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very-small-templates bugfix

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jrgissing
2022-07-02 16:17:35 -04:00
parent d3e69170f0
commit ab6a658dee
1 changed files with 23 additions and 16 deletions
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39
src/REACTION/fix_bond_react.cpp
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@ -1724,17 +1724,7 @@ void FixBondReact::inner_crosscheck_loop()
int num_choices = 0;
for (int i = 0; i < nfirst_neighs; i++) {
int already_assigned = 0;
for (int j = 0; j < onemol->natoms; j++) {
if (glove[j][1] == xspecial[atom->map(glove[pion][1])][i]) {
already_assigned = 1;
break;
}
}
if (already_assigned == 0 &&
type[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] == onemol->type[(int)onemol_xspecial[pion][neigh]-1]) {
if (type[(int)atom->map(xspecial[atom->map(glove[pion][1])][i])] == onemol->type[(int)onemol_xspecial[pion][neigh]-1]) {
if (num_choices > 5) { // here failed because too many identical first neighbors. but really no limit if situation arises
status = GUESSFAIL;
return;
@ -1748,11 +1738,28 @@ void FixBondReact::inner_crosscheck_loop()
// ...actually, avail_guesses should never be zero here anyway
if (guess_branch[avail_guesses-1] == 0) guess_branch[avail_guesses-1] = num_choices;
//std::size_t size = sizeof(tag_choices) / sizeof(tag_choices[0]);
std::sort(tag_choices, tag_choices + num_choices); //, std::greater<int>());
glove[onemol_xspecial[pion][neigh]-1][0] = onemol_xspecial[pion][neigh];
glove[onemol_xspecial[pion][neigh]-1][1] = tag_choices[guess_branch[avail_guesses-1]-1];
guess_branch[avail_guesses-1]--;
std::sort(tag_choices, tag_choices + num_choices);
for (int i = guess_branch[avail_guesses-1]-1; i >= 0; i--) {
int already_assigned = 0;
for (int j = 0; j < onemol->natoms; j++) {
if (glove[j][1] == tag_choices[i]) {
already_assigned = 1;
break;
}
}
if (already_assigned == 1) {
guess_branch[avail_guesses-1]--;
if (guess_branch[avail_guesses-1] == 0) {
status = REJECT;
return;
}
} else {
glove[onemol_xspecial[pion][neigh]-1][0] = onemol_xspecial[pion][neigh];
glove[onemol_xspecial[pion][neigh]-1][1] = tag_choices[i];
guess_branch[avail_guesses-1]--;
break;
}
}
//another check for ghost atoms. perhaps remove the one in make_a_guess
if (atom->map(glove[(int)onemol_xspecial[pion][neigh]-1][1]) < 0) {