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Fix embarassing bug, check the counter each iteration not just after searching (#1939)

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This commit is contained in:
Brian Kelley
2018-06-29 12:02:34 -04:00
committed by Greg Landrum
parent d54f798b56
commit 5df4496696
1 changed files with 4 additions and 2 deletions
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6
Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp
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@@ -86,9 +86,11 @@ void SubSearcher(const ROMol &in_query, const Bits &bits,
std::atomic<int> &counter, const int maxResults) {
ROMol query(in_query);
MatchVectType matchVect;
for (unsigned int idx = start; idx < end; idx += numThreads) {
for (unsigned int idx = start;
idx < end && (maxResults == -1 || counter < maxResults);
idx += numThreads) {
if (!bits.check(idx)) continue;
// need shared_ptr as it (may) controls the lifespan of the
// need shared_ptr as it (may) control the lifespan of the
// returned molecule!
const boost::shared_ptr<ROMol> &m = mols.getMol(idx);
const ROMol *mol = m.get();