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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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2
doc/src/Howto_grid.rst
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@ -77,7 +77,7 @@ syntax:
The prefix "c_" or "f_" refers to the ID of the compute or fix. Gname
is the name of the grid, which is assigned by the compute or fix.
Dname is the name of the data field, which is also assigned by the
compute or fix.
compute or fix.
If the data field is a per-grid vector (one value per grid point),
then no brackets are used to access the values. If the data field is

6
doc/src/Howto_output.rst
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@ -209,7 +209,7 @@ density (mass or number) or atom attributes such as position,
velocity, force. They can also be per-atom quantities calculated by a
:doc:`compute <compute>`, by a :doc:`fix <fix>`, or by an atom-style
:doc:`variable <variable>`. The chunk-averaged output of this fix is
global and can also be used as input to other output commands.
global and can also be used as input to other output commands.
Note that the :doc:`fix ave/grid <fix_ave_grid>` command can also
average the same per-atom quantities within spatial bins, but it does
@ -307,7 +307,7 @@ command, including per-atom quantities calculated by a :doc:`compute
output commands.
The :doc:`fix ave/grid <fix_ave_grid>` command performs time-averaging
of either per-atom or per-grid data.
of either per-atom or per-grid data.
For per-atom data it performs averaging for the atoms within each grid
cell, similar to the :doc:`fix ave/chunk <fix_ave_chunk>` command when
@ -315,7 +315,7 @@ its chunks are defined as regular 2d or 3d bins. The per-atom
quantities can be atom density (mass or number) or atom attributes
such as position, velocity, force. They can also be per-atom
quantities calculated by a :doc:`compute <compute>`, by a :doc:`fix
<fix>`, or by an atom-style :doc:`variable <variable>`.
<fix>`, or by an atom-style :doc:`variable <variable>`.
The chief difference between the :doc:`fix ave/grid <fix_ave_grid>`
and :doc:`fix ave/chunk <fix_ave_chunk>` commands when used in this

2
doc/src/fix_ave_grid.rst
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@ -152,7 +152,7 @@ evaluation of an atom-style :doc:`variable <variable>`. In the latter
cases, the compute, fix, or variable must produce a per-atom quantity,
not a global quantity. Note that the :doc:`compute property/atom
<compute_property_atom>` command provides access to any attribute
defined and stored by atoms.
defined and stored by atoms.
The per-atom values of each input vector are summed and averaged
independently of the per-atom values in other input vectors.

10
src/EXTRA-FIX/fix_ttm_grid.cpp
View File

@ -62,7 +62,7 @@ FixTTMGrid::FixTTMGrid(LAMMPS *lmp, int narg, char **arg) :
if (outfile) error->all(FLERR,"Fix ttm/grid does not support outfile option - "
"use dump grid instead");
*/
skin_original = neighbor->skin;
}
@ -456,12 +456,12 @@ void FixTTMGrid::allocate_grid()
double maxdist = 0.5 * neighbor->skin;
grid = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid, maxdist, 1, SHIFT,
nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in,
nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in,
nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out);
ngridown = (nxhi_in - nxlo_in + 1) * (nyhi_in - nylo_in + 1) *
ngridown = (nxhi_in - nxlo_in + 1) * (nyhi_in - nylo_in + 1) *
(nzhi_in - nzlo_in + 1);
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);
// setup grid communication and allocate grid data structs
@ -563,7 +563,7 @@ void FixTTMGrid::restart(char *buf)
// communicate new T_electron values to ghost grid points
grid->forward_comm(Grid3d::FIX, this, 1, sizeof(double), 0,
grid->forward_comm(Grid3d::FIX, this, 1, sizeof(double), 0,
grid_buf1, grid_buf2, MPI_DOUBLE);
}

2
src/KSPACE/fix_tune_kspace.cpp
View File

@ -283,7 +283,7 @@ void FixTuneKspace::update_kspace_style(const std::string &new_kspace_style,
// re-init neighbor list
// probably only needed when redefining the pair style
// should happen after pair->init() to get pair style
// should happen after pair->init() to get pair style
// neighbor list request registered
neighbor->init();

