void generateReactantCombinations(const VectVectMatchVectType &matchesByReactant,
VectVectMatchVectType &matchesPerProduct) {
matchesPerProduct.clear();
VectMatchVectType tmp;
tmp.clear();
tmp.resize(matchesByReactant.size());
recurseOverReactantCombinations(matchesByReactant,matchesPerProduct,0,tmp);
} // end of generateReactantCombinations()
void generateReactantCombinations(
const VectVectMatchVectType &matchesByReactant,
VectVectMatchVectType &matchesPerProduct, unsigned int maxProducts) {
matchesPerProduct.clear();
VectMatchVectType tmp;
tmp.clear();
tmp.resize(matchesByReactant.size());
if (!recurseOverReactantCombinations(matchesByReactant, matchesPerProduct, 0,
tmp, maxProducts)) {
BOOST_LOG(rdWarningLog) << "Maximum product count hit " << maxProducts
<< ", stopping reaction early...\n";
}
} // end of generateReactantCombinations()
void recurseOverReactantCombinations(const VectVectMatchVectType &matchesByReactant,
VectVectMatchVectType &matchesPerProduct,
unsigned int level,VectMatchVectType combination) {
unsigned int nReactants=matchesByReactant.size();
RANGE_CHECK(0,level,nReactants-1);
PRECONDITION(combination.size()==nReactants,"bad combination size");
for(VectMatchVectType::const_iterator reactIt=matchesByReactant[level].begin();
reactIt != matchesByReactant[level].end(); ++reactIt) {
VectMatchVectType prod=combination;
prod[level] = *reactIt;
if(level==nReactants-1) {
// this is the bottom of the recursion:
matchesPerProduct.push_back(prod);
} else {
recurseOverReactantCombinations(matchesByReactant,matchesPerProduct,level+1,prod);
}
}
} //end of recurseOverReactantCombinations