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Various small cleanups to RHEO package flagged by compiler warnings

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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
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60
src/RHEO/compute_rheo_surface.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -29,9 +28,9 @@
#include "force.h"
#include "math_extra.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "neighbor.h"
using namespace LAMMPS_NS;
using namespace RHEO_NS;
@ -43,11 +42,11 @@ static constexpr double EPSILON = 1e-10;
/* ---------------------------------------------------------------------- */
ComputeRHEOSurface::ComputeRHEOSurface(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), nsurface(nullptr), rsurface(nullptr), divr(nullptr), fix_rheo(nullptr),
rho0(nullptr), B(nullptr), gradC(nullptr), list(nullptr), compute_kernel(nullptr),
compute_interface(nullptr)
Compute(lmp, narg, arg), nsurface(nullptr), rsurface(nullptr), divr(nullptr), fix_rheo(nullptr),
rho0(nullptr), B(nullptr), gradC(nullptr), list(nullptr), compute_kernel(nullptr),
compute_interface(nullptr)
{
if (narg != 3) error->all(FLERR,"Illegal compute RHEO/SURFACE command");
if (narg != 3) error->all(FLERR, "Illegal compute RHEO/SURFACE command");
int dim = domain->dimension;
comm_forward = 2;
@ -123,8 +122,7 @@ void ComputeRHEOSurface::compute_peratom()
firstneigh = list->firstneigh;
// Grow and zero arrays
if (nmax_store < atom->nmax)
grow_arrays(atom->nmax);
if (nmax_store < atom->nmax) grow_arrays(atom->nmax);
size_t nbytes = nmax_store * sizeof(double);
memset(&divr[0], 0, nbytes);
@ -133,7 +131,6 @@ void ComputeRHEOSurface::compute_peratom()
memset(&gradC[0][0], 0, dim * dim * nbytes);
memset(&B[0][0], 0, dim * dim * nbytes);
// loop over neighbors to calculate the average orientation of neighbors
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
@ -165,9 +162,9 @@ void ComputeRHEOSurface::compute_peratom()
// Add corrections for walls
if (interface_flag) {
if (fluidi && (!fluidj)) {
rhoj = compute_interface->correct_rho(j, i);
rhoj = compute_interface->correct_rho(j);
} else if ((!fluidi) && fluidj) {
rhoi = compute_interface->correct_rho(i, j);
rhoi = compute_interface->correct_rho(i);
} else if ((!fluidi) && (!fluidj)) {
rhoi = rho0[itype];
rhoj = rho0[jtype];
@ -181,7 +178,7 @@ void ComputeRHEOSurface::compute_peratom()
Voli = mass[itype] / rhoi;
Volj = mass[jtype] / rhoj;
}
compute_kernel->calc_dw_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji);
compute_kernel->calc_dw_quintic(dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji);
for (a = 0; a < dim; a++) {
divr[i] -= dWij[a] * dx[a] * Volj;
@ -189,7 +186,7 @@ void ComputeRHEOSurface::compute_peratom()
}
if ((j < nlocal) || newton) {
for (a = 0; a < dim; a++){
for (a = 0; a < dim; a++) {
divr[j] += dWji[a] * dx[a] * Voli;
gradC[j][a] += dWji[a] * Voli;
}
@ -211,12 +208,10 @@ void ComputeRHEOSurface::compute_peratom()
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
maggC = 0.0;
for (a = 0;a < dim; a++)
maggC += gradC[i][a] * gradC[i][a];
for (a = 0; a < dim; a++) maggC += gradC[i][a] * gradC[i][a];
maggC = sqrt(maggC) + EPSILON;
maggC = 1.0 / maggC;
for (a = 0; a < dim; a++)
nsurface[i][a] = -gradC[i][a] * maggC;
for (a = 0; a < dim; a++) nsurface[i][a] = -gradC[i][a] * maggC;
}
}
@ -233,8 +228,7 @@ void ComputeRHEOSurface::compute_peratom()
test = coordination[i] < threshold_z;
// Treat nonfluid particles as bulk
if (status[i] & PHASECHECK)
test = 0;
if (status[i] & PHASECHECK) test = 0;
if (test) {
if (coordination[i] < threshold_splash)
@ -249,7 +243,6 @@ void ComputeRHEOSurface::compute_peratom()
}
}
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
xtmp = x[i][0];
@ -277,18 +270,17 @@ void ComputeRHEOSurface::compute_peratom()
status[i] |= STATUS_LAYER;
}
if (status[j] & STATUS_SURFACE)
rsurface[i] = MIN(rsurface[i], sqrt(rsq));
if (status[j] & STATUS_SURFACE) rsurface[i] = MIN(rsurface[i], sqrt(rsq));
}
if (fluidj && (j < nlocal || newton)) {
if ((status[j] & STATUS_BULK) && (status[j] & PHASECHECK) && (status[i] & STATUS_SURFACE)) {
if ((status[j] & STATUS_BULK) && (status[j] & PHASECHECK) &&
(status[i] & STATUS_SURFACE)) {
status[j] &= SURFACEMASK;
status[j] |= STATUS_LAYER;
}
if (status[i] & STATUS_SURFACE)
rsurface[j] = MIN(rsurface[j], sqrt(rsq));
if (status[i] & STATUS_SURFACE) rsurface[j] = MIN(rsurface[j], sqrt(rsq));
}
}
}
@ -299,8 +291,7 @@ void ComputeRHEOSurface::compute_peratom()
for (i = 0; i < nall; i++) {
if (mask[i] & groupbit) {
if (!(status[i] & STATUS_SURFACE))
for (a = 0; a < dim; a++)
nsurface[i][a] = 0.0;
for (a = 0; a < dim; a++) nsurface[i][a] = 0.0;
}
}
@ -323,9 +314,8 @@ int ComputeRHEOSurface::pack_reverse_comm(int n, int first, double *buf)
for (int i = first; i < last; i++) {
if (comm_stage == 0) {
buf[m++] = divr[i];
for (int a = 0; a < dim; a ++ )
for (int b = 0; b < dim; b ++)
buf[m++] = gradC[i][a * dim + b];
for (int a = 0; a < dim; a++)
for (int b = 0; b < dim; b++) buf[m++] = gradC[i][a * dim + b];
} else if (comm_stage == 1) {
buf[m++] = (double) status[i];
buf[m++] = rsurface[i];
@ -345,9 +335,8 @@ void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf)
int j = list[i];
if (comm_stage == 0) {
divr[j] += buf[m++];
for (int a = 0; a < dim; a ++ )
for (int b = 0; b < dim; b ++)
gradC[j][a * dim + b] += buf[m++];
for (int a = 0; a < dim; a++)
for (int b = 0; b < dim; b++) gradC[j][a * dim + b] += buf[m++];
} else if (comm_stage == 1) {
auto tmp1 = (int) buf[m++];
if ((status[j] & STATUS_BULK) && (tmp1 & STATUS_LAYER)) {
@ -360,11 +349,10 @@ void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf)
}
}
/* ---------------------------------------------------------------------- */
int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf,
int /*pbc_flag*/, int * /*pbc*/)
int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,
int * /*pbc*/)
{
int *status = atom->rheo_status;
int m = 0;