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Juuso Lehtivarjo
2016-02-09 09:21:48 +02:00
parent bf05e4f3a2
commit 02b13b82fd
1 changed files with 4 additions and 7 deletions
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11
Code/GraphMol/Matrices.cpp
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@@ -331,8 +331,7 @@ INT_LIST getShortestPath(const ROMol &mol, int aid1, int aid2) {
RANGE_CHECK(0, aid2, nats - 1);
CHECK_INVARIANT(aid1 != aid2, "");
INT_VECT pred;
pred.resize(nats, -1); // set all atoms to unprocessed state
INT_VECT pred(nats, -1); // set all atoms to unprocessed state
pred[aid1] = -2; // marks begin
pred[aid2] = -3; // marks end
@@ -345,26 +344,24 @@ INT_LIST getShortestPath(const ROMol &mol, int aid1, int aid2) {
int curAid = bfsQ.front();
boost::tie(nbrIdx, endNbrs) =
mol.getAtomNeighbors(mol.getAtomWithIdx(curAid));
while (nbrIdx != endNbrs) {
while (!done && nbrIdx != endNbrs) {
switch (pred[*nbrIdx]) {
case -1:
pred[*nbrIdx]=curAid;
pred[*nbrIdx] = curAid;
bfsQ.push_back(rdcast<int>(*nbrIdx));
break;
case -3: // end found
pred[*nbrIdx] = curAid;
done = true;
goto EXIT_LOOP;
break;
default: // already processed (or begin)
break;
}
nbrIdx++;
++nbrIdx;
}
bfsQ.pop_front();
}
EXIT_LOOP:
INT_LIST res;
if (done) {
done = false;