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simplify and correct dedup routine

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This commit is contained in:
jrgissing
2023-02-05 12:00:33 -05:00
parent a0a7e76cc3
commit e7fc590f91
1 changed files with 2 additions and 25 deletions
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27
src/REACTION/fix_bond_react.cpp
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@ -2671,11 +2671,8 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
// dedup_mask is size dedup_size and filters reactions that have been deleted
// a value of 1 means this reaction instance has been deleted
int *dedup_mask = new int[dedup_size];
int *dup_list = new int[dedup_size];
for (int i = 0; i < dedup_size; i++) {
dedup_mask[i] = 0;
dup_list[i] = 0;
}
// let's randomly mix up our reaction instances first
@ -2699,42 +2696,24 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
for (int i = 0; i < dedup_size; i++) {
if (dedup_mask[i] == 0) {
int num_dups = 0;
int myrxnid1 = dedup_glove[0][i];
onemol = atom->molecules[unreacted_mol[myrxnid1]];
for (int j = 0; j < onemol->natoms; j++) {
int check1 = dedup_glove[j+1][i];
for (int ii = i + 1; ii < dedup_size; ii++) {
int already_listed = 0;
for (int jj = 0; jj < num_dups; jj++) {
if (dup_list[jj] == ii) {
already_listed = 1;
break;
}
}
if (dedup_mask[ii] == 0 && already_listed == 0) {
if (dedup_mask[ii] == 0) {
int myrxnid2 = dedup_glove[0][ii];
twomol = atom->molecules[unreacted_mol[myrxnid2]];
for (int jj = 0; jj < twomol->natoms; jj++) {
int check2 = dedup_glove[jj+1][ii];
if (check2 == check1) {
// add this rxn instance as well
if (num_dups == 0) dup_list[num_dups++] = i;
dup_list[num_dups++] = ii;
dedup_mask[ii] = 1;
break;
}
}
}
}
}
// here we choose random number and therefore reaction instance
int myrand = 1;
if (num_dups > 0) {
myrand = floor(random[0]->uniform()*num_dups);
for (int iii = 0; iii < num_dups; iii++) {
if (iii != myrand) dedup_mask[dup_list[iii]] = 1;
}
}
}
}
@ -2751,7 +2730,6 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
new_local_megasize++;
}
}
local_num_mega = new_local_megasize;
}
@ -2773,7 +2751,6 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
memory->destroy(dedup_glove);
delete [] dedup_mask;
delete [] dup_list;
}
/* ----------------------------------------------------------------------