50
src/compute_property_grid.cpp
View File

@ -32,8 +32,8 @@ enum { UNSCALED, SCALED };
/* ---------------------------------------------------------------------- */
ComputePropertyGrid::ComputePropertyGrid(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), pack_choice(nullptr),
grid2d(nullptr), grid3d(nullptr),
Compute(lmp, narg, arg), pack_choice(nullptr),
grid2d(nullptr), grid3d(nullptr),
vec2d(nullptr), array2d(nullptr), vec3d(nullptr), array3d(nullptr)
{
if (narg < 7) error->all(FLERR, "Illegal compute property/grid command");
@ -46,12 +46,12 @@ ComputePropertyGrid::ComputePropertyGrid(LAMMPS *lmp, int narg, char **arg) :
nygrid = utils::inumeric(FLERR,arg[4],false,lmp);
nzgrid = utils::inumeric(FLERR,arg[5],false,lmp);
if (dimension == 2 && nzgrid != 1)
if (dimension == 2 && nzgrid != 1)
error->all(FLERR,"Compute property/grid for 2d requires nz = 1");
if (nxgrid <= 0 || nygrid <= 0 || nzgrid <= 0)
if (nxgrid <= 0 || nygrid <= 0 || nzgrid <= 0)
error->all(FLERR, "Illegal compute property/grid command");
nvalues = narg - 6;
pack_choice = new FnPtrPack[nvalues];
@ -66,7 +66,7 @@ ComputePropertyGrid::ComputePropertyGrid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg], "iy") == 0) {
pack_choice[jarg] = &ComputePropertyGrid::pack_indices<1>;
} else if (strcmp(arg[iarg], "iz") == 0) {
if (dimension == 2)
if (dimension == 2)
error->all(FLERR,"Compute property/grid for 2d cannot use z coord");
pack_choice[jarg] = &ComputePropertyGrid::pack_indices<2>;
@ -75,7 +75,7 @@ ComputePropertyGrid::ComputePropertyGrid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg], "y") == 0) {
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<LOW,UNSCALED,1>;
} else if (strcmp(arg[iarg], "z") == 0) {
if (dimension == 2)
if (dimension == 2)
error->all(FLERR,"Compute property/grid for 2d cannot use z coord");
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<LOW,UNSCALED,2>;
@ -84,16 +84,16 @@ ComputePropertyGrid::ComputePropertyGrid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg], "ys") == 0) {
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<LOW,SCALED,1>;
} else if (strcmp(arg[iarg], "zs") == 0) {
if (dimension == 2)
if (dimension == 2)
error->all(FLERR,"Compute property/grid for 2d cannot use z coord");
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<LOW,SCALED,2>;
} else if (strcmp(arg[iarg], "xc") == 0) {
} else if (strcmp(arg[iarg], "xc") == 0) {
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<CTR,UNSCALED,0>;
} else if (strcmp(arg[iarg], "yc") == 0) {
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<CTR,UNSCALED,1>;
} else if (strcmp(arg[iarg], "zc") == 0) {
if (dimension == 2)
if (dimension == 2)
error->all(FLERR,"Compute property/grid for 2d cannot use z coord");
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<CTR,UNSCALED,2>;
@ -102,7 +102,7 @@ ComputePropertyGrid::ComputePropertyGrid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg], "ysc") == 0) {
