store[i][a] + fp_store[j][a]) * dx[a];
rho[j] += w * (fix_pressure->calc_pressure(rho[i], itype) + rho[i] * dot);
normwf[j] += w;
@ -228,7 +224,8 @@ void ComputeRHEOInterface::compute_peratom()
/* ---------------------------------------------------------------------- */
int ComputeRHEOInterface::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
int ComputeRHEOInterface::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,
int * /*pbc*/)
{
int m = 0;
double *rho = atom->rho;
@ -293,7 +290,7 @@ void ComputeRHEOInterface::unpack_reverse_comm(int n, int *list, double *buf)
int j = list[i];
norm[j] += buf[m++];
chi[j] += buf[m++];
if (status[j] & PHASECHECK){
if (status[j] & PHASECHECK) {
normwf[j] += buf[m++];
rho[j] += buf[m++];
} else {
@ -321,7 +318,7 @@ void ComputeRHEOInterface::correct_v(double *v_solid, double *v_fluid, int i_sol
/* ---------------------------------------------------------------------- */
double ComputeRHEOInterface::correct_rho(int i_solid, int i_fluid)
double ComputeRHEOInterface::correct_rho(int i_solid)
{
int itype = atom->type[i_solid];
return MAX(rho0[itype], atom->rho[i_solid]);
@ -347,28 +344,26 @@ void ComputeRHEOInterface::store_forces()
if (fixlist.size() != 0) {
for (const auto &fix : fixlist) {
for (int i = 0; i < atom->nlocal; i++) {
if (rmass) minv = 1.0 / rmass[i];
else minv = 1.0 / mass[type[i]];
if (mask[i] & fix->groupbit)
for (int a = 0; a < 3; a++)
fp_store[i][a] = f[i][a] * minv;
if (rmass)
minv = 1.0 / rmass[i];
else
for (int a = 0; a < 3; a++)
fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
minv = 1.0 / mass[type[i]];
if (mask[i] & fix->groupbit)
for (int a = 0; a < 3; a++) fp_store[i][a] = f[i][a] * minv;
else
for (int a = 0; a < 3; a++) fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
}
}
} else {
if (rmass) {
for (int i = 0; i < atom->nlocal; i++) {
minv = 1.0 / rmass[i];
for (int a = 0; a < 3; a++)
fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
for (int a = 0; a < 3; a++) fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
}
} else {
for (int i = 0; i < atom->nlocal; i++) {
minv = 1.0 / mass[type[i]];
for (int a = 0; a < 3; a++)
fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
for (int a = 0; a < 3; a++) fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv;
}
}
}
@ -388,4 +383,3 @@ double ComputeRHEOInterface::memory_usage()
double bytes = 3 * nmax_store * sizeof(double);
return bytes;
}