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This commit is contained in:
Axel Kohlmeyer
2024-08-21 15:17:28 -04:00
parent a541873b41
commit aca36d1e6a
2 changed files with 59 additions and 41 deletions
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76
src/compute_property_grid.cpp
View File

@ -255,8 +255,8 @@ void ComputePropertyGrid::allocate_grid()
} else {
grid3d = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid);
grid3d->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in,
nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out);
grid3d->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, nxlo_out, nxhi_out,
nylo_out, nyhi_out, nzlo_out, nzhi_out);
if (nvalues == 1)
memory->create3d_offset(vec3d, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out,
"property/grid:vec3d");
@ -342,13 +342,11 @@ void ComputePropertyGrid::pack_proc(int n)
if (nvalues == 1) {
for (int iz = nzlo_in; iz <= nzhi_in; iz++)
for (int iy = nylo_in; iy <= nyhi_in; iy++)
for (int ix = nxlo_in; ix <= nxhi_in; ix++)
vec3d[iz][iy][ix] = me;
for (int ix = nxlo_in; ix <= nxhi_in; ix++) vec3d[iz][iy][ix] = me;
} else {
for (int iz = nzlo_in; iz <= nzhi_in; iz++)
for (int iy = nylo_in; iy <= nyhi_in; iy++)
for (int ix = nxlo_in; ix <= nxhi_in; ix++)
array3d[iz][iy][ix][n] = me;
for (int ix = nxlo_in; ix <= nxhi_in; ix++) array3d[iz][iy][ix][n] = me;
}
}
}
@ -452,7 +450,7 @@ template <int POS, int MODE, int IDIM> void ComputePropertyGrid::pack_coords(int
}
}
// only for coords which are triclinic AND unscaled
// only for coords which are triclinic AND unscaled
} else {
@ -462,11 +460,15 @@ template <int POS, int MODE, int IDIM> void ComputePropertyGrid::pack_coords(int
if (nvalues == 1) {
for (int iy = nylo_in; iy <= nyhi_in; iy++) {
if (POS == LOW) lamda[1] = iy * dy;
else lamda[1] = (iy + 0.5) * dy;
if (POS == LOW)
lamda[1] = iy * dy;
else
lamda[1] = (iy + 0.5) * dy;
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
if (POS == LOW) lamda[0] = ix * dx;
else lamda[0] = (ix + 0.5) * dx;
if (POS == LOW)
lamda[0] = ix * dx;
else
lamda[0] = (ix + 0.5) * dx;
domain->lamda2x(lamda, xone);
if (IDIM == 0) vec2d[iy][ix] = xone[0];
if (IDIM == 1) vec2d[iy][ix] = xone[1];
@ -475,11 +477,15 @@ template <int POS, int MODE, int IDIM> void ComputePropertyGrid::pack_coords(int
} else {
for (int iy = nylo_in; iy <= nyhi_in; iy++) {
if (POS == LOW) lamda[1] = iy * dy;
else lamda[1] = (iy + 0.5) * dy;
if (POS == LOW)
lamda[1] = iy * dy;
else
lamda[1] = (iy + 0.5) * dy;
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
if (POS == LOW) lamda[0] = ix * dx;
else lamda[0] = (ix + 0.5) * dx;
if (POS == LOW)
lamda[0] = ix * dx;
else
lamda[0] = (ix + 0.5) * dx;
domain->lamda2x(lamda, xone);
if (IDIM == 0) array2d[iy][ix][n] = xone[0];
if (IDIM == 1) array2d[iy][ix][n] = xone[1];
@ -488,7 +494,7 @@ template <int POS, int MODE, int IDIM> void ComputePropertyGrid::pack_coords(int
}
}
// 3d grid
// 3d grid
} else if (dimension == 3) {
@ -542,7 +548,7 @@ template <int POS, int MODE, int IDIM> void ComputePropertyGrid::pack_coords(int
}
}
// only for coords which are triclinic AND unscaled
// only for coords which are triclinic AND unscaled
} else {
@ -552,14 +558,20 @@ template <int POS, int MODE, int IDIM> void ComputePropertyGrid::pack_coords(int
if (nvalues == 1) {
for (int iz = nzlo_in; iz <= nzhi_in; iz++) {
if (POS == LOW) lamda[2] = iz * dz;
else lamda[2] = (iz + 0.5) * dz;
if (POS == LOW)
lamda[2] = iz * dz;
else
lamda[2] = (iz + 0.5) * dz;
for (int iy = nylo_in; iy <= nyhi_in; iy++) {
if (POS == LOW) lamda[1] = iy * dy;
else lamda[1] = (iy + 0.5) * dy;
if (POS == LOW)
lamda[1] = iy * dy;
else
lamda[1] = (iy + 0.5) * dy;
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
if (POS == LOW) lamda[0] = ix * dx;
else lamda[0] = (ix + 0.5) * dx;
if (POS == LOW)
lamda[0] = ix * dx;
else
lamda[0] = (ix + 0.5) * dx;
domain->lamda2x(lamda, xone);
if (IDIM == 0) vec3d[iz][iy][ix] = xone[0];
if (IDIM == 1) vec3d[iz][iy][ix] = xone[1];
@ -570,14 +582,20 @@ template <int POS, int MODE, int IDIM> void ComputePropertyGrid::pack_coords(int
} else {
for (int iz = nzlo_in; iz <= nzhi_in; iz++) {
if (POS == LOW) lamda[2] = iz * dz;
else lamda[2] = (iz + 0.5) * dz;
if (POS == LOW)
lamda[2] = iz * dz;
else
lamda[2] = (iz + 0.5) * dz;
for (int iy = nylo_in; iy <= nyhi_in; iy++) {
if (POS == LOW) lamda[1] = iy * dy;
else lamda[1] = (iy + 0.5) * dy;
if (POS == LOW)
lamda[1] = iy * dy;
else
lamda[1] = (iy + 0.5) * dy;
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
if (POS == LOW) lamda[0] = ix * dx;
else lamda[0] = (ix + 0.5) * dx;
if (POS == LOW)
lamda[0] = ix * dx;
else
lamda[0] = (ix + 0.5) * dx;
domain->lamda2x(lamda, xone);
if (IDIM == 0) array3d[iz][iy][ix][n] = xone[0];
if (IDIM == 1) array3d[iz][iy][ix][n] = xone[1];

