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adding support for normflag and aveflag

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This commit is contained in:
Steve Plimpton
2022-08-19 10:59:25 -06:00
parent d10dbb9cb9
commit 77c0ad4d26
2 changed files with 216 additions and 74 deletions
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275
src/fix_ave_grid.cpp
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@ -34,8 +34,7 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
enum{SAMPLE,ALL}; enum{ALL,SAMPLE,NONORM};
enum{NOSCALE,ATOM};
enum{ONE,RUNNING,WINDOW}; enum{ONE,RUNNING,WINDOW};
// OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly // OFFSET avoids outside-of-box atoms being rounded to grid pts incorrectly
@ -171,7 +170,6 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
// optional args // optional args
normflag = ALL; normflag = ALL;
scaleflag = ATOM;
ave = ONE; ave = ONE;
nwindow = 0; nwindow = 0;
biasflag = 0; biasflag = 0;
@ -182,16 +180,10 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
while (iarg < nargnew) { while (iarg < nargnew) {
if (strcmp(arg[iarg],"norm") == 0) { if (strcmp(arg[iarg],"norm") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/grid command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/grid command");
if (strcmp(arg[iarg+1],"all") == 0) { if (strcmp(arg[iarg+1],"all") == 0) normflag = ALL;
normflag = ALL; else if (strcmp(arg[iarg+1],"sample") == 0) normflag = SAMPLE;
scaleflag = ATOM; else if (strcmp(arg[iarg+1],"none") == 0) normflag = NONORM;
} else if (strcmp(arg[iarg+1],"sample") == 0) { else error->all(FLERR,"Illegal fix ave/grid command");
normflag = SAMPLE;
scaleflag = ATOM;
} else if (strcmp(arg[iarg+1],"none") == 0) {
normflag = SAMPLE;
scaleflag = NOSCALE;
} else error->all(FLERR,"Illegal fix ave/grid command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"ave") == 0) { } else if (strcmp(arg[iarg],"ave") == 0) {
@ -460,9 +452,9 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
"ave/grid:vec3d"); "ave/grid:vec3d");
} }
// zero the grid and counts since dump may access it on timestep 0 // zero the output grid and counts since dump may access it on timestep 0
zero_grid(); zero_output();
// bin indices for ATOM mode // bin indices for ATOM mode
// vresult for per-atom variable evaluation // vresult for per-atom variable evaluation
@ -630,7 +622,8 @@ void FixAveGrid::end_of_step()
// zero owned and ghost grid points and counts if first sample in epoch // zero owned and ghost grid points and counts if first sample in epoch
if (irepeat == 0) zero_grid(); if (irepeat == 0) zero_epoch();
if (irepeat == 0 || normflag == SAMPLE) zero_sample();
// accumulate per-grid values for one sample for either ATOM or GRID mode // accumulate per-grid values for one sample for either ATOM or GRID mode
// per-atom compute/fix/variable may invoke computes so wrap with clear/add // per-atom compute/fix/variable may invoke computes so wrap with clear/add
@ -642,22 +635,18 @@ void FixAveGrid::end_of_step()
grid2grid(); grid2grid();
} }
// done if irepeat < nrepeat // return if irepeat < nrepeat and norm = SAMPLE or NONORM
// else reset irepeat and nvalid
irepeat++; irepeat++;
if (irepeat < nrepeat) { if (irepeat < nrepeat && (normflag == ALL || normflag == NONORM)) {
nvalid += nevery; nvalid += nevery;
if (modeatom) modify->addstep_compute(nvalid); if (modeatom) modify->addstep_compute(nvalid);
return; return;
} }
