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

2 bug fixes

Browse Source
This commit is contained in:
Steve Plimpton
2024-08-21 10:28:24 -06:00
parent 4e947a9003
commit a541873b41
6 changed files with 89 additions and 47 deletions
Download Patch File Download Diff File Expand all files Collapse all files

59
src/fix_ave_grid.cpp
View File

@ -684,11 +684,13 @@ void FixAveGrid::atom2grid()
double ***vec3d = grid_sample->vec3d;
double ****array3d = grid_sample->array3d;
// scan my owned atoms before tallying to bins
// bin[i][dim] = indices of bin each atom is in
// count[][] or count[][][] = count of atoms contributing to each bin
// error check if any atom is out of bounds for my local+ghost grid cells
// skip atom if group mask does not match
// check if any atom is out of bounds for my local grid
// for nonperiodic dim, remap atom to first/last bin if out of bounds
// count atoms contributing to each bin
// skip atom if out of bounds for a nonperiodic dim and discardflag = DISCARD
// if out of bounds for a nonperiodic dim and discardflag = KEEP, remap atom to first/last bin
double *boxlo,*prd;
int *periodicity = domain->periodicity;
@ -719,6 +721,7 @@ void FixAveGrid::atom2grid()
if (triclinic) domain->x2lamda(nlocal);
// set to 1
int flag = 0;
if (dimension == 2) {
@ -782,32 +785,54 @@ void FixAveGrid::atom2grid()
iz = static_cast<int> ((x[i][2]-boxlo[2])*dzinv + 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;
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;
}
}
if (iz < nzlo_out || iz > nzhi_out) {
if (periodicity[2]) flag = 1;
else if (discardflag == KEEP) {
if (periodicity[2]) {
flag = 1;
continue;
} else if (discardflag == KEEP) {
if (iz < nzlo_out && nzlo_out == 0) iz = 0;
else if (iz > nzhi_out && nzhi_out == nzgrid-1) iz = nzgrid-1;
else flag = 1;
} else skip[i] = 1;
continue;
else {
flag = 1;
continue;
}
} else {
skip[i] = 1;
continue;
}
}
skip[i] = 0;