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whitespace fixes

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This commit is contained in:
Axel Kohlmeyer
2022-08-17 10:15:30 -04:00
parent 9109677eb3
commit 7a0636ca0c
14 changed files with 202 additions and 202 deletions
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160
src/fix_ave_grid.cpp
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@ -51,8 +51,8 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
which(nullptr), argindex(nullptr), ids(nullptr),
value2index(nullptr), value2grid(nullptr), value2data(nullptr),
grid2d(nullptr), grid3d(nullptr),
grid_buf1(nullptr), grid_buf2(nullptr),
grid2d(nullptr), grid3d(nullptr),
grid_buf1(nullptr), grid_buf2(nullptr),
vec2d(nullptr), array2d(nullptr), vec3d(nullptr), array3d(nullptr),
count2d(nullptr), count3d(nullptr)
{
@ -141,7 +141,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
} else {
ArgInfo argi(arg[iarg]);
if (argi.get_type() == ArgInfo::NONE) break;
if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1))
error->all(FLERR,"Invalid fix ave/grid command");
@ -164,7 +164,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
if (nvalues == 0) error->all(FLERR,"No values in fix ave/grid command");
if (modeatom && modegrid)
if (modeatom && modegrid)
error->all(FLERR,"Fix ave/grid cannot operate on per-atom and "
"per-grid values");
@ -235,12 +235,12 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nvalues; i++) delete [] earg[i];
memory->sfree(earg);
}
// setup and error check
// for fix inputs, check that fix frequency is acceptable
dimension = domain->dimension;
if (nevery <= 0 || nrepeat <= 0 || pergrid_freq <= 0)
error->all(FLERR,"Illegal fix ave/grid command");
if (pergrid_freq % nevery || nrepeat*nevery > pergrid_freq)
@ -253,7 +253,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
if (biasflag) {
tbias = modify->get_compute_by_id(id_bias);
if (!tbias)
if (!tbias)
error->all(FLERR,"Could not find compute ID for temperature bias");
if (tbias->tempflag == 0)
error->all(FLERR,"Bias compute does not calculate temperature");
@ -261,9 +261,9 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Bias compute does not calculate a velocity bias");
}
if (normflag != ALL)
if (normflag != ALL)
error->all(FLERR,"Fix ave/grid norm all is required for now");
if (normflag != ONE)
if (normflag != ONE)
error->all(FLERR,"Fix ave/grid ave one is required for now");
// error checks for ATOM mode
@ -305,7 +305,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
if (nevery % modify->fix[ifix]->peratom_freq)
error->all(FLERR,
"Fix for fix ave/atom not computed at compatible time");
} else if (which[i] == ArgInfo::VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
@ -329,7 +329,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
strcpy(ids[i],idcompute);
Compute *icompute = modify->get_compute_by_id(idcompute);
if (!icompute)
if (!icompute)
error->all(FLERR,"Could not find fix ave/grid compute ID: {}",
idcompute);
if (icompute->pergrid_flag == 0)
@ -339,14 +339,14 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
int dim;
int igrid = icompute->get_grid_by_name(gname,dim);
if (igrid < 0)
if (igrid < 0)
error->all(FLERR,
"Fix ave/grid compute {} does not recognize grid name {}",
idcompute,gname);
int ncol;
int idata = icompute->get_griddata_by_name(igrid,dname,ncol);
if (idata < 0)
if (idata < 0)
error->all(FLERR,
"Fix ave/grid compute {} does not recognize data name {}",
