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This commit is contained in:
Axel Kohlmeyer
2022-08-29 21:53:44 -04:00
parent 3e21738698
commit 14a03d84c7
3 changed files with 18 additions and 18 deletions
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32
src/fix_ave_grid.cpp
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@ -450,7 +450,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
window_newest = 0;
// zero grid_nfreq for output since dump may access it on timestep 0
// also one-time zero of grid_running for ave = RUNNING or WINDOW
// also one-time zero of grid_running for ave = RUNNING or WINDOW
zero_grid(grid_nfreq);
output_grid(grid_nfreq);
@ -636,7 +636,7 @@ void FixAveGrid::end_of_step()
nvalid_last = nvalid;
// if first sample in nfreq, zero owned and ghost grid points
if (irepeat == 0) {
zero_grid(grid_sample);
if (normflag == SAMPLE) zero_grid(grid_nfreq);
@ -759,7 +759,7 @@ void FixAveGrid::end_of_step()
// add grid_nfreq to grid_running
// if window is full, subtract oldest window entry from grid_running
// copy grid_nfreq into window
add_grid(grid_nfreq,grid_running);
if (window_count == nwindow)
subtract_grid(grid_window[window_oldest],grid_running);
@ -1405,7 +1405,7 @@ void FixAveGrid::normalize_grid(int numsamples, GridData *grid)
int ix,iy,iz,m;
double invrepeat = 1.0/numsamples;
if (dimension == 2) {
if (nvalues == 1) {
double **vec2d = grid->vec2d;
@ -1448,7 +1448,7 @@ void FixAveGrid::normalize_count(int numsamples, GridData *grid)
int ix,iy,iz;
double invrepeat = 1.0/numsamples;
if (dimension == 2) {
double **count2d = grid->count2d;
for (iy = nylo_in; iy <= nyhi_in; iy++)
@ -1473,14 +1473,14 @@ void FixAveGrid::allocate_grid(GridData *grid)
{
if (dimension == 2) {
if (nvalues == 1)
memory->create2d_offset(grid->vec2d, nylo_out, nyhi_out,
memory->create2d_offset(grid->vec2d, nylo_out, nyhi_out,
nxlo_out, nxhi_out, "ave/grid:vec2d");
else
memory->create3d_offset_last(grid->array2d, nylo_out, nyhi_out,
nxlo_out, nxhi_out,
memory->create3d_offset_last(grid->array2d, nylo_out, nyhi_out,
nxlo_out, nxhi_out,
nvalues, "ave/grid:array3d");
if (modeatom)
memory->create2d_offset(grid->count2d, nylo_out, nyhi_out,
memory->create2d_offset(grid->count2d, nylo_out, nyhi_out,
nxlo_out, nxhi_out, "ave/grid:count2d");
} else if (dimension == 3) {
@ -1534,10 +1534,10 @@ double FixAveGrid::size_grid(GridData *grid)
double bytes;
if (dimension == 2)
bytes = nper * (nxhi_out - nxlo_out + 1) *
bytes = nper * (nxhi_out - nxlo_out + 1) *
(nyhi_out - nylo_out + 1) * sizeof(double);
else
bytes = nper * (nxhi_out - nxlo_out + 1) *
bytes = nper * (nxhi_out - nxlo_out + 1) *
(nyhi_out - nylo_out + 1) * (nzhi_out - nzlo_out + 1) * sizeof(double);
return bytes;
@ -1558,7 +1558,7 @@ void FixAveGrid::zero_grid(GridData *grid)
else
memset(&grid->array2d[nylo_out][nxlo_out][0],0,
ngridout*nvalues*sizeof(double));
if (modeatom)
if (modeatom)
memset(&grid->count2d[nylo_out][nxlo_out],0,ngridout*sizeof(double));
} else if (dimension == 3) {
@ -1772,7 +1772,7 @@ void FixAveGrid::output_grid(GridData *src)
grid_output->vec2d = src->vec2d;
else
grid_output->array2d = src->array2d;
if (modeatom)
if (modeatom)
grid_output->count2d = src->count2d;
} else if (dimension == 3) {
@ -1780,7 +1780,7 @@ void FixAveGrid::output_grid(GridData *src)
grid_output->vec3d = src->vec3d;
else
grid_output->array3d = src->array3d;
if (modeatom)
if (modeatom)
grid_output->count3d = src->count3d;
}
}
@ -1969,9 +1969,9 @@ double FixAveGrid::memory_usage()
bytes += size_grid(grid_sample);
bytes += size_grid(grid_nfreq);
if (aveflag == RUNNING || aveflag == WINDOW)
if (aveflag == RUNNING || aveflag == WINDOW)
bytes += size_grid(grid_running);
if (aveflag == WINDOW)
if (aveflag == WINDOW)
bytes += nwindow * size_grid(grid_window[0]);
if (modeatom) {