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<CTR,SCALED,1>;
} else if (strcmp(arg[iarg], "zsc") == 0) {
if (dimension == 2)
if (dimension == 2)
error->all(FLERR,"Compute property/grid for 2d cannot use z coord");
pack_choice[jarg] = &ComputePropertyGrid::pack_coords<CTR,SCALED,2>;
@ -243,27 +243,27 @@ void ComputePropertyGrid::allocate_grid()
nxlo_in, nxhi_in, nylo_in, nyhi_in,
nxlo_out, nxhi_out, nylo_out, nyhi_out);
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,
"property/grid:vec2d");
else
memory->create3d_offset_last(array2d, nylo_out, nyhi_out, nxlo_out,
nxhi_out, nvalues, "property/grid:array2d");
ngridout = (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1);
} else {
grid3d = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid, 0.0, 0, 0.0,
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);
if (nvalues == 1)
memory->create3d_offset(vec3d, nzlo_out, nzhi_out, nylo_out,
memory->create3d_offset(vec3d, nzlo_out, nzhi_out, nylo_out,
nyhi_out, nxlo_out,
nxhi_out, "property/grid:vec3d");
else
memory->create4d_offset_last(array3d, nzlo_out, nzhi_out, nylo_out,
memory->create4d_offset_last(array3d, nzlo_out, nzhi_out, nylo_out,
nyhi_out, nxlo_out,
nxhi_out, nvalues, "property/grid:array3d");
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);
}
}
@ -331,7 +331,7 @@ template <int IDIM> void ComputePropertyGrid::pack_indices(int n)
if (nvalues == 0) {
for (int iy = nylo_in; iy <= nyhi_in; iy++)
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
if (IDIM == 0) vec2d[iy][ix] = ix + 1;
if (IDIM == 0) vec2d[iy][ix] = ix + 1;
if (IDIM == 1) vec2d[iy][ix] = iy + 1;
}
} else {
@ -368,7 +368,7 @@ template <int IDIM> void ComputePropertyGrid::pack_indices(int n)
via templating
------------------------------------------------------------------------- */
template <int POS, int MODE, int IDIM>
template <int POS, int MODE, int IDIM>
void ComputePropertyGrid::pack_coords(int n)
{
double boxlo,delta;
@ -401,7 +401,7 @@ void ComputePropertyGrid::pack_coords(int n)
if (IDIM == 1) vec2d[iy][ix] = boxlo + (iy+0.5)*delta;
}
}
} else {
for (int iy = nylo_in; iy <= nyhi_in; iy++)
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
@ -423,7 +423,7 @@ void ComputePropertyGrid::pack_coords(int n)
double dx = 1.0/nxgrid;
double dy = 1.0/nygrid;
lamda[2] = 0.0;
if (nvalues == 0) {
for (int iy = nylo_in; iy <= nyhi_in; iy++) {
lamda[1] = iy*dy;
@ -434,7 +434,7 @@ void ComputePropertyGrid::pack_coords(int n)
if (IDIM == 1) vec2d[iy][ix] = xone[1];
}
}
} else {
for (int iy = nylo_in; iy <= nyhi_in; iy++) {
lamda[1] = iy*dy;
@ -450,7 +450,7 @@ void ComputePropertyGrid::pack_coords(int n)
// 3d grid
} else if (dimension == 3) {
} else if (dimension == 3) {
// for coords which are orthogonal OR scaled
@ -504,7 +504,7 @@ void ComputePropertyGrid::pack_coords(int n)
double dx = 1.0/nxgrid;
double dy = 1.0/nygrid;
double dz = 1.0/nzgrid;
if (nvalues == 0) {
for (int iz = nzlo_in; iz <= nzhi_in; iz++) {
lamda[2] = iz*dz;