idcompute,dname);
@ -355,7 +355,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix ave/grid compute {} data {} is not per-grid vector",
idcompute,dname);
if (argindex[i] && ncol == 0)
if (argindex[i] && ncol == 0)
error->all(FLERR,
"Fix ave/grid compute {} data {} is not per-grid array",
idcompute,dname);
@ -363,9 +363,9 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix ave/grid compute {} array {} is accessed out-of-range",
idcompute,dname);
value2grid[i] = igrid;
value2data[i] = idata;
value2grid[i] = igrid;
value2data[i] = idata;
delete [] idcompute;
delete [] gname;
@ -391,14 +391,14 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
int dim;
int igrid = ifix->get_grid_by_name(gname,dim);
if (igrid < 0)
if (igrid < 0)
error->all(FLERR,
"Fix ave/grid compute {} does not recognize grid name {}",
idfix,gname);
int ncol;
int idata = ifix->get_griddata_by_name(igrid,dname,ncol);
if (idata < 0)
if (idata < 0)
error->all(FLERR,
"Fix ave/grid compute {} does not recognize data name {}",
idfix,dname);
@ -407,7 +407,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix ave/grid compute {} data {} is not per-grid vector",
idfix,dname);
if (argindex[i] && ncol == 0)
if (argindex[i] && ncol == 0)
error->all(FLERR,
"Fix ave/grid compute {} data {} is not per-grid array",
idfix,dname);
@ -415,9 +415,9 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,
"Fix ave/grid compute {} array {} is accessed out-of-range",
idfix,dname);
value2grid[i] = igrid;
value2data[i] = idata;
value2grid[i] = igrid;
value2data[i] = idata;
delete [] idfix;
delete [] gname;
@ -442,7 +442,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
grid2d = new Grid2d(lmp, world, nxgrid, nygrid, maxdist, 0, shift,
nxlo_in, nxhi_in, nylo_in, nyhi_in,
nxlo_out, nxhi_out, nylo_out, nyhi_out);
grid2d->setup(ngrid_buf1, ngrid_buf2);
memory->create(grid_buf1, ngrid_buf1, "ave/grid:grid_buf1");
memory->create(grid_buf2, ngrid_buf2, "ave/grid:grid_buf2");
@ -450,41 +450,41 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1);
if (nvalues == 1)
memory->create2d_offset(vec2d, nylo_out, nyhi_out, nxlo_out, nxhi_out,
memory->create2d_offset(vec2d, nylo_out, nyhi_out, nxlo_out, nxhi_out,
"ave/grid:vec2d");
else
memory->create3d_offset_last(array2d, nylo_out, nyhi_out, nxlo_out,
nxhi_out, nvalues, "ave/grid:array2d");
if (modeatom)
memory->create2d_offset(count2d, nylo_out, nyhi_out, nxlo_out, nxhi_out,
if (modeatom)
memory->create2d_offset(count2d, nylo_out, nyhi_out, nxlo_out, nxhi_out,
"ave/grid:count2d");
} else {
grid3d = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid, maxdist, 0, shift,
nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in,
nxlo_out, nxhi_out, nylo_out, nyhi_out,
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(ngrid_buf1, ngrid_buf2);
memory->create(grid_buf1, ngrid_buf1, "ave/grid:grid_buf1");
memory->create(grid_buf2, ngrid_buf2, "ave/grid:grid_buf2");
ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) *
ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) *
(nzhi_out - nzlo_out + 1);
if (nvalues == 1)
memory->create3d_offset(vec3d, nzlo_out, nzhi_out, nylo_out,
nyhi_out, nxlo_out, nxhi_out,
memory->create3d_offset(vec3d, nzlo_out, nzhi_out, nylo_out,
nyhi_out, nxlo_out, nxhi_out,
"ave/grid:vec3d");
else
memory->create4d_offset_last(array3d, nzlo_out, nzhi_out, nylo_out,
nyhi_out, nxlo_out, nxhi_out, nvalues,
memory->create4d_offset_last(array3d, nzlo_out, nzhi_out, nylo_out,
