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Merge branch 'fix-property-array' of github.com:lammps/lammps into fix-property-array

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This commit is contained in:
Steve Plimpton
2021-08-18 16:54:02 -06:00
parent cf25a586bd b19a211d70
commit 5e6079c2fc
18 changed files with 432 additions and 567 deletions
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20
src/dump_custom.cpp
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@ -1046,7 +1046,7 @@ int DumpCustom::count()
int iwhich = custom[field2index[i]];
ptr = atom->dvector[iwhich];
nstride = 1;
} else if (thresh_array[ithresh] == IARRAY) {
i = nfield + ithresh;
int iwhich = custom[field2index[i]];
@ -1979,12 +1979,12 @@ int DumpCustom::modify_param(int narg, char **arg)
"Dump custom property array is accessed out-of-range");
thresh_array[nthresh] = DARRAY;
}
field2index[nfield+nthresh] = add_custom(name,0);
break;
// custom per atom integer vector or array
case ArgInfo::INAME:
n = atom->find_custom(name,flag,cols);
@ -2017,7 +2017,7 @@ int DumpCustom::modify_param(int narg, char **arg)
}
// set operation type of threshold
if (strcmp(arg[2],"<") == 0) thresh_op[nthresh] = LT;
else if (strcmp(arg[2],"<=") == 0) thresh_op[nthresh] = LE;
else if (strcmp(arg[2],">") == 0) thresh_op[nthresh] = GT;
@ -2026,11 +2026,11 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strcmp(arg[2],"!=") == 0) thresh_op[nthresh] = NEQ;
else if (strcmp(arg[2],"|^") == 0) thresh_op[nthresh] = XOR;
else error->all(FLERR,"Invalid dump_modify thresh operator");
// set threshold value as number or special LAST keyword
// create FixStore to hold LAST values, should work with restart
// id = dump-ID + nthreshlast + DUMP_STORE, fix group = dump group
if (strcmp(arg[3],"LAST") != 0) {
thresh_value[nthresh] = utils::numeric(FLERR,arg[3],false,lmp);
thresh_last[nthresh] = -1;
@ -2040,17 +2040,17 @@ int DumpCustom::modify_param(int narg, char **arg)
thresh_fixID = (char **)
memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),"dump:thresh_fixID");
memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
thresh_fixID[nthreshlast] = utils::strdup(threshid);
threshid += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
thresh_fix[nthreshlast] = (FixStore *) modify->add_fix(threshid);
thresh_last[nthreshlast] = nthreshlast;
thresh_first[nthreshlast] = 1;
nthreshlast++;
}
nthresh++;
return 4;
}
@ -2137,7 +2137,7 @@ void DumpCustom::pack_custom(int n)
int flag = custom_flag[field2index[n]];
int iwhich = custom[field2index[n]];
int index = argindex[n];
if (flag == IVEC) {
int *ivector = atom->ivector[iwhich];
for (int i = 0; i < nchoose; i++) {