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debugging

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This commit is contained in:
Steve Plimpton
2024-08-20 17:28:36 -06:00
parent c299c94ebc
commit 4e947a9003
2 changed files with 34 additions and 12 deletions
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34
src/fix_ave_grid.cpp
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@ -732,22 +732,36 @@ void FixAveGrid::atom2grid()
iy = static_cast<int> ((x[i][1]-boxlo[1])*dyinv + OFFSET) - OFFSET;
if (ix < nxlo_out || ix > nxhi_out) {
if (periodicity[0]) flag = 1;
else if (discardflag == KEEP) {
if (periodicity[0]) {
flag = 1;
continue;
} else if (discardflag == KEEP) {
if (ix < nxlo_out && nxlo_out == 0) ix = 0;
else if (ix > nxhi_out && nxhi_out == nxgrid-1) ix = nxgrid-1;
else flag = 1;
} else skip[i] = 1;
continue;
else {
flag = 1;
continue;
}
} else {
skip[i] = 1;
continue;
}
}
if (iy < nylo_out || iy > nyhi_out) {
if (periodicity[1]) flag = 1;
else if (discardflag == KEEP) {
if (periodicity[1]) {
flag = 1;
continue;
} else if (discardflag == KEEP) {
if (iy < nylo_out && nylo_out == 0) iy = 0;
else if (iy > nyhi_out && nyhi_out == nygrid-1) iy = nygrid-1;
else flag = 1;
} else skip[i] = 1;
continue;
else {
flag = 1;
continue;
}
} else {
skip[i] = 1;
continue;
}
}
skip[i] = 0;