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List:       kde-commits
Subject:    playground/utils/kfile-chemical/STRIGI/src/mdl-molfile
From:       Egon Willighagen <e.willighagen () science ! ru ! nl>
Date:       2007-06-02 8:44:25
Message-ID: 1180773865.627313.26758.nullmailer () svn ! kde ! org
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SVN commit 670632 by egonw:

Store atom and bond counts.


 M  +12 -1     mdlmolfilelineanalyzer.cpp  
 M  +5 -0      mdlmolfilelineanalyzer.h  


--- trunk/playground/utils/kfile-chemical/STRIGI/src/mdl-molfile/mdlmolfilelineanalyzer.cpp \
#670631:670632 @@ -36,11 +36,15 @@
 
 const string MdlMolfileLineAnalyzerFactory::nameFieldName("Name");
 const string MdlMolfileLineAnalyzerFactory::formulaFieldName("chemistry.molecular_formula");
 +const string MdlMolfileLineAnalyzerFactory::atomCountFieldName("chemistry.atom_count");
 +const string MdlMolfileLineAnalyzerFactory::bondCountFieldName("chemistry.bond_count");
  
 void
 MdlMolfileLineAnalyzerFactory::registerFields(FieldRegister& reg) {
     nameField = reg.registerField(nameFieldName, FieldRegister::stringType, 1, 0);
     formulaField = reg.registerField(formulaFieldName, FieldRegister::stringType, 1, \
0); +    atomCountField = reg.registerField(atomCountFieldName, \
FieldRegister::integerType, 1, 0); +    bondCountField = \
reg.registerField(bondCountFieldName, FieldRegister::integerType, 1, 0);  }
 
 void
@@ -50,6 +54,7 @@
     finished = 0;
     linecount = 0;
     atomcount = 0;
+    bondcount = 0;
 }
 
 void
@@ -67,8 +72,14 @@
         }
     }
     else if (linecount == 4) {
+        // extract atom count
         atomcount = atoi(line.substr(0,2).c_str());
-    //extract atomcount
+        // extract bond count
+        bondcount = atoi(line.substr(3,2).c_str());
+
+        // store them
+        result->addValue(factory->atomCountField, atomcount);
+        result->addValue(factory->bondCountField, bondcount);
     }
     else if ((linecount > 4) && (linecount <= atomcount)) {
         string element = line.substr(31,33);
--- trunk/playground/utils/kfile-chemical/STRIGI/src/mdl-molfile/mdlmolfilelineanalyzer.h \
#670631:670632 @@ -41,6 +41,7 @@
     void trim(std::string& str);
     unsigned int linecount;
     unsigned int atomcount;
+    unsigned int bondcount;
     std::map<std::string, unsigned int> m_formula;
 public:
     /**
@@ -53,8 +54,12 @@
 public:
    static const std::string nameFieldName;
    static const std::string formulaFieldName;
+   static const std::string atomCountFieldName;
+   static const std::string bondCountFieldName;
    const Strigi::RegisteredField* nameField;
    const Strigi::RegisteredField* formulaField;
+   const Strigi::RegisteredField* atomCountField;
+   const Strigi::RegisteredField* bondCountField;
    const char* name() const {
        return "MdlMolfileLineAnalyzer";
    }


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