irepeat = 0;
nvalid = ntimestep+pergrid_freq - ((bigint) nrepeat-1)*nevery;
if (modeatom) modify->addstep_compute(nvalid);
// for ATOM mode, perform ghost to owned grid communication // for ATOM mode, perform ghost to owned grid communication
// nvalues + 1 more for atom count // done every sample for norm = SAMPLE, else once per Nfreq epoch
// nvalues + 1 for atom count
if (modeatom) { if (modeatom) {
if (dimension == 2) if (dimension == 2)
@ -668,10 +657,40 @@ void FixAveGrid::end_of_step()
grid_buf1,grid_buf2,MPI_DOUBLE); grid_buf1,grid_buf2,MPI_DOUBLE);
} }
// for norm = SAMPLE, sum per-sample values and count to per-epoch
// for ATOM mode, also need to normalize per-sample values
// then return if irepeat < nrepeat
if (normflag == SAMPLE) {
sum_sample_to_epoch();
if (irepeat < nrepeat && (normflag == ALL || normflag == NONORM)) {
nvalid += nevery;
if (modeatom) modify->addstep_compute(nvalid);
return;
}
}
// reset irepeat and nvalid
irepeat = 0;
nvalid = ntimestep+pergrid_freq - ((bigint) nrepeat-1)*nevery;
if (modeatom) modify->addstep_compute(nvalid);
// just return if this proc owns no grid points // just return if this proc owns no grid points
if (ngridout == 0) return; if (ngridout == 0) return;
// average the final results across Nrepeat samples // average the final results across Nrepeat samples
// for ATOM mode, result = total_value / total_count // for ATOM mode, result = total_value / total_count
// exception is DENSITY_NUMBER: // exception is DENSITY_NUMBER:
@ -814,7 +833,7 @@ void FixAveGrid::end_of_step()
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
sum per-atom contributions to owned+ghost grid cells sum per-atom contributions to owned+ghost grid cells
sets one of vec2d,array2d,vec3d,array3d sets one of vec2d,array2d,vec3d,array3d sample
also set count2d or count3d for atom count per bin also set count2d or count3d for atom count per bin
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
@ -939,23 +958,23 @@ void FixAveGrid::atom2grid()
if (nvalues == 1) { if (nvalues == 1) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
vec2d[bin[i][0]][bin[i][1]] += attribute[i][j]; vec2d_sample[bin[i][0]][bin[i][1]] += attribute[i][j];
} }
} else } else
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (skip[i]) if (skip[i])
array2d[bin[i][0]][bin[i][1]][m] += attribute[i][j]; array2d_sample[bin[i][0]][bin[i][1]][m] += attribute[i][j];
} }
} else { } else {
if (nvalues == 1) { if (nvalues == 1) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += attribute[i][j]; vec3d_sample[bin[i][0]][bin[i][1]][bin[i][2]] += attribute[i][j];
} }
} else } else
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += attribute[i][j]; array3d_sample[bin[i][0]][bin[i][1]][bin[i][2]][m] += attribute[i][j];
} }
} }
@ -978,7 +997,7 @@ void FixAveGrid::atom2grid()
if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0; if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0;
else if (rmass) one = rmass[i]; else if (rmass) one = rmass[i];
else one = mass[type[i]]; else one = mass[type[i]];
vec2d[bin[i][0]][bin[i][1]] += one; vec2d_sample[bin[i][0]][bin[i][1]] += one;
} }
} }
} else } else
@ -987,7 +1006,7 @@ void FixAveGrid::atom2grid()
if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0; if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0;
else if (rmass) one = rmass[i]; else if (rmass) one = rmass[i];
else one = mass[type[i]]; else one = mass[type[i]];
