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more on shift factors

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This commit is contained in:
Steve Plimpton
2022-10-28 18:03:08 -06:00
parent 861e3b5876
commit 19fad284af
2 changed files with 16 additions and 34 deletions
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18
src/fix_ave_grid.cpp
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@ -39,11 +39,8 @@ enum{ONE,RUNNING,WINDOW};
enum{DISCARD,KEEP};
// OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly
// SHIFT = 0.0 assigns atoms to lower-left grid pt
// SHIFT = 0.5 assigns atoms to nearest grid pt
static constexpr int OFFSET = 16384;
static constexpr double SHIFT = 0.0;
/* ---------------------------------------------------------------------- */
@ -398,7 +395,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
else if (modegrid) maxdist = 0.0;
if (dimension == 2) {
grid2d = new Grid2d(lmp, world, nxgrid, nygrid, maxdist, 0, SHIFT,
grid2d = new Grid2d(lmp, world, nxgrid, nygrid, maxdist, 0, 0.5,
nxlo_in, nxhi_in, nylo_in, nyhi_in,
nxlo_out, nxhi_out, nylo_out, nyhi_out);
@ -414,7 +411,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1);
} else {
grid3d = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid, maxdist, 0, SHIFT,
grid3d = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid, maxdist, 0, 0.5,
nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in,
nxlo_out, nxhi_out, nylo_out, nyhi_out,
nzlo_out, nzhi_out);
@ -846,7 +843,6 @@ void FixAveGrid::atom2grid()
if (triclinic) domain->x2lamda(nlocal);
int flag = 0;
double shift = OFFSET + SHIFT;
if (dimension == 2) {
for (i = 0; i < nlocal; i++) {
@ -855,8 +851,8 @@ void FixAveGrid::atom2grid()
continue;
}
ix = static_cast<int> ((x[i][0]-boxlo[0])*dxinv + shift) - OFFSET;
iy = static_cast<int> ((x[i][1]-boxlo[1])*dyinv + shift) - OFFSET;
ix = static_cast<int> ((x[i][0]-boxlo[0])*dxinv + OFFSET) - OFFSET;
iy = static_cast<int> ((x[i][1]-boxlo[1])*dyinv + OFFSET) - OFFSET;
if (ix < nxlo_out || ix > nxhi_out) {
if (periodicity[0]) flag = 1;
@ -890,9 +886,9 @@ void FixAveGrid::atom2grid()
continue;
}
ix = static_cast<int> ((x[i][0]-boxlo[0])*dxinv + shift) - OFFSET;
iy = static_cast<int> ((x[i][1]-boxlo[1])*dyinv + shift) - OFFSET;
iz = static_cast<int> ((x[i][2]-boxlo[2])*dzinv + shift) - OFFSET;
ix = static_cast<int> ((x[i][0]-boxlo[0])*dxinv + OFFSET) - OFFSET;
iy = static_cast<int> ((x[i][1]-boxlo[1])*dyinv + OFFSET) - OFFSET;
iz = static_cast<int> ((x[i][2]-boxlo[2])*dzinv + OFFSET) - OFFSET;
if (ix < nxlo_out || ix > nxhi_out) {
if (periodicity[0]) flag = 1;