24
src/fix_ave_grid.h
View File

@ -48,7 +48,7 @@ class FixAveGrid : public Fix {
double memory_usage() override;
private:
int nxgrid,nygrid,nzgrid;
int nxgrid, nygrid, nzgrid;
int nvalues;
int nrepeat, irepeat;
bigint nvalid, nvalid_last;
@ -57,14 +57,14 @@ class FixAveGrid : public Fix {
double maxdist;
int running_count;
int window_count,window_oldest,window_newest;
int window_count, window_oldest, window_newest;
int biasflag;
char *id_bias;
class Compute *tbias; // ptr to additional bias compute
double adof,cdof;
double adof, cdof;
int dimension,triclinic;
int dimension, triclinic;
int *which, *argindex;
char **ids;
@ -75,26 +75,26 @@ class FixAveGrid : public Fix {
int ngrid_buf1, ngrid_buf2;
double *grid_buf1, *grid_buf2;
int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in;
int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out;
int nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in;
int nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out;
int ngridout;
struct GridData {
double **vec2d,***vec3d;
double ***array2d,****array3d;
double **count2d,***count3d;
double **vec2d, ***vec3d;
double ***array2d, ****array3d;
double **count2d, ***count3d;
};
GridData *grid_output;
GridData *grid_sample,*grid_nfreq,*grid_running;
GridData *grid_sample, *grid_nfreq, *grid_running;
GridData **grid_window;
// old grid data for remap operation
class Grid2d *grid2d_previous;
class Grid3d *grid3d_previous;
int nxlo_out_previous,nylo_out_previous,nzlo_out_previous;
GridData *grid_sample_previous,*grid_nfreq_previous,*grid_running_previous;
int nxlo_out_previous, nylo_out_previous, nzlo_out_previous;
GridData *grid_sample_previous, *grid_nfreq_previous, *grid_running_previous;
GridData **grid_window_previous;
int **bin;