array2d[bin[i][0]][bin[i][1]][m] += one; array2d_sample[bin[i][0]][bin[i][1]][m] += one;
} }
} }
} else { } else {
@ -997,7 +1016,7 @@ void FixAveGrid::atom2grid()
if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0; if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0;
else if (rmass) one = rmass[i]; else if (rmass) one = rmass[i];
else one = mass[type[i]]; else one = mass[type[i]];
vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += one; vec3d_sample[bin[i][0]][bin[i][1]][bin[i][2]] += one;
} }
} }
} else } else
@ -1006,7 +1025,7 @@ void FixAveGrid::atom2grid()
if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0; if (which[m] == ArgInfo::DENSITY_NUMBER) one = 1.0;
else if (rmass) one = rmass[i]; else if (rmass) one = rmass[i];
else one = mass[type[i]]; else one = mass[type[i]];
array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += one; array3d_sample[bin[i][0]][bin[i][1]][bin[i][2]][m] += one;
} }
} }
} }
@ -1034,7 +1053,7 @@ void FixAveGrid::atom2grid()
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (rmass) one = rmass[i]; if (rmass) one = rmass[i];
else one = mass[type[i]]; else one = mass[type[i]];
vec2d[bin[i][0]][bin[i][1]] += one*vsq; vec2d_sample[bin[i][0]][bin[i][1]] += one*vsq;
} }
} }
} else } else
@ -1043,7 +1062,7 @@ void FixAveGrid::atom2grid()
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (rmass) one = rmass[i]; if (rmass) one = rmass[i];
else one = mass[type[i]]; else one = mass[type[i]];
array2d[bin[i][0]][bin[i][1]][m] += one*vsq;; array2d_sample[bin[i][0]][bin[i][1]][m] += one*vsq;;
} }
} }
} else { } else {
@ -1053,7 +1072,7 @@ void FixAveGrid::atom2grid()
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (rmass) one = rmass[i]; if (rmass) one = rmass[i];
else one = mass[type[i]]; else one = mass[type[i]];
vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += one*vsq; vec3d_sample[bin[i][0]][bin[i][1]][bin[i][2]] += one*vsq;
} }
} }
} else } else
@ -1062,7 +1081,7 @@ void FixAveGrid::atom2grid()
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]; vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
if (rmass) one = rmass[i]; if (rmass) one = rmass[i];
else one = mass[type[i]]; else one = mass[type[i]];
array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += one*vsq; array3d_sample[bin[i][0]][bin[i][1]][bin[i][2]][m] += one*vsq;
} }
} }
} }
@ -1105,26 +1124,26 @@ void FixAveGrid::atom2grid()
if (j == 0) { if (j == 0) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
vec2d[bin[i][0]][bin[i][1]] += ovector[i]; vec2d_sample[bin[i][0]][bin[i][1]] += ovector[i];
} }
} else { } else {
int jm1 = j = 1; int jm1 = j = 1;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
vec2d[bin[i][0]][bin[i][1]] += oarray[i][jm1]; vec2d_sample[bin[i][0]][bin[i][1]] += oarray[i][jm1];
} }
} }
} else { } else {
if (j == 0) { if (j == 0) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
array2d[bin[i][0]][bin[i][1]][m] += ovector[i]; array2d_sample[bin[i][0]][bin[i][1]][m] += ovector[i];
} }
} else { } else {
int jm1 = j - 1; int jm1 = j - 1;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
array2d[bin[i][0]][bin[i][1]][m] += oarray[i][jm1]; array2d_sample[bin[i][0]][bin[i][1]][m] += oarray[i][jm1];
} }
} }
} }
@ -1134,26 +1153,26 @@ void FixAveGrid::atom2grid()
if (j == 0) { if (j == 0) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += ovector[i]; vec3d_sample[bin[i][0]][bin[i][1]][bin[i][2]] += ovector[i];
} }
} else { } else {
