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handle custom atom properties in dump_modify properly

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This commit is contained in:
Axel Kohlmeyer
2014-07-24 18:00:21 -04:00
parent 3082fd0bbb
commit 1a1857320f
1 changed files with 9 additions and 16 deletions
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25
src/dump_custom.cpp
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@ -847,6 +847,13 @@ int DumpCustom::count()
i = nfield + ithresh;
ptr = vbuf[field2index[i]];
nstride = 1;
} else if (thresh_array[ithresh] == DNAME) {
int iwhich,tmp;
i = nfield + ithresh;
iwhich = atom->find_custom(id_custom[field2index[i]],tmp);
ptr = atom->dvector[iwhich];
nstride = 1;
}
// unselect atoms that don't meet threshhold criterion
@ -1678,22 +1685,8 @@ int DumpCustom::modify_param(int narg, char **arg)
// must grow field2index and argindex arrays, since access is beyond nfield
} else if (strncmp(arg[1],"i_",2) == 0) {
thresh_array[nthresh] = INAME;
memory->grow(field2index,nfield+nthresh+1,"dump:field2index");
memory->grow(argindex,nfield+nthresh+1,"dump:argindex");
int n = strlen(arg[1]);
char *suffix = new char[n];
strcpy(suffix,&arg[1][2]);
argindex[nfield+nthresh] = 0;
int tmp = -1;
n = atom->find_custom(suffix,tmp);
if ((n < 0) || (tmp != 0))
error->all(FLERR,"Could not find dump modify "
"custom atom integer property ID");
field2index[nfield+nthresh] = add_custom(suffix,0);
delete [] suffix;
error->all(FLERR,"Using custom per-atom integer vectors "
"for dump_modify is not supported");
} else error->all(FLERR,"Invalid dump_modify threshhold operator");