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bond/react: same-type initiators fix

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previously, if/when a reaction happens could depend on the order of listed initiator atoms, if they have the same type, in some cases
This commit is contained in:
Jacob Gissinger
2021-02-12 10:56:48 -05:00
parent 16004e8f45
commit 2aa326c827
2 changed files with 11 additions and 6 deletions
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17
src/USER-REACTION/fix_bond_react.cpp Normal file → Executable file
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@ -1031,23 +1031,28 @@ void FixBondReact::post_integrate()
if (finalpartner[i] == 0) continue;
j = atom->map(finalpartner[i]);
// if (j < 0 || tag[i] < tag[j]) {
if (tag[i] < tag[j]) { //atom->map(std::min(tag[i],tag[j])) <= nlocal &&
if (nattempt[rxnID] == maxattempt) {
if (tag[i] < tag[j]) {
if (nattempt[rxnID] > maxattempt-2) {
maxattempt += DELTA;
// third column of 'attempt': bond/react integer ID
// third dim of 'attempt': bond/react integer ID
memory->grow(attempt,maxattempt,2,nreacts,"bond/react:attempt");
}
// to ensure types remain in same order
// unnecessary now taken from reaction map file
if (iatomtype[rxnID] == type[i]) {
attempt[nattempt[rxnID]][0][rxnID] = tag[i];
attempt[nattempt[rxnID]][1][rxnID] = finalpartner[i];
nattempt[rxnID]++;
// add another attempt if initiator atoms are same type
if (iatomtype[rxnID] == jatomtype[rxnID]) {
attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i];
attempt[nattempt[rxnID]][1][rxnID] = tag[i];
nattempt[rxnID]++;
}
} else {
attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i];
attempt[nattempt[rxnID]][1][rxnID] = tag[i];
nattempt[rxnID]++;
}
nattempt[rxnID]++;
}
}
}