int jm1 = j - 1; int jm1 = j - 1;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += oarray[i][jm1]; vec3d_sample[bin[i][0]][bin[i][1]][bin[i][2]] += oarray[i][jm1];
} }
} }
} else { } else {
if (j == 0) { if (j == 0) {
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += ovector[i]; array3d_sample[bin[i][0]][bin[i][1]][bin[i][2]][m] += ovector[i];
} }
} else { } else {
int jm1 = j - 1; int jm1 = j - 1;
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
if (!skip[i]) if (!skip[i])
array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += oarray[i][jm1]; array3d_sample[bin[i][0]][bin[i][1]][bin[i][2]][m] += oarray[i][jm1];
} }
} }
} }
@ -1207,23 +1226,23 @@ void FixAveGrid::grid2grid()
if (j == 0) { if (j == 0) {
for (iy = nylo_in; iy <= nyhi_in; iy++) for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) for (ix = nxlo_in; ix <= nxhi_in; ix++)
vec2d[iy][ix] += ovec2d[iy][ix]; vec2d_sample[iy][ix] += ovec2d[iy][ix];
} else { } else {
int jm1 = j - 1; int jm1 = j - 1;
for (iy = nylo_in; iy <= nyhi_in; iy++) for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) for (ix = nxlo_in; ix <= nxhi_in; ix++)
vec2d[iy][ix] += oarray2d[iy][ix][jm1]; vec2d_sample[iy][ix] += oarray2d[iy][ix][jm1];
} }
} else { } else {
if (j == 0) { if (j == 0) {
for (iy = nylo_in; iy <= nyhi_in; iy++) for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) for (ix = nxlo_in; ix <= nxhi_in; ix++)
array2d[iy][ix][m] += ovec2d[iy][ix]; array2d_sample[iy][ix][m] += ovec2d[iy][ix];
} else { } else {
int jm1 = j - 1; int jm1 = j - 1;
for (iy = nylo_in; iy <= nyhi_in; iy++) for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) for (ix = nxlo_in; ix <= nxhi_in; ix++)
array2d[iy][ix][m] += oarray2d[iy][ix][jm1]; array2d_sample[iy][ix][m] += oarray2d[iy][ix][jm1];
} }
} }
@ -1246,26 +1265,26 @@ void FixAveGrid::grid2grid()
for (iz = nzlo_in; iz <= nzhi_in; iz++) for (iz = nzlo_in; iz <= nzhi_in; iz++)
for (iy = nylo_in; iy <= nyhi_in; iy++) for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) for (ix = nxlo_in; ix <= nxhi_in; ix++)
vec3d[iz][iy][ix] += ovec3d[iz][iy][ix]; vec3d_sample[iz][iy][ix] += ovec3d[iz][iy][ix];
} else { } else {
int jm1 = j - 1; int jm1 = j - 1;
for (iz = nzlo_in; iz <= nzhi_in; iz++) for (iz = nzlo_in; iz <= nzhi_in; iz++)
for (iy = nylo_in; iy <= nyhi_in; iy++) for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) for (ix = nxlo_in; ix <= nxhi_in; ix++)
vec3d[iz][iy][ix] += oarray3d[iz][iy][ix][jm1]; vec3d_sample[iz][iy][ix] += oarray3d[iz][iy][ix][jm1];
} }
} else { } else {
if (j == 0) { if (j == 0) {
for (iz = nzlo_in; iz <= nzhi_in; iz++) for (iz = nzlo_in; iz <= nzhi_in; iz++)
for (iy = nylo_in; iy <= nyhi_in; iy++) for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) for (ix = nxlo_in; ix <= nxhi_in; ix++)
array3d[iz][iy][ix][m] += ovec3d[iz][iy][ix]; array3d_sample[iz][iy][ix][m] += ovec3d[iz][iy][ix];
} else { } else {
int jm1 = j - 1; int jm1 = j - 1;
for (iz = nzlo_in; iz <= nzhi_in; iz++) for (iz = nzlo_in; iz <= nzhi_in; iz++)
for (iy = nylo_in; iy <= nyhi_in; iy++) for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++) for (ix = nxlo_in; ix <= nxhi_in; ix++)
array3d[iz][iy][ix][m] += oarray3d[iz][iy][ix][jm1]; array3d_sample[iz][iy][ix][m] += oarray3d[iz][iy][ix][jm1];
} }
} }
} }
@ -1273,29 +1292,141 @@ void FixAveGrid::grid2grid()
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
zero grid values incluing ghost cells zero values for sample grids incluing ghost cells
