MTK++ Latest version: 0.2.0

prepParser.h
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00001 
00033 #ifndef PREPPARSER_H
00034 #define PREPPARSER_H
00035 
00036 #include <map>
00037 #include <iostream>
00038 #include <string>
00039 #include <fstream>
00040 #include <iomanip>
00041 #include <stdlib.h>
00042 #include <sstream>
00043 #include <vector>
00044 
00045 #include "baseParser.h"
00046 
00047 namespace MTKpp
00048 {
00049 
00050 class collection;
00051 class molecule;
00052 class submolecule;
00053 class atom;
00054 class element;
00055 struct Bond;
00056 
00057 class stdLibrary;
00058 class stdGroup;
00059 class stdFrag;
00060 struct stdAtom;
00061 struct stdBond;
00062 struct stdImproper;
00063 struct stdLoop;
00064 struct stdAlias;
00065 struct stdRing;
00066 struct stdFeature;
00067 
00068 // ============================================================
00069 // Class : prepParser()
00070 // ------------------------------------------------------------
00078 // ============================================================
00079 class prepParser : public baseParser
00080 {
00081 public:
00082 
00086     prepParser();
00087 
00089     ~prepParser();
00090 
00095     int            openFile(const std::string &i);
00096 
00103     int           readHeader(std::string &name, std::string &symbol, double &charge);
00104 
00108     void           readFragment(stdFrag* pStdFrag);
00109 
00115     void           Read(const std::string &i, stdGroup* g);
00116 
00122     void           Read(const std::string &i, stdFrag* f);
00123 
00129     void           Write(const std::string &o, stdFrag* s);
00130 
00136     void           Write(const std::string &o, stdGroup* g);
00137 
00139     collection*    pCol;
00140 
00142     molecule*      pMol;
00143 
00145     submolecule*   pSmol;
00146 
00148     atom*          pAtom;
00149 
00151     std::ifstream iprep;
00152 };
00153 
00154 } // MTKpp namespace
00155 
00156 #endif // PREPPARSER_H
00157 

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