122
src/dump_grid.cpp
View File

@ -41,8 +41,8 @@ enum{COMPUTE,FIX};
/* ---------------------------------------------------------------------- */
DumpGrid::DumpGrid(LAMMPS *lmp, int narg, char **arg) :
Dump(lmp, narg, arg), idregion(nullptr), earg(nullptr), vtype(nullptr),
vformat(nullptr), columns(nullptr), columns_default(nullptr),
Dump(lmp, narg, arg), idregion(nullptr), earg(nullptr), vtype(nullptr),
vformat(nullptr), columns(nullptr), columns_default(nullptr),
field2index(nullptr), field2grid(nullptr), field2data(nullptr),
argindex(nullptr), id_compute(nullptr), compute(nullptr),
id_fix(nullptr), fix(nullptr), pack_choice(nullptr)
@ -155,7 +155,7 @@ DumpGrid::~DumpGrid()
delete[] field2grid;
delete[] field2data;
delete[] argindex;
delete[] idregion;
for (int i = 0; i < ncompute; i++) delete[] id_compute[i];
@ -255,13 +255,13 @@ void DumpGrid::init_style()
for (i = 0; i < ncompute; i++) {
compute[i] = modify->get_compute_by_id(id_compute[i]);
if (!compute[i])
if (!compute[i])
error->all(FLERR,"Could not find dump grid compute ID {}",id_compute[i]);
}
for (i = 0; i < nfix; i++) {
fix[i] = modify->get_fix_by_id(id_fix[i]);
if (!fix[i])
if (!fix[i])
error->all(FLERR,"Could not find dump grid fix ID {}", id_fix[i]);
}
@ -271,9 +271,9 @@ void DumpGrid::init_style()
Fix *ifix;
Grid2d *grid2d;
Grid3d *grid3d;
int nxtmp,nytmp,nztmp;
for (int i = 0; i < nfield; i++) {
if (dimension == 2) {
if (field2source[i] == COMPUTE) {
@ -286,7 +286,7 @@ void DumpGrid::init_style()
if (i == 0) grid2d->get_size(nxgrid,nygrid);
else {
grid2d->get_size(nxtmp,nytmp);
if (nxtmp != nxgrid || nytmp != nygrid)
if (nxtmp != nxgrid || nytmp != nygrid)
error->all(FLERR,"Dump grid field grid sizes do not match");
}
@ -513,18 +513,18 @@ int DumpGrid::count()
if (dimension == 2) {
if (field2source[0] == COMPUTE)
grid2d = (Grid2d *)
grid2d = (Grid2d *)
compute[field2index[0]]->get_grid_by_index(field2grid[0]);
else if (field2source[0] == FIX)
grid2d = (Grid2d *)
grid2d = (Grid2d *)
fix[field2index[0]]->get_grid_by_index(field2grid[0]);
grid2d->get_bounds(nxlo_in,nxhi_in,nylo_in,nyhi_in);
} else {
if (field2source[0] == COMPUTE)
grid3d = (Grid3d *)
grid3d = (Grid3d *)
compute[field2index[0]]->get_grid_by_index(field2grid[0]);
else if (field2source[0] == FIX)
grid3d = (Grid3d *)
grid3d = (Grid3d *)
fix[field2index[0]]->get_grid_by_index(field2grid[0]);
grid3d->get_bounds(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in);
}
@ -550,11 +550,11 @@ int DumpGrid::count()
}
// return count of grid points I own
int ngrid;
if (dimension == 2)
if (dimension == 2)
ngrid = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1);
else
else
ngrid = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * (nzhi_in-nzlo_in+1);
return ngrid;
@ -674,43 +674,43 @@ int DumpGrid::parse_fields(int narg, char **arg)
auto name = argi.get_name();
Compute *icompute = nullptr;
Fix *ifix = nullptr;
switch (argi.get_type()) {
case ArgInfo::UNKNOWN: {
error->all(FLERR,"Invalid attribute in dump grid command");
} break;
// compute value = c_ID
// if no trailing [], then arg is set to 0, else arg is int between []
case ArgInfo::COMPUTE: {
if (dimension == 2) pack_choice[iarg] = &DumpGrid::pack_grid2d;
if (dimension == 2) pack_choice[iarg] = &DumpGrid::pack_grid2d;
else pack_choice[iarg] = &DumpGrid::pack_grid3d;
vtype[iarg] = Dump::DOUBLE;
field2source[iarg] = COMPUTE;
field2source[iarg] = COMPUTE;
// split name = idcompute:gname:dname into 3 strings
char *idcompute,*gname,*dname;
utils::grid_parse(FLERR,name,idcompute,gname,dname,error);
icompute = modify->get_compute_by_id(idcompute);
if (!icompute)
if (!icompute)
error->all(FLERR,"Could not find dump grid compute ID: {}",idcompute);
if (icompute->pergrid_flag == 0)
error->all(FLERR,"Dump grid compute {} does not compute per-grid info",
idcompute);
int dim;
int igrid = icompute->get_grid_by_name(gname,dim);
if (igrid < 0)
if (igrid < 0)
error->all(FLERR,"Dump 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,
"Dump grid compute {} does not recognize data name {}",
idcompute,dname);
@ -718,18 +718,18 @@ int DumpGrid::parse_fields(int narg, char **arg)