if ATOM mode, also zero per-cell counts if ATOM mode, also zero per-cell counts
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void FixAveGrid::zero_grid() void FixAveGrid::zero_sample()
{ {
if (!ngridout) return; if (!ngridout) return;
if (dimension == 2) { if (dimension == 2) {
if (nvalues == 1) if (nvalues == 1)
memset(&vec2d[nylo_out][nxlo_out],0, ngridout*sizeof(double)); memset(&vec2d_sample[nylo_out][nxlo_out],0,
ngridout*sizeof(double));
else else
memset(&array2d[nylo_out][nxlo_out][0],0,ngridout*nvalues*sizeof(double)); memset(&array2d_sample[nylo_out][nxlo_out][0],0,
ngridout*nvalues*sizeof(double));
if (modeatom) if (modeatom)
memset(&count2d[nylo_out][nxlo_out],0,ngridout*sizeof(double)); memset(&count2d_sample[nylo_out][nxlo_out],0,
ngridout*sizeof(double));
} else { } else {
if (nvalues == 1) if (nvalues == 1)
memset(&vec3d[nzlo_out][nylo_out][nxlo_out],0,ngridout*sizeof(double)); memset(&vec3d_sample[nzlo_out][nylo_out][nxlo_out],0,
ngridout*sizeof(double));
else
memset(&array3d_sample[nzlo_out][nylo_out][nxlo_out][0],0,
ngridout*nvalues*sizeof(double));
if (modeatom)
memset(&count3d_sample[nzlo_out][nylo_out][nxlo_out],0,
ngridout*sizeof(double));
}
}
/* ----------------------------------------------------------------------
zero values for Nfreq epoch grids incluing ghost cells
if ATOM mode, also zero per-cell counts
------------------------------------------------------------------------- */
void FixAveGrid::zero_epoch()
{
if (!ngridout) return;
if (dimension == 2) {
if (nvalues == 1)
memset(&vec2d_epoch[nylo_out][nxlo_out],0,
ngridout*sizeof(double));
else
memset(&array2d_epoch[nylo_out][nxlo_out][0],0,
ngridout*nvalues*sizeof(double));
if (modeatom)
memset(&count2d_epoch[nylo_out][nxlo_out],0,
ngridout*sizeof(double));
} else {
if (nvalues == 1)
memset(&vec3d_epoch[nzlo_out][nylo_out][nxlo_out],0,
ngridout*sizeof(double));
else
memset(&array3d_epoch[nzlo_out][nylo_out][nxlo_out][0],0,
ngridout*nvalues*sizeof(double));
if (modeatom)
memset(&count3d_epoch[nzlo_out][nylo_out][nxlo_out],0,
ngridout*sizeof(double));
}
}
/* ----------------------------------------------------------------------
zero values for output grids incluing ghost cells
if ATOM mode, also zero per-cell counts
------------------------------------------------------------------------- */
void FixAveGrid::zero_output()
{
if (!ngridout) return;
if (dimension == 2) {
if (nvalues == 1)
memset(&vec2d[nylo_out][nxlo_out],0,
ngridout*sizeof(double));
else
memset(&array2d[nylo_out][nxlo_out][0],0,
ngridout*nvalues*sizeof(double));
if (modeatom)
memset(&count2d[nylo_out][nxlo_out],0,
ngridout*sizeof(double));
} else {
if (nvalues == 1)
memset(&vec3d[nzlo_out][nylo_out][nxlo_out],0,
ngridout*sizeof(double));
else else
memset(&array3d[nzlo_out][nylo_out][nxlo_out][0],0, memset(&array3d[nzlo_out][nylo_out][nxlo_out][0],0,
ngridout*nvalues*sizeof(double)); ngridout*nvalues*sizeof(double));
if (modeatom) if (modeatom)
memset(&count3d[nzlo_out][nylo_out][nxlo_out],0,ngridout*sizeof(double)); memset(&count3d[nzlo_out][nylo_out][nxlo_out],0,
ngridout*sizeof(double));
}
}
/* ----------------------------------------------------------------------
sum sample grid values to Nfreq epoch grids, just for owned grid cells
if ATOM mode, also sum per-cell counts
------------------------------------------------------------------------- */
void FixAveGrid::sum_sample_to_epoch()
{
int ix,iy,iz,m;
if (!ngridout) return;
if (dimension == 2) {
