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reimplement utils::gridid_parse() function and update related code

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This commit is contained in:
Axel Kohlmeyer
2022-08-17 13:03:31 -04:00
parent a6a37021a9
commit 22a9bfebe5
12 changed files with 174 additions and 209 deletions
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122
src/fix_ave_grid.cpp
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@ -53,7 +53,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
value2index(nullptr), value2grid(nullptr), value2data(nullptr),
grid2d(nullptr), grid3d(nullptr),
grid_buf1(nullptr), grid_buf2(nullptr),
vec2d(nullptr), array2d(nullptr), vec3d(nullptr), array3d(nullptr),
vec2d(nullptr), vec3d(nullptr), array2d(nullptr), array3d(nullptr),
count2d(nullptr), count3d(nullptr)
{
if (narg < 10) error->all(FLERR,"Illegal fix ave/grid command");
@ -232,7 +232,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
// if wildcard expansion occurred, free earg memory from exapnd_args()
if (expand) {
for (int i = 0; i < nvalues; i++) delete [] earg[i];
for (int i = 0; i < nvalues; i++) delete[] earg[i];
memory->sfree(earg);
}
@ -322,106 +322,78 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nvalues; i++) {
if (which[i] == ArgInfo::COMPUTE) {
char *idcompute,*gname,*dname;
utils::grid_parse(FLERR,ids[i],idcompute,gname,dname,error);
delete [] ids[i];
ids[i] = new char[strlen(idcompute)+1];
strcpy(ids[i],idcompute);
auto words = utils::gridid_parse(FLERR,ids[i],error);
const auto &idcompute = words[0];
const auto &gname = words[1];
const auto &dname = words[2];
Compute *icompute = modify->get_compute_by_id(idcompute);
if (!icompute)
error->all(FLERR,"Could not find fix ave/grid compute ID: {}",
idcompute);
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);
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 {}",
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 {}",
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);
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);
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",
error->all(FLERR,"Fix ave/grid compute {} array {} is accessed out-of-range",
idcompute,dname);
value2grid[i] = igrid;
value2data[i] = idata;
delete [] idcompute;
delete [] gname;
delete [] dname;
} else if (which[i] == ArgInfo::FIX) {
char *idfix,*gname,*dname;
utils::grid_parse(FLERR,ids[i],idfix,gname,dname,error);
delete [] ids[i];
ids[i] = new char[strlen(idfix)+1];
strcpy(ids[i],idfix);
auto words = utils::gridid_parse(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) 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);
error->all(FLERR,"Fix ave/grid fix {} does not compute per-grid info",idfix);
if (nevery % ifix->pergrid_freq)
error->all(FLERR,
"Fix for fix grid/atom not computed at compatible time");
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 compute {} does not recognize grid name {}",
idfix,gname);
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 compute {} does not recognize data name {}",
idfix,dname);
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 compute {} data {} is not per-grid vector",
idfix,dname);
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 compute {} data {} is not per-grid array",
idfix,dname);
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 compute {} array {} is accessed out-of-range",
idfix,dname);
error->all(FLERR,"Fix ave/grid fix {} array {} is accessed out-of-range",idfix,dname);
value2grid[i] = igrid;
value2data[i] = idata;
delete [] idfix;
delete [] gname;
delete [] dname;
}
}
}
@ -516,13 +488,13 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
FixAveGrid::~FixAveGrid()
{
delete [] which;
delete [] argindex;
for (int m = 0; m < nvalues; m++) delete [] ids[m];
delete [] ids;
delete [] value2index;
delete [] value2grid;
delete [] value2data;
delete[] which;
delete[] argindex;
for (int m = 0; m < nvalues; m++) delete[] ids[m];
delete[] ids;
delete[] value2index;
delete[] value2grid;
delete[] value2data;
delete grid2d;
delete grid3d;
@ -715,7 +687,7 @@ void FixAveGrid::end_of_step()
double mv2d = force->mv2d;
double boltz = force->boltz;
double count,invcount,norm;
double count,norm;
double repeat = nrepeat;
double invrepeat = 1.0/nrepeat;
@ -751,7 +723,6 @@ void FixAveGrid::end_of_step()
for (ix = nxlo_in; ix <= nxhi_in; ix++) {
count = count2d[iy][ix];
if (count) {
invcount = 1.0/count;
for (m = 0; m <= nvalues; m++) {
if (which[m] == ArgInfo::DENSITY_NUMBER)
norm = 1.0 / (binvol * repeat);
@ -792,7 +763,6 @@ void FixAveGrid::end_of_step()
for (ix = nxlo_in; ix <= nxhi_in; ix++) {
count = count3d[iz][iy][ix];
if (count) {
invcount = 1.0/count;
for (m = 0; m <= nvalues; m++) {
if (which[m] == ArgInfo::DENSITY_NUMBER)
norm = 1.0 / (binvol * repeat);
@ -850,7 +820,7 @@ void FixAveGrid::end_of_step()
void FixAveGrid::atom2grid()
{
int i,j,k,m,n,ix,iy,iz;
int i,j,m,n,ix,iy,iz;
// bin[i][dim] = indices of bin each atom is in
// not set if group mask does not match
@ -1424,9 +1394,9 @@ void FixAveGrid::reset_grid()
return -1 if grid name not found
------------------------------------------------------------------------- */
int FixAveGrid::get_grid_by_name(char *name, int &dim)
int FixAveGrid::get_grid_by_name(const std::string &name, int &dim)
{
if (strcmp(name,"grid") == 0) {
if (name == "grid") {
dim = dimension;
return 0;
}
@ -1460,9 +1430,9 @@ void *FixAveGrid::get_grid_by_index(int index)
return -1 if data name not found
------------------------------------------------------------------------- */
int FixAveGrid::get_griddata_by_name(int igrid, char *name, int &ncol)
int FixAveGrid::get_griddata_by_name(int igrid, const std::string &name, int &ncol)
{
if (igrid == 0 && strcmp(name,"data") == 0) {
if ((igrid == 0) && (name == "data")) {
if (nvalues == 1) ncol = 0;
else ncol = nvalues;
return 0;
@ -1470,7 +1440,7 @@ int FixAveGrid::get_griddata_by_name(int igrid, char *name, int &ncol)
// count is only produced for ATOM mode
if (modeatom && igrid == 0 && strcmp(name,"count") == 0) {
if (modeatom && (igrid == 0) && (name == "count")) {
ncol = 0;
return 1;
}