if (argi.get_dim() == 0 && ncol)
error->all(FLERR,"Dump grid compute {} data {} is not per-grid vector",
idcompute,dname);
if (argi.get_dim() && ncol == 0)
if (argi.get_dim() && ncol == 0)
error->all(FLERR,"Dump grid compute {} data {} is not per-grid array",
idcompute,dname);
if (argi.get_dim() && argi.get_index1() > ncol)
error->all(FLERR,
"Dump grid compute {} array {} is accessed out-of-range",
idcompute,dname);
field2index[iarg] = add_compute(idcompute);
field2grid[iarg] = igrid;
field2data[iarg] = idata;
field2grid[iarg] = igrid;
field2data[iarg] = idata;
delete [] idcompute;
delete [] gname;
@ -744,7 +744,7 @@ int DumpGrid::parse_fields(int narg, char **arg)
if (dimension == 2) pack_choice[iarg] = &DumpGrid::pack_grid2d;
else pack_choice[iarg] = &DumpGrid::pack_grid3d;
vtype[iarg] = Dump::DOUBLE;
field2source[iarg] = FIX;
field2source[iarg] = FIX;
// split name = idfix:gname:dname into 3 strings
@ -761,29 +761,29 @@ int DumpGrid::parse_fields(int narg, char **arg)
int dim;
int igrid = ifix->get_grid_by_name(gname,dim);
if (igrid < 0)
if (igrid < 0)
error->all(FLERR,"Dump grid fix {} 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,"Dump grid fix {} does not recognize data name {}",
idfix,dname);
if (argi.get_dim() == 0 && ncol)
error->all(FLERR,"Dump grid fix {} data {} is not per-grid vector",
idfix,dname);
if (argi.get_dim() > 0 && ncol == 0)
if (argi.get_dim() > 0 && ncol == 0)
error->all(FLERR,"Dump grid fix {} data {} is not per-grid array",
idfix,dname);
if (argi.get_dim() > 0 && argi.get_index1() > ncol)
error->all(FLERR,"Dump grid fix {} array {} is accessed out-of-range",
idfix,dname);
field2index[iarg] = add_fix(idfix);
field2grid[iarg] = igrid;
field2data[iarg] = idata;
field2grid[iarg] = igrid;
field2data[iarg] = idata;
delete [] idfix;
delete [] gname;
@ -792,13 +792,13 @@ int DumpGrid::parse_fields(int narg, char **arg)
} break;
// no match
default: {
return iarg;
} break;
}
}
return narg;
}
@ -936,29 +936,29 @@ void DumpGrid::pack_grid2d(int n)
if (index == 0) {
double **vec2d;
if (field2source[n] == COMPUTE)
vec2d = (double **)
vec2d = (double **)
compute[field2index[n]]->get_griddata_by_index(field2data[n]);
else if (field2source[n] == FIX)
vec2d = (double **)
vec2d = (double **)
fix[field2index[n]]->get_griddata_by_index(field2data[n]);
for (int iy = nylo_in; iy <= nyhi_in; iy++)
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
buf[n] = vec2d[iy][ix];
n += size_one;
buf[n] = vec2d[iy][ix];
n += size_one;
}
} else {
double ***array2d;
if (field2source[n] == COMPUTE)
array2d = (double ***)
array2d = (double ***)
compute[field2index[n]]->get_griddata_by_index(field2data[n]);
else if (field2source[n] == FIX)
array2d = (double ***)
array2d = (double ***)
fix[field2index[n]]->get_griddata_by_index(field2data[n]);
index--;
for (int iy = nylo_in; iy <= nyhi_in; iy++)
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
buf[n] = array2d[iy][ix][index];
n += size_one;
buf[n] = array2d[iy][ix][index];
n += size_one;
}
}
}
@ -972,31 +972,31 @@ void DumpGrid::pack_grid3d(int n)
if (index == 0) {
double ***vec3d;
if (field2source[n] == COMPUTE)
vec3d = (double ***)
vec3d = (double ***)
compute[field2index[n]]->get_griddata_by_index(field2data[n]);
else if (field2source[n] == FIX)
vec3d = (double ***)
vec3d = (double ***)
fix[field2index[n]]->get_griddata_by_index(field2data[n]);
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++) {
buf[n] = vec3d[iz][iy][ix];
n += size_one;
}
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
buf[n] = vec3d[iz][iy][ix];
n += size_one;
}
} else {
double ****array3d;
if (field2source[n] == COMPUTE)
array3d = (double ****)
array3d = (double ****)
compute[field2index[n]]->get_griddata_by_index(field2data[n]);
else if (field2source[n] == FIX)
array3d = (double ****)
array3d = (double ****)
fix[field2index[n]]->get_griddata_by_index(field2data[n]);
index--;
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++) {
buf[n] = array3d[iz][iy][ix][index];
for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
buf[n] = array3d[iz][iy][ix][index];
n += size_one;
}
}
}
}

