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enforce order for printing CHON

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This commit is contained in:
jrgissing
2023-07-09 15:30:56 -04:00
parent 6318b09a07
commit 4eba3791f3
1 changed files with 25 additions and 5 deletions
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30
src/REAXFF/fix_reaxff_species.cpp
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@ -729,8 +729,9 @@ int FixReaxFFSpecies::CheckExistence(int id, int nutypes)
void FixReaxFFSpecies::GetUniqueElements()
{
// count unique 'element' labels
// map user input to unique list
eleflag = 1;
// get unique 'element' labels
nutypes = 0;
int skipflag;
@ -738,15 +739,34 @@ void FixReaxFFSpecies::GetUniqueElements()
skipflag = 0;
for (int j = 0; j < nutypes; j++)
if (eletype[i] == ueletype[j]) {
ele2uele[i] = j;
skipflag = 1;
break;
}
if (skipflag) continue;
ele2uele[i] = nutypes;
ueletype[nutypes++] = eletype[i];
}
eleflag = 1;
// reorder CHON, if necessary
int incr = 0;
std::vector<std::string> CHON = {"C", "H", "O", "N"};
for (auto it = CHON.begin(); it != CHON.end(); ++it)
for (int j = incr; j < nutypes; j++) {
if (ueletype[j] == *it) {
ueletype.erase(ueletype.begin() + j);
ueletype.insert(ueletype.begin() + incr++, *it);
break;
}
}
// map user input to unique list
for (int i = 0; i < ntypes; i++)
for (int j = 0; j < nutypes; j++)
if (eletype[i] == ueletype[j]) {
ele2uele[i] = j;
break;
}
}
/* ---------------------------------------------------------------------- */