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#include <list>
#include <map>
#include <DataStructs/BitOps.h>
#include <DataStructs/ExplicitBitVect.h>
#include <SimDivPickers/MaxMinPicker.h>
#include <RDBoost/Exceptions.h>
namespace {
class taniFunctor {
public:
taniFunctor(const std::vector<ExplicitBitVect> &ebvs) : d_ebvs(ebvs) {}
double operator()(unsigned int i,unsigned int j) {
double res;
std::pair<unsigned int ,unsigned int> idxPair(i,j);
if(this->d_cache.count(idxPair)>0){
res = this->d_cache[idxPair];
} else {
res=1.-TanimotoSimilarity(d_ebvs[i],d_ebvs[j]);
this->d_cache[idxPair]=res;
}
return res;
}
private:
const std::vector<ExplicitBitVect> &d_ebvs;
std::map<std::pair<unsigned int,unsigned int>,double> d_cache;
};
}
std::vector<int> pickUsingFingerprints(const std::vector<ExplicitBitVect> &ebvs,unsigned int nToPick,
int seed=-1,std::vector<int> firstPicks=std::vector<int>()){
if(nToPick>=ebvs.size()) throw ValueErrorException("nToPick is larger than the vector size");
std::vector<int> res;
RDPickers::MaxMinPicker picker;
taniFunctor ftor(ebvs);
res = picker.lazyPick(ftor,ebvs.size(),nToPick,firstPicks,seed);
return res;
}
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