2
src/fix.h
View File

@ -101,7 +101,7 @@ class Fix : protected Pointers {
int pergrid_flag; // 0/1 if per-grid data is stored
int pergrid_freq; // frequency per-grid data is available at
int extscalar; // 0/1 if global scalar is intensive/extensive
int extvector; // 0/1/-1 if global vector is all int/ext/extlist
int *extlist; // list of 0/1 int/ext for each vec component

160
src/fix_ave_grid.cpp
View File

@ -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));

10
src/grid2d.cpp
View File

@ -125,7 +125,7 @@ Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm,
// error check on size of grid stored by this proc
bigint total = (bigint) (oxhi - oxlo + 1) * (oyhi - oylo + 1);
if (total > MAXSMALLINT)
if (total > MAXSMALLINT)
error->one(FLERR, "Too many owned+ghost grid2d points");
// store grid bounds and proc neighs
@ -883,7 +883,7 @@ void Grid2d::ghost_box_drop(int *box, int *pbc)
------------------------------------------------------------------------- */
void Grid2d::box_drop_grid(int *box, int proclower, int procupper,
int &np, int *plist)
int &np, int *plist)
{
// end recursion when partition is a single proc
// add proclower to plist
@ -899,7 +899,7 @@ void Grid2d::box_drop_grid(int *box, int proclower, int procupper,
// = location in tree that stores this cut
// cut = index of first grid cell in upper partition
// dim = 0,1,2 dimension of cut
int procmid = proclower + (procupper - proclower) / 2 + 1;
int dim = rcbinfo[procmid].dim;
int cut = rcbinfo[procmid].cut;
@ -955,7 +955,7 @@ int Grid2d::ghost_adjacent_tiled()
------------------------------------------------------------------------- */
void Grid2d::forward_comm(int caller, void *ptr, int nper, int nbyte, int which,
void *buf1, void *buf2, MPI_Datatype datatype)
void *buf1, void *buf2, MPI_Datatype datatype)
{
if (layout == REGULAR) {
if (caller == KSPACE)
@ -1060,7 +1060,7 @@ forward_comm_tiled(T *ptr, int nper, int nbyte, int which,
------------------------------------------------------------------------- */
void Grid2d::reverse_comm(int caller, void *ptr, int nper, int nbyte, int which,
void *buf1, void *buf2, MPI_Datatype datatype)
void *buf1, void *buf2, MPI_Datatype datatype)
{
if (layout == REGULAR) {
if (caller == KSPACE)

4
src/grid2d.h
View File

@ -22,12 +22,12 @@ class Grid2d : protected Pointers {
public:
enum { KSPACE = 0, PAIR = 1, FIX = 2 }; // calling classes
Grid2d(class LAMMPS *, MPI_Comm, int, int, double, int, double,
Grid2d(class LAMMPS *, MPI_Comm, int, int, double, int, double,
int &, int &, int &, int &,
int &, int &, int &, int &);
Grid2d(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int);
Grid2d(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int,
int, int, int, int, int);
int, int, int, int, int);
~Grid2d() override;
void get_size(int &, int &);
void get_bounds(int &, int &, int &, int &);

