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

reduce compiler warnings, remove dead code, follow LAMMPS conventions more closely

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-07-30 16:13:06 -04:00
parent 701280a648
commit 1254d579f7
14 changed files with 165 additions and 195 deletions
Download Patch File Download Diff File Expand all files Collapse all files

57
src/RHEO/compute_rheo_surface.cpp
View File

@ -43,8 +43,9 @@ static constexpr double EPSILON = 1e-10;
/* ---------------------------------------------------------------------- */
ComputeRHEOSurface::ComputeRHEOSurface(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), fix_rheo(nullptr), list(nullptr), rho0(nullptr), compute_kernel(nullptr), compute_interface(nullptr),
B(nullptr), gradC(nullptr), nsurface(nullptr), divr(nullptr), rsurface(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");
@ -98,8 +99,8 @@ void ComputeRHEOSurface::init_list(int /*id*/, NeighList *ptr)
void ComputeRHEOSurface::compute_peratom()
{
int i, j, ii, jj, inum, jnum, a, b, itype, jtype, fluidi, fluidj;
double xtmp, ytmp, ztmp, rsq, Voli, Volj, rhoi, rhoj, wp;
int i, j, ii, jj, inum, jnum, a, itype, jtype, fluidi, fluidj;
double xtmp, ytmp, ztmp, rsq, Voli, Volj, rhoi, rhoj;
double dWij[3], dWji[3], dx[3];
int *ilist, *jlist, *numneigh, **firstneigh;
@ -175,7 +176,7 @@ void ComputeRHEOSurface::compute_peratom()
Voli = mass[itype] / rhoi;
Volj = mass[jtype] / rhoj;
wp = compute_kernel->calc_dw_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji);
compute_kernel->calc_dw_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji);
for (a = 0; a < dim; a++) {
divr[i] -= dWij[a] * dx[a] * Volj;
@ -310,17 +311,15 @@ void ComputeRHEOSurface::compute_peratom()
int ComputeRHEOSurface::pack_reverse_comm(int n, int first, double *buf)
{
int i,a,b,k,m,last;
int dim = domain->dimension;
int *status = atom->rheo_status;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
int m = 0;
int last = first + n;
for (int i = first; i < last; i++) {
if (comm_stage == 0) {
buf[m++] = divr[i];
for (a = 0; a < dim; a ++ )
for (b = 0; b < 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];
@ -334,27 +333,23 @@ int ComputeRHEOSurface::pack_reverse_comm(int n, int first, double *buf)
void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf)
{
int i,a,b,k,j,m;
int dim = domain->dimension;
int *status = atom->rheo_status;
int tmp1;
double tmp2;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
int m = 0;
for (int i = 0; i < n; i++) {
int j = list[i];
if (comm_stage == 0) {
divr[j] += buf[m++];
for (a = 0; a < dim; a ++ )
for (b = 0; b < dim; b ++)
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) {
tmp1 = (int) buf[m++];
auto tmp1 = (int) buf[m++];
if ((status[j] & STATUS_BULK) && (tmp1 & STATUS_LAYER)) {
status[j] &= SURFACEMASK;
status[j] |= STATUS_LAYER;
}
tmp2 = buf[m++];
auto tmp2 = buf[m++];
rsurface[j] = MIN(rsurface[j], tmp2);
}
}
@ -366,12 +361,10 @@ 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 i,j,a,b,k,m;
int *status = atom->rheo_status;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
int m = 0;
for (int i = 0; i < n; i++) {
int j = list[i];
if (comm_stage == 0) {
buf[m++] = divr[j];
} else if (comm_stage == 1) {
@ -386,12 +379,10 @@ int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf,
void ComputeRHEOSurface::unpack_forward_comm(int n, int first, double *buf)
{
int i, k, a, b, m, last;
int *status = atom->rheo_status;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
int m = 0;
int last = first + n;
for (int i = first; i < last; i++) {
if (comm_stage == 0) {
divr[i] = buf[m++];
} else if (comm_stage == 1) {