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fix bug in set type/ratio when operating on subsets

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This commit is contained in:
Axel Kohlmeyer
2020-02-10 16:22:23 -05:00
parent f0935feabe
commit ec3e687b0c
1 changed files with 7 additions and 2 deletions
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9
src/set.cpp
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@ -1084,13 +1084,18 @@ void Set::setrandom(int keyword)
ranmars->select_subset(nsubset,count,flag,work);
// change types of selected atoms
// flag vecftor from select_subset() is only for eligible atoms
count = 0;
for (i = 0; i < nlocal; i++)
if (select[i] && flag[i]) {
int eligible = 0;
for (i = 0; i < nlocal; i++) {
if (!select[i]) continue;
if (flag[eligible]) {
atom->type[i] = newtype;
count++;
}
eligible++;
}
// clean up