ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

refactoring

Browse Source
This commit is contained in:
Steve Plimpton
2022-07-29 10:13:23 -06:00
parent 729191835a
commit 3e81cfb217
12 changed files with 284 additions and 107 deletions
Download Patch File Download Diff File Expand all files Collapse all files

63
src/dump_grid.cpp
View File

@ -283,9 +283,9 @@ void DumpGrid::init_style()
ifix = fix[field2index[i]];
grid2d = (Grid2d *) ifix->get_grid_by_index(field2grid[i]);
}
if (i == 0) grid2d->query_size(nx,ny);
if (i == 0) grid2d->get_size(nx,ny);
else {
grid2d->query_size(nxtmp,nytmp);
grid2d->get_size(nxtmp,nytmp);
if (nxtmp != nx || nytmp != ny)
error->all(FLERR,"Dump grid field grid sizes do not match");
}
@ -298,9 +298,9 @@ void DumpGrid::init_style()
ifix = fix[field2index[i]];
grid3d = (Grid3d *) ifix->get_grid_by_index(field2grid[i]);
}
if (i == 0) grid3d->query_size(nx,ny,nz);
if (i == 0) grid3d->get_size(nx,ny,nz);
else {
grid3d->query_size(nxtmp,nytmp,nztmp);
grid3d->get_size(nxtmp,nytmp,nztmp);
if (nxtmp != nx || nytmp != ny || nztmp != nz)
error->all(FLERR,"Dump grid field grid sizes do not match");
}
@ -535,7 +535,7 @@ int DumpGrid::count()
else if (field2source[0] == FIX)
grid2d = (Grid2d *)
fix[field2index[0]]->get_grid_by_index(field2grid[0]);
grid2d->query_bounds(nxlo_in,nxhi_in,nylo_in,nyhi_in);
grid2d->get_bounds(nxlo_in,nxhi_in,nylo_in,nyhi_in);
} else {
if (field2source[0] == COMPUTE)
grid3d = (Grid3d *)
@ -543,7 +543,7 @@ int DumpGrid::count()
else if (field2source[0] == FIX)
grid3d = (Grid3d *)
fix[field2index[0]]->get_grid_by_index(field2grid[0]);
grid3d->query_bounds(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in);
grid3d->get_bounds(nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in);
}
// invoke Computes for per-grid quantities
@ -614,6 +614,7 @@ int DumpGrid::count()
void DumpGrid::pack(tagint *ids)
{
for (int n = 0; n < size_one; n++) (this->*pack_choice[n])(n);
// NOTE: this needs to be grid IDs ?
/*
if (ids) {
@ -731,29 +732,10 @@ int DumpGrid::parse_fields(int narg, char **arg)
vtype[iarg] = Dump::DOUBLE;
field2source[iarg] = COMPUTE;
// name = idcompute:gname:fname, split into 3 strings
// split name = idcompute:gname:dname 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(idcompute,name);
n = strlen(ptr1+1) + 1;
char *gname = new char[n];
strcpy(gname,ptr1+1);
n = strlen(ptr2+1) + 1;
char *dname = new char[n];
strcpy(dname,ptr2+1);
*ptr1 = ':';
*ptr2 = ':';
char *idcompute,*gname,*dname;
utils::grid_parse(FLERR,name,idcompute,gname,dname,error);
icompute = modify->get_compute_by_id(idcompute);
if (!icompute)
@ -806,29 +788,10 @@ int DumpGrid::parse_fields(int narg, char **arg)
vtype[iarg] = Dump::DOUBLE;
field2source[iarg] = FIX;
// name = idfix:gname:fname, split into 3 strings
// split name = idfix:gname:dname 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 *idfix = 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 *dname = new char[n];
strcpy(dname,ptr2+1);
*ptr1 = ':';
*ptr2 = ':';
char *idfix,*gname,*dname;
utils::grid_parse(FLERR,name,idfix,gname,dname,error);
ifix = modify->get_fix_by_id(idfix);
if (!ifix) error->all(FLERR,"Could not find dump grid fix ID: {}",idfix);