nyhi_out, nxlo_out, nxhi_out, nvalues,
"ave/grid:array3d");
if (modeatom)
memory->create3d_offset(count3d, nzlo_out, nzhi_out, nylo_out,
nyhi_out, nxlo_out, nxhi_out,
memory->create3d_offset(count3d, nzlo_out, nzhi_out, nylo_out,
nyhi_out, nxlo_out, nxhi_out,
"ave/grid:vec3d");
}
@ -591,9 +591,9 @@ void FixAveGrid::init()
Fix *fix;
Grid2d *grid2d;
Grid3d *grid3d;
int nxtmp,nytmp,nztmp;
for (int m = 0; m < nvalues; m++) {
if (dimension == 2) {
if (which[m] == ArgInfo::COMPUTE) {
@ -604,7 +604,7 @@ void FixAveGrid::init()
grid2d = (Grid2d *) fix->get_grid_by_index(value2grid[m]);
}
grid2d->get_size(nxtmp,nytmp);
if (nxtmp != nxgrid || nytmp != nygrid)
if (nxtmp != nxgrid || nytmp != nygrid)
error->all(FLERR,"Fix ave/grid value grid sizes do not match");
} else {
@ -688,18 +688,18 @@ void FixAveGrid::end_of_step()
// nvalues + 1 more for atom count
if (modeatom) {
if (dimension == 2)
if (dimension == 2)
grid2d->reverse_comm(Grid2d::FIX,this,nvalues+1,sizeof(double),0,
grid_buf1,grid_buf2,MPI_DOUBLE);
else
else
grid3d->reverse_comm(Grid3d::FIX,this,nvalues+1,sizeof(double),0,
grid_buf1,grid_buf2,MPI_DOUBLE);
}
// just return if this proc owns no grid points
if (ngridout == 0) return;
// average the final results across Nrepeat samples
// for ATOM mode, result = total_value / total_count
// exception is DENSITY_NUMBER:
@ -734,11 +734,11 @@ void FixAveGrid::end_of_step()
for (ix = nxlo_in; ix <= nxhi_in; ix++) {
count = count2d[iy][ix];
if (count) {
if (which[0] == ArgInfo::DENSITY_NUMBER)
if (which[0] == ArgInfo::DENSITY_NUMBER)
norm = 1.0 / (binvol * repeat);
else if (which[0] == ArgInfo::DENSITY_MASS)
else if (which[0] == ArgInfo::DENSITY_MASS)
norm = mv2d / (binvol * nrepeat);
else if (which[0] == ArgInfo::TEMPERATURE)
else if (which[0] == ArgInfo::TEMPERATURE)
norm = mvv2e /((repeat*cdof + adof*count) * boltz);
else
norm = 1.0/count;
@ -753,11 +753,11 @@ void FixAveGrid::end_of_step()
if (count) {
invcount = 1.0/count;
for (m = 0; m <= nvalues; m++) {
if (which[m] == ArgInfo::DENSITY_NUMBER)
if (which[m] == ArgInfo::DENSITY_NUMBER)
norm = 1.0 / (binvol * repeat);
else if (which[m] == ArgInfo::DENSITY_MASS)
else if (which[m] == ArgInfo::DENSITY_MASS)
norm = mv2d / (binvol * nrepeat);
else if (which[m] == ArgInfo::TEMPERATURE)
else if (which[m] == ArgInfo::TEMPERATURE)
norm = mvv2e /((repeat*cdof + adof*count) * boltz);
else
norm = 1.0/count;
@ -774,11 +774,11 @@ void FixAveGrid::end_of_step()
for (ix = nxlo_in; ix <= nxhi_in; ix++) {
count = count3d[iz][iy][ix];
if (count) {
if (which[0] == ArgInfo::DENSITY_NUMBER)
if (which[0] == ArgInfo::DENSITY_NUMBER)
norm = 1.0 / (binvol * repeat);
else if (which[0] == ArgInfo::DENSITY_MASS)
else if (which[0] == ArgInfo::DENSITY_MASS)
norm = mv2d / (binvol * nrepeat);
else if (which[0] == ArgInfo::TEMPERATURE)
else if (which[0] == ArgInfo::TEMPERATURE)
norm = mvv2e /((repeat*cdof + adof*count) * boltz);
else
norm = 1.0/count;
@ -794,11 +794,11 @@ void FixAveGrid::end_of_step()
if (count) {
invcount = 1.0/count;
for (m = 0; m <= nvalues; m++) {
if (which[m] == ArgInfo::DENSITY_NUMBER)
if (which[m] == ArgInfo::DENSITY_NUMBER)
norm = 1.0 / (binvol * repeat);
else if (which[m] == ArgInfo::DENSITY_MASS)
else if (which[m] == ArgInfo::DENSITY_MASS)
norm = mv2d / (binvol * nrepeat);
else if (which[m] == ArgInfo::TEMPERATURE)
else if (which[m] == ArgInfo::TEMPERATURE)
norm = mvv2e /((repeat*cdof + adof*count) * boltz);
else
norm = 1.0/count;
@ -836,7 +836,7 @@ void FixAveGrid::end_of_step()
