/// <summary>
/// Calculate similarity score between a pair of FingerprintMxs
/// </summary>
/// <param name="fp1"></param>
/// <param name="fp2"></param>
/// <returns></returns>
public static float CalculateFingerprintPairSimilarityScore(
FingerprintMx fp1,
FingerprintMx fp2)
{
long[] fp1Array = fp1.ToLongArray();
OpenBitSet fp1BitSet = new OpenBitSet(fp1Array, fp1Array.Length);
int fp1Card = (int)fp1BitSet.Cardinality();
long[] fp2Array = fp2.ToLongArray();
OpenBitSet fp2BitSet = new OpenBitSet(fp2Array, fp2Array.Length);
int fp2Card = (int)fp2BitSet.Cardinality();
fp2BitSet.Intersect(fp1BitSet);
int commonCnt = (int)fp2BitSet.Cardinality();
float simScore = commonCnt / (float)(fp1Card + fp2Card - commonCnt);
return(simScore);
}
/// <summary>
/// Search a single file
/// </summary>
void SearchSingleFile(int fi)
{
StructSearchMatch sm = null;
AssertMx.IsNotNull(FpDao, "FpDao");
List <StructSearchMatch> matchList = FileMatchLists[fi];
AssertMx.IsNotNull(matchList, "matchList");
OpenBitSet queryObs = new OpenBitSet(QueryFpLongArray, QueryFpLongArray.Length);
AssertMx.IsNotNull(queryObs, "queryObs");
OpenBitSet dbObs = new OpenBitSet(QueryFpLongArray, QueryFpLongArray.Length); // gets set to DB fp for intersect
AssertMx.IsNotNull(dbObs, "dbObs");
FileStream fs = FileStreamReaders[fi];
AssertMx.IsNotNull(fs, "fs");
ReadFingerprintRecArgs a = new ReadFingerprintRecArgs();
a.Initialize(fs, QueryFpLongArray.Length);
try
{
while (true)
{
bool readOk = FpDao.ReadRawFingerprintRec(a);
if (!readOk)
{
break;
}
//if (IsSrcCidMatch("03435269", a)) a = a; // debug
dbObs.Bits = a.fingerprint;
dbObs.Intersect(queryObs);
int commonCnt = (int)dbObs.Cardinality();
float simScore = commonCnt / (float)(a.cardinality + QueryFpCardinality - commonCnt);
if (simScore >= MinimumSimilarity)
{
sm = ReadFingerprintRec_To_StructSearchMatch(a);
sm.SearchType = StructureSearchType.MolSim;
sm.MatchScore = simScore;
matchList.Add(sm);
}
}
}
catch (Exception ex)
{
string msg = ex.Message;
msg += string.Format("\r\nfi: {0}, fs.Name: {1}, sm: {2}", fi, fs.Name, sm != null ? sm.Serialize() : "");
DebugLog.Message(DebugLog.FormatExceptionMessage(ex, msg));
throw new Exception(msg, ex);
}
return;
}