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Makes the scoring system more sane

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This commit is contained in:
Brian Kelley
2017-07-25 11:43:14 -04:00
parent 1b5181dc2f
commit d67409da0c
1 changed files with 18 additions and 15 deletions
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33
Code/GraphMol/RGroupDecomposition/RGroupDecomp.cpp
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@@ -330,24 +330,28 @@ double score(const std::vector<size_t> &permutation,
}
}
}
// scoring system is the max # of matches per label
// I.e. if we have 5 matches and 3 non-matches, the score for the
// label is 5./8.
double tempScore = 1.;
int maxMatches = 0;
std::string m;
// get the counts for each rgroup found and sort in reverse order
std::vector<int> equivalentRGroupCount;
for (std::map<std::string, int>::const_iterator it = matchSet.begin();
it != matchSet.end(); ++it) {
if (it->second > maxMatches) {
tempScore *= it->second/(double)matches.size();
maxMatches = it->second;
m = it->first;
}
equivalentRGroupCount.push_back(it->second);
}
#ifdef DEBUG
std::cerr << "Max Matches :" << maxMatches << " at rgroup " << m << std::endl;
#endif
std::sort(equivalentRGroupCount.begin(), equivalentRGroupCount.end(),
std::greater<int>());
double tempScore = 1.;
// score the sets from the largest to the smallest
// each smaller set gets penalized (i+1) below
// 1.0 is the perfect score
for(size_t i=0; i<equivalentRGroupCount.size(); ++i) {
tempScore *= equivalentRGroupCount[i]/( (i+1) * (double)matches.size());
}
// overweight linkers with the same attachments points....
// because these belong to 2 rgroups we really want these to stay
// ** this heuristic really should be taken care of above **
int maxLinkerMatches = 0;
for (std::map<std::set<int>, int>::const_iterator it = linkerMatchSet.begin();
it != linkerMatchSet.end(); ++it) {
@@ -363,7 +367,6 @@ double score(const std::vector<size_t> &permutation,
double linkerIncrement = 1.0; // no change in score
if(maxLinkerMatches) {
linkerIncrement = (double)(maxLinkerMatches) / (double)matches.size();
} else if(!maxMatches) { // nothing happens
} else {
increment = tempScore;
}