/// <summary>
/// Read next fingerprint rec from file
/// </summary>
/// <param name="fi"></param>
/// <returns></returns>
public FingerprintRec ReadFingerprintRec(
int fi)
{
if (Rfpa == null || Rfpa.reader != ReadStreams[fi]) // start reading file
{
Rfpa = new ReadFingerprintRecArgs();
Rfpa.Initialize(ReadStreams[fi], FpLengthInLongs);
}
if (!ReadRawFingerprintRec(Rfpa))
{
return(null); // end of file
}
FingerprintRec r = new FingerprintRec();
r.molId = Rfpa.uci;
r.SrcId = Rfpa.src;
string cid = ASCIIEncoding.ASCII.GetString(Rfpa.cidBytes, 0, Rfpa.cidLength);
r.Cid = CompoundIdNormalizeForDatabase(cid);
r.Cardinality = Rfpa.cardinality;
r.Fingerprint = (long[])Rfpa.fingerprint.Clone();
return(r);
}
/// <summary>
/// ReadFingerprintRec
/// </summary>
/// <returns></returns>
public FingerprintRec ReadFingerprintRec()
{
if (Rsi < 0)
{
Rsi = 0; // first file
}
FingerprintRec r = ReadFingerprintRec(Rsi);
while (r == null) // if end of file try going to next
{
if (Rsi + 1 >= ReadStreams.Length)
{
return(null);
}
Rsi++;
Rfpa = new ReadFingerprintRecArgs();
Rfpa.Initialize(ReadStreams[Rsi], FpLengthInLongs);
r = ReadFingerprintRec(Rsi);
}
r.molId = Rfpa.uci;
r.SrcId = Rfpa.src;
string cid = ASCIIEncoding.ASCII.GetString(Rfpa.cidBytes, 0, Rfpa.cidLength);
r.Cid = CompoundIdNormalizeForDatabase(cid);
r.Cardinality = Rfpa.cardinality;
r.Fingerprint = (long[])Rfpa.fingerprint.Clone();
return(r);
}
/// <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;
}