16
src/grid3d.cpp
View File

@ -55,7 +55,7 @@ static constexpr int OFFSET = 16384;
------------------------------------------------------------------------- */
Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm,
int gnx, int gny, int gnz,
int gnx, int gny, int gnz,
double maxdist, int extra, double shift,
int &ixlo, int &ixhi, int &iylo, int &iyhi, int &izlo, int &izhi,
int &oxlo, int &oxhi, int &oylo, int &oyhi, int &ozlo, int &ozhi)
@ -72,7 +72,7 @@ Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm,
ny = gny;
nz = gnz;
ngrid[0] = nx; ngrid[1] = ny; ngrid[2] = nz;
ngrid[0] = nx; ngrid[1] = ny; ngrid[2] = nz;
if (comm->layout == Comm::LAYOUT_TILED) layout = TILED;
else layout = REGULAR;
@ -132,12 +132,12 @@ Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm,
ozlo = MAX(1,ozlo);
ozhi = MIN(gnx-1,ozhi);
}
// error check on size of grid stored by this proc
bigint total = (bigint)
bigint total = (bigint)
(oxhi - oxlo + 1) * (oyhi - oylo + 1) * (ozhi - ozlo + 1);
if (total > MAXSMALLINT)
if (total > MAXSMALLINT)
error->one(FLERR, "Too many owned+ghost grid3d points");
// store grid bounds and proc neighs
@ -186,7 +186,7 @@ Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm,
ny = gny;
nz = gnz;
ngrid[0] = nx; ngrid[1] = ny; ngrid[2] = nz;
ngrid[0] = nx; ngrid[1] = ny; ngrid[2] = nz;
if (comm->layout == Comm::LAYOUT_TILED) layout = TILED;
else layout = REGULAR;
@ -242,7 +242,7 @@ Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm, int flag,
ny = gny;
nz = gnz;
ngrid[0] = nx; ngrid[1] = ny; ngrid[2] = nz;
ngrid[0] = nx; ngrid[1] = ny; ngrid[2] = nz;
if (comm->layout == Comm::LAYOUT_TILED) layout = TILED;
else layout = REGULAR;
@ -380,7 +380,7 @@ void Grid3d::get_size(int &nxgrid, int &nygrid, int &nzgrid)
/* ---------------------------------------------------------------------- */
void Grid3d::get_bounds(int &xlo, int &xhi, int &ylo, int &yhi,
void Grid3d::get_bounds(int &xlo, int &xhi, int &ylo, int &yhi,
int &zlo, int &zhi)
{
xlo = inxlo;

12
src/grid3d.h
View File

@ -22,13 +22,13 @@ class Grid3d : protected Pointers {
public:
enum { KSPACE = 0, PAIR = 1, FIX = 2 }; // calling classes
Grid3d(class LAMMPS *, MPI_Comm, int, int, int, double, int, double,
int &, int &, int &, int &, int &, int &,
Grid3d(class LAMMPS *, MPI_Comm, int, int, int, double, int, double,
int &, int &, int &, int &, int &, int &,
int &, int &, int &, int &, int &, int &);
Grid3d(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int,
Grid3d(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int,
int, int, int, int, int, int);
Grid3d(class LAMMPS *, MPI_Comm, int, int, int, int,
int, int, int, int, int, int, int, int, int, int, int, int,
Grid3d(class LAMMPS *, MPI_Comm, int, int, int, int,
int, int, int, int, int, int, int, int, int, int, int, int,
int, int, int, int, int, int);
~Grid3d() override;
void get_size(int &, int &, int &);
@ -185,7 +185,7 @@ class Grid3d : protected Pointers {
// internal methods
// -------------------------------------------
void store(int, int, int, int, int, int, int, int, int, int, int, int,
void store(int, int, int, int, int, int, int, int, int, int, int, int,
int, int, int, int, int, int, int, int, int, int, int, int);
virtual void setup_regular(int &, int &);
virtual void setup_tiled(int &, int &);

6
src/utils.cpp
View File

@ -771,17 +771,17 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
return ptrs to 3 substrings
------------------------------------------------------------------------- */
void utils::grid_parse(const char *file, int line, const std::string &name,
void utils::grid_parse(const char *file, int line, const std::string &name,
char *&id, char *&gridname, char *&dataname, Error *error)
{
char *copy = strdup(name);
char *ptr1 = strchr(copy,':');
if (!ptr1)
if (!ptr1)
error->all(FLERR,"Grid reference {} does not contain 2 ':' chars",name);
*ptr1 = '\0';
char *ptr2 = strchr(ptr1+1,':');
if (!ptr2)
if (!ptr2)
error->all(FLERR,"Grid reference {} does not contain 2 ':' chars",name);
*ptr2 = '\0';