if (nvalues == 1) {
for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++)
vec2d_epoch[iy][ix] += vec2d_sample[iy][ix];
} else {
for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++)
for (m = 0; m <= nvalues; m++)
array2d_epoch[iy][ix][m] += array2d_sample[iy][ix][m];
}
if (modeatom) count2d_epoch[iy][ix] += count2d_sample[iy][ix];
} else {
if (nvalues == 1) {
for (iz = nylo_in; iz <= nyhi_in; iz++)
for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++)
vec3d_epoch[iz][iy][ix] += vec3d_sample[iz][iy][ix];
} else {
for (iz = nylo_in; iz <= nyhi_in; iz++)
for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++)
for (m = 0; m <= nvalues; m++)
array3d_epoch[iz][iy][ix][m] += array3d_sample[iz][iy][ix][m];
}
if (modeatom) count3d_epoch[iz][iy][ix] += count3d_sample[iz][iy][ix];
} }
} }
@ -1313,13 +1444,13 @@ void FixAveGrid::pack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *lis
m = 0; m = 0;
if (dimension == 2) { if (dimension == 2) {
count = &count2d[nylo_out][nxlo_out]; count = &count2d_sample[nylo_out][nxlo_out];
if (nvalues == 1) data = &vec2d[nylo_out][nxlo_out]; if (nvalues == 1) data = &vec2d_sample[nylo_out][nxlo_out];
else data = &array2d[nylo_out][nxlo_out][0]; else data = &array2d_sample[nylo_out][nxlo_out][0];
} else if (dimension == 3) { } else if (dimension == 3) {
count = &count3d[nzlo_out][nylo_out][nxlo_out]; count = &count3d_sample[nzlo_out][nylo_out][nxlo_out];
if (nvalues == 1) data = &vec3d[nzlo_out][nylo_out][nxlo_out]; if (nvalues == 1) data = &vec3d_sample[nzlo_out][nylo_out][nxlo_out];
else data = &array3d[nzlo_out][nylo_out][nxlo_out][0]; else data = &array3d_sample[nzlo_out][nylo_out][nxlo_out][0];
} }
if (nvalues == 1) { if (nvalues == 1) {
@ -1351,13 +1482,13 @@ void FixAveGrid::unpack_reverse_grid(int /*flag*/, void *vbuf, int nlist, int *l
m = 0; m = 0;
if (dimension == 2) { if (dimension == 2) {
count = &count2d[nylo_out][nxlo_out]; count = &count2d_sample[nylo_out][nxlo_out];
if (nvalues == 1) data = &vec2d[nylo_out][nxlo_out]; if (nvalues == 1) data = &vec2d_sample[nylo_out][nxlo_out];
else data = &array2d[nylo_out][nxlo_out][0]; else data = &array2d_sample[nylo_out][nxlo_out][0];
} else if (dimension == 3) { } else if (dimension == 3) {
count = &count3d[nzlo_out][nylo_out][nxlo_out]; count = &count3d_sample[nzlo_out][nylo_out][nxlo_out];
if (nvalues == 1) data = &vec3d[nzlo_out][nylo_out][nxlo_out]; if (nvalues == 1) data = &vec3d_sample[nzlo_out][nylo_out][nxlo_out];
else data = &array3d[nzlo_out][nylo_out][nxlo_out][0]; else data = &array3d_sample[nzlo_out][nylo_out][nxlo_out][0];
} }
if (nvalues == 1) { if (nvalues == 1) {

13
src/fix_ave_grid.h
View File

@ -74,6 +74,14 @@ class FixAveGrid : public Fix {
int ngridout; int ngridout;
double shift; double shift;
double **vec2d_sample,***vec3d_sample;
double ***array2d_sample,****array3d_sample;
double **count2d_sample,***count3d_sample;
double **vec2d_epoch,***vec3d_epoch;
double ***array2d_epoch,****array3d_epoch;
double **count2d_epoch,***count3d_epoch;
double **vec2d,***vec3d; double **vec2d,***vec3d;
double ***array2d,****array3d; double ***array2d,****array3d;
double **count2d,***count3d; double **count2d,***count3d;
@ -87,7 +95,10 @@ class FixAveGrid : public Fix {
void atom2grid(); void atom2grid();
void grid2grid(); void grid2grid();
void zero_grid(); void zero_sample();
void zero_epoch();
void zero_output();
void sum_sample_to_epoch();
bigint nextvalid(); bigint nextvalid();
}; };