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root/OpenMD/trunk/src/openbabel/fingerprint.hpp
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Comparing trunk/src/openbabel/fingerprint.hpp (file contents):
Revision 1080 by tim, Wed Nov 16 21:22:51 2005 UTC vs.
Revision 1081 by gezelter, Thu Oct 19 20:49:05 2006 UTC

# Line 78 | Line 78 | class OBAPI OBFingerprint (public)
78                          return((double)andbits/(double)orbits);
79          };
80          
81 <        static const unsigned int bitsperint;// = 8 * sizeof(unsigned int);
81 >        static unsigned int Getbitsperint(){ return bitsperint; }
82  
83   private:
84          ///Function object to set bits
# Line 100 | Line 100 | class OBAPI OBFingerprint (public)
100          ///See Marshall Cline's C++ FAQ Lite document, www.parashift.com/c++-faq-lite/".
101          static FPMapType& FPtsMap()
102          {
103 <                static FPMapType* fptm = new FPMapType;
103 >                static FPMapType* fptm = NULL;
104 >                if (!fptm)
105 >                  fptm = new FPMapType;
106                  return *fptm;
107          };
108  
# Line 113 | Line 115 | class OBAPI OBFingerprint (public)
115          
116   private:
117          static OBFingerprint* _pDefault;
118 +        static const unsigned int bitsperint;// = 8 * sizeof(unsigned int);
119 +        static int rubbish;
120   };
121  
122  
# Line 135 | Line 139 | struct OBAPI FptIndex
139          FptIndexHeader header;
140          std::vector<unsigned int> fptdata;
141          std::vector<unsigned int> seekdata;
142 +        bool Read(std::istream* pIndexstream);
143 +        ///\brief Returns pointer to FP used or NULL and an error message
144 +        OBFingerprint* CheckFP();
145   };
146  
147   /// \brief Class to search fingerprint index files
# Line 172 | Line 179 | class OBAPI FastSearchIndexer (public)
179   {
180   //see end of cpp file for detailed documentation
181   public:
182 +        ///\brief Constructor with a new index
183          FastSearchIndexer(std::string& datafilename, std::ostream* os, std::string& fpid,
184                          int FptBits=0);
185 +
186 +        ///\brief Constructor using existing index
187 +        FastSearchIndexer(FptIndex* pindex, std::ostream* os);
188 +        
189          ~FastSearchIndexer();
190  
191          ///\brief Called for each object

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