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root/group/branches/new_design/OOPSE-4/src/UseTheForce/DUFF.hpp
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Comparing branches/new_design/OOPSE-4/src/UseTheForce/DUFF.hpp (file contents):
Revision 1756 by tim, Thu Nov 18 23:26:27 2004 UTC vs.
Revision 1807 by tim, Tue Nov 30 22:43:51 2004 UTC

# Line 34 | Line 34 | namespace oopse {
34   #define USETHEFORCE_DUFF_HPP
35  
36   #include "UseTheForce/ForceField.hpp"
37 + #include "io/SectionParserManager.hpp"
38   namespace oopse {
39  
40   /**
41   * @class DUFF DUFF.hpp "UseTheForce/DUFF.hpp"
42 < *
42 > * @brief Dipole United Atom Force Field Parser
43   */
44   class DUFF : public ForceField {
45      public:
46 <        virtual void parse(const std::string& filename = "DUFF.frc");
46 >        DUFF();
47 >        virtual void parse(const std::string& filename);
48  
49      private:
50 <
50 >        SectionParserManager spMan_;
51 >        /*
52          enum ParseState {
53              AtomTypeSection,
54 +            DirectionalAtomTypeSection,
55              BondTypeSection,
56              BendTypeSection,
57              TorsionTypeSection,
# Line 56 | Line 60 | class DUFF : public ForceField {
60  
61          ParseState getSection(const std::string& section);
62          
63 <        void parseAtomType(const std::string& line, int lineNo);
63 >        void parseAtomType(const std::string& line, int lineNo, int& ident);
64          void parseBondType(const std::string& line, int lineNo);
65          void parseBendType(const std::string& line, int lineNo);
66          void parseTorsionType(const std::string& line, int lineNo);
67 <
67 >        */
68   };
69  
70   //declare the funtion to create DUFF

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