for (iy = nylo_in; iy <= nyhi_in; iy++)
for (ix = nxlo_in; ix <= nxhi_in; ix++)
for (m = 0; m <= nvalues; m++)
array3d[iz][iy][ix][m] *= invrepeat;
array3d[iz][iy][ix][m] *= invrepeat;
}
}
}
@ -871,7 +871,7 @@ void FixAveGrid::atom2grid()
double dxinv = nxgrid/prd[0];
double dyinv = nygrid/prd[1];
double dzinv = nzgrid/prd[2];
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -956,7 +956,7 @@ void FixAveGrid::atom2grid()
for (m = 0; m < nvalues; m++) {
n = value2index[m];
j = argindex[m];
// V,F adds velocity,force to value
if (which[m] == ArgInfo::V || which[m] == ArgInfo::F) {
@ -964,7 +964,7 @@ void FixAveGrid::atom2grid()
double **attribute;
if (which[m] == ArgInfo::V) attribute = atom->v;
else if (which[m] == ArgInfo::F) attribute = atom->f;
if (dimension == 2) {
if (nvalues == 1) {
for (i = 0; i < nlocal; i++) {
@ -988,14 +988,14 @@ void FixAveGrid::atom2grid()
array3d[bin[i][0]][bin[i][1]][bin[i][2]][m] += attribute[i][j];
}
}
// DENSITY_NUMBER adds 1 to value
// DENSITY_MASS or MASS adds mass to value
} else if ((which[m] == ArgInfo::DENSITY_NUMBER) ||
(which[m] == ArgInfo::DENSITY_MASS) ||
} else if ((which[m] == ArgInfo::DENSITY_NUMBER) ||
(which[m] == ArgInfo::DENSITY_MASS) ||
(which[m] == ArgInfo::MASS)) {
int *type = atom->type;
double *mass = atom->mass;
double *rmass = atom->rmass;
@ -1106,7 +1106,7 @@ void FixAveGrid::atom2grid()
} else if (which[m] == ArgInfo::COMPUTE || which[m] == ArgInfo::FIX ||
which[m] == ArgInfo::VARIABLE) {
double *ovector,**oarray;
if (which[m] == ArgInfo::COMPUTE) {
Compute *compute = modify->compute[n];
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
@ -1166,7 +1166,7 @@ void FixAveGrid::atom2grid()
if (!skip[i])
vec3d[bin[i][0]][bin[i][1]][bin[i][2]] += ovector[i];
}
} else {
} else {
int jm1 = j - 1;
for (i = 0; i < nlocal; i++) {
if (!skip[i])
@ -1207,10 +1207,10 @@ void FixAveGrid::grid2grid()
n = value2index[m];
j = argindex[m];
int idata = value2data[m];
Compute *compute;
Fix *fix;
if (which[m] == ArgInfo::COMPUTE) {
compute = modify->compute[n];
if (!(compute->invoked_flag & Compute::INVOKED_PERGRID)) {
@ -1222,17 +1222,17 @@ void FixAveGrid::grid2grid()
if (dimension == 2) {
double **ovec2d,***oarray2d;
if (which[m] == ArgInfo::COMPUTE) {
if (j == 0)
if (j == 0)
ovec2d = (double **) compute->get_griddata_by_index(idata);
else
oarray2d = (double ***) compute->get_griddata_by_index(idata);
} else {
if (j == 0)
if (j == 0)
ovec2d = (double **) fix->get_griddata_by_index(idata);
else
else
oarray2d = (double ***) fix->get_griddata_by_index(idata);
}
if (nvalues == 1) {
if (j == 0) {
for (iy = nylo_in; iy <= nyhi_in; iy++)
@ -1256,18 +1256,18 @@ void FixAveGrid::grid2grid()
array2d[iy][ix][m] += oarray2d[iy][ix][jm1];
}
}
} else {
double ***ovec3d,****oarray3d;
if (which[m] == ArgInfo::COMPUTE) {
if (j == 0)
if (j == 0)
ovec3d = (double ***) compute->get_griddata_by_index(idata);
else
else
oarray3d = (double ****) compute->get_griddata_by_index(idata);
} else {
if (j == 0) {
ovec3d = (double ***) fix->get_griddata_by_index(idata);
} else
} else
oarray3d = (double ****) fix->get_griddata_by_index(idata);
}
@ -1316,11 +1316,11 @@ void FixAveGrid::zero_grid()
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)
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));
memset(&vec3d[nzlo_out][nylo_out][nxlo_out],0,ngridout*sizeof(double));
else
memset(&array3d[nzlo_out][nylo_out][nxlo_out][0],0,
ngridout*nvalues*sizeof(double));