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more in dump grid

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This commit is contained in:
Steve Plimpton
2022-07-20 13:20:15 -06:00
parent d5113edc87
commit 465ac275db
1 changed files with 97 additions and 20 deletions
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117
src/dump_grid.cpp
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@ -41,7 +41,11 @@ enum{COMPUTE,FIX};
/* ---------------------------------------------------------------------- */
DumpGrid::DumpGrid(LAMMPS *lmp, int narg, char **arg) :
Dump(lmp, narg, arg)
Dump(lmp, narg, arg), idregion(nullptr), earg(nullptr), vtype(nullptr),
vformat(nullptr), columns(nullptr), columns_default(nullptr),
choose(nullptr), dchoose(nullptr), clist(nullptr),
field2index(nullptr), argindex(nullptr), id_compute(nullptr), compute(nullptr),
id_fix(nullptr), fix(nullptr), pack_choice(nullptr)
{
if (narg == 5) error->all(FLERR,"No dump grid arguments specified");
@ -239,18 +243,17 @@ void DumpGrid::init_style()
else write_choice = &DumpGrid::write_lines;
// find current ptr for each compute and fix
// check that fix frequency is acceptable
for (i = 0; i < ncompute; i++) {
compute[i] = modify->get_compute_by_id(id_compute[i]);
if (!compute[i]) error->all(FLERR,"Could not find dump grid compute ID {}",id_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]) error->all(FLERR,"Could not find dump grid fix ID {}", id_fix[i]);
if (nevery % fix[i]->peratom_freq)
error->all(FLERR,"Dump grid and fix not computed at compatible times");
if (!fix[i])
error->all(FLERR,"Could not find dump grid fix ID {}", id_fix[i]);
}
// check validity of region
@ -641,22 +644,79 @@ int DumpGrid::parse_fields(int narg, char **arg)
pack_choice[iarg] = &DumpGrid::pack_compute;
vtype[iarg] = Dump::DOUBLE;
icompute = modify->get_compute_by_id(name);
// name = idcompute:gname:fname, split into 3 strings
char *ptr1 = strchr((char *) name,':');
if (!ptr1)
error->all(FLERR,"Dump grid fix {} does not contain 2 ':' chars");
*ptr1 = '\0';
char *ptr2 = strchr(ptr1+1,':');
if (!ptr2)
error->all(FLERR,"Dump grid fix {} does not contain 2 ':' chars");
*ptr2 = '\0';
int n = strlen(name) + 1;
char *idcompute = new char[n];
strcpy(idfix,name);
n = strlen(ptr1+1) + 1;
char *gname = new char[n];
strcpy(gname,ptr1+1);
n = strlen(ptr2+1) + 1;
char *fname = new char[n];
strcpy(fname,ptr2+1);
*ptr1 = ':';
*ptr2 = ':';
icompute = modify->get_compute_by_id(idcompute);
if (!icompute)
error->all(FLERR,"Could not find dump grid compute ID: {}",name);
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",
name);
/*
if (argi.get_dim() == 0 && icompute->size_pergrid_cols > 0)
error->all(FLERR,"Dump grid compute {} does not calculate per-grid vector",name);
if (argi.get_dim() > 0 && icompute->size_pergrid_cols == 0)
error->all(FLERR,"Dump grid compute {} does not calculate per-grid array",name);
if (argi.get_dim() > 0 && argi.get_index1() > icompute->size_pergrid_cols)
error->all(FLERR,"Dump grid compute {} vector is accessed out-of-range",name);
*/
idcompute);
field2index[iarg] = add_compute(name);
int dim;
void *ggrid = icompute->grid_find_name(gname,dim);
if (!ggrid)
error->all(FLERR,"Dump grid compute {} does not recognize grid name {}",
idcompute,gname);
Grid2d *grid2d;
Grid3d *grid3d;
if (dim == 2) grid2d = (Grid2d *) ggrid;
if (dim == 3) grid3d = (Grid3d *) ggrid;
int ncol;
void *gfield = icompute->grid_find_field(fname,ncol);
if (!gfield)
error->all(FLERR,
"Dump grid compute {} does not recognize field name {}",
idcompute,fname);
if (argi.get_dim() == 0 && ncol)
error->all(FLERR,"Dump grid compute {} field {} is not per-grid vector",
idcompute,fname);
if (argi.get_dim() > 0 && ncol == 0)
error->all(FLERR,"Dump grid compute {} field {} is not per-grid array",
idcompute,fname);
if (argi.get_dim() > 0 && argi.get_index1() > ncol)
error->all(FLERR,
"Dump grid compute {} array {} is accessed out-of-range",
idcompute,fname);
double **vec2d;
double ***vec3d;
double ***array2d;
double ****array3d;
if (ncol == 0) {
if (dim == 2) vec2d = (double **) gfield;
if (dim == 3) vec3d = (double ***) gfield;
} else if (ncol) {
if (dim == 2) array2d = (double ***) gfield;
if (dim == 3) array3d = (double ****) gfield;
}
field2index[iarg] = add_compute(idcompute);
} break;
// fix value = f_ID
@ -690,8 +750,6 @@ int DumpGrid::parse_fields(int narg, char **arg)
*ptr1 = ':';
*ptr2 = ':';
// error check
ifix = modify->get_fix_by_id(idfix);
if (!ifix) error->all(FLERR,"Could not find dump grid fix ID: {}",idfix);
if (ifix->pergrid_flag == 0)
@ -908,6 +966,24 @@ void DumpGrid::pack_fix(int n)
double **array = fix[field2index[n]]->array_atom;
int index = argindex[n];
if (index == 0) {
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;
}
} else {
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];
n += size_one;
}
}
/*
if (index == 0) {
for (int i = 0; i < nchoose; i++) {
buf[n] = vector[clist[i]];
@ -920,5 +996,6 @@ void DumpGrid::pack_fix(int n)
n += size_one;
}
}
*/
}