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more work on dump image

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This commit is contained in:
Steve Plimpton
2022-11-22 16:40:39 -07:00
parent 3683f144a6
commit 9ab4c65f31
6 changed files with 300 additions and 298 deletions
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131
src/fix_ave_grid.cpp
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@ -59,6 +59,11 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
pergrid_freq = utils::inumeric(FLERR,arg[5],false,lmp);
time_depend = 1;
if (nevery <= 0 || nrepeat <= 0 || pergrid_freq <= 0)
error->all(FLERR,"Illegal fix ave/grid command");
if (pergrid_freq % nevery || nrepeat*nevery > pergrid_freq)
error->all(FLERR,"Illegal fix ave/grid command");
// NOTE: allow Dxyz as well at some point ?
nxgrid = utils::inumeric(FLERR,arg[6],false,lmp);
@ -135,21 +140,38 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
modeatom = 1;
} else {
// if arg is not a per-atom or per-grid value
// then it's an optional arg after the values
ArgInfo argi(arg[iarg]);
if (argi.get_type() == ArgInfo::NONE || argi.get_type() == ArgInfo::UNKNOWN) break;
if (argi.get_dim() > 1) error->all(FLERR,"Invalid fix ave/grid command");
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");
// atom value has no colon
if (!strchr(arg[iarg],':')) {
modeatom = 1;
ids[nvalues] = argi.copy_name();
which[nvalues] = argi.get_type();
argindex[nvalues] = argi.get_index1();
which[nvalues] = argi.get_type();
argindex[nvalues] = argi.get_index1();
ids[nvalues] = argi.copy_name();
// per-grid value has colons
if (strchr(ids[nvalues],':')) modegrid = 1;
else modeatom = 1;
} else {
modegrid = 1;
if (modegrid && which[nvalues] == ArgInfo::VARIABLE)
error->all(FLERR,"Fix ave/grid cannot use variable for grid info");
int igrid,idata,index;
int iflag =
utils::check_grid_reference((char *) "Fix ave/grid",
arg[iarg],nevery,ids[nvalues],igrid,idata,index,lmp);
if (iflag < 0) error->all(FLERR,"Invalid grid reference in fix ave/grid command");
which[nvalues] = iflag;
value2grid[nvalues] = igrid;
value2data[nvalues] = idata;
argindex[nvalues] = index;
}
}
nvalues++;
@ -231,16 +253,11 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
memory->sfree(earg);
}
// setup and error check
// more error checks
// 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)
error->all(FLERR,"Illegal fix ave/grid command");
if (nxgrid < 1 || nygrid < 1 || nzgrid < 1)
error->all(FLERR,"Invalid fix ave/grid grid size");
if (dimension == 2 && nzgrid != 1)
@ -306,88 +323,6 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
}
}
// setup and error checks for GRID mode
if (modegrid) {
for (int i = 0; i < nvalues; i++) {
if (which[i] == ArgInfo::COMPUTE) {
auto words = utils::parse_grid_id(FLERR,ids[i],error);
const auto &idcompute = words[0];
const auto &gname = words[1];
const auto &dname = words[2];
delete[] ids[i];
ids[i] = utils::strdup(idcompute);
auto icompute = modify->get_compute_by_id(idcompute);
if (!icompute) error->all(FLERR,"Could not find fix ave/grid compute ID: {}",idcompute);
if (icompute->pergrid_flag == 0)
error->all(FLERR,"Fix ave/grid compute {} does not compute per-grid info",idcompute);
int dim;
int igrid = icompute->get_grid_by_name(gname,dim);
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)
error->all(FLERR,"Fix ave/grid compute {} does not recognize data name {}",
idcompute,dname);
if (argindex[i] == 0 && ncol)
error->all(FLERR,"Fix ave/grid compute {} data {} is not per-grid vector",idcompute,dname);
if (argindex[i] && ncol == 0)
error->all(FLERR,"Fix ave/grid compute {} data {} is not per-grid array",idcompute,dname);
if (argindex[i] && argindex[i] > ncol)
error->all(FLERR,"Fix ave/grid compute {} array {} is accessed out-of-range",
idcompute,dname);
value2grid[i] = igrid;
value2data[i] = idata;
} else if (which[i] == ArgInfo::FIX) {
auto words = utils::parse_grid_id(FLERR,ids[i],error);
const auto &idfix = words[0];
const auto &gname = words[1];
const auto &dname = words[2];
delete[] ids[i];
ids[i] = utils::strdup(idfix);
Fix *ifix = modify->get_fix_by_id(idfix);
if (!ifix) error->all(FLERR,"Could not find fix ave/grid fix ID: {}",idfix);
if (ifix->pergrid_flag == 0)
error->all(FLERR,"Fix ave/grid fix {} does not compute per-grid info",idfix);
if (nevery % ifix->pergrid_freq)
error->all(FLERR, "Fix ID {} for fix grid/atom not computed at compatible time",idfix);
int dim;
int igrid = ifix->get_grid_by_name(gname,dim);
if (igrid < 0)
error->all(FLERR,"Fix ave/grid fix {} does not recognize grid name {}",idfix,gname);
int ncol;
int idata = ifix->get_griddata_by_name(igrid,dname,ncol);
if (idata < 0)
error->all(FLERR,"Fix ave/grid fix {} does not recognize data name {}",idfix,dname);
if (argindex[i] == 0 && ncol)
error->all(FLERR, "Fix ave/grid fix {} data {} is not per-grid vector",idfix,dname);
if (argindex[i] && ncol == 0)
error->all(FLERR,"Fix ave/grid fix {} data {} is not per-grid array",idfix,dname);
if (argindex[i] && argindex[i] > ncol)
error->all(FLERR,"Fix ave/grid fix {} array {} is accessed out-of-range",idfix,dname);
value2grid[i] = igrid;
value2data[i] = idata;
}
}
}
// instantiate Grid class and buffers
// allocate/zero per-grid data