ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/branches/new_design/OOPSE-3.0/src/UseTheForce/DUFF.hpp
(Generate patch)

Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/DUFF.hpp (file contents):
Revision 1756 by tim, Thu Nov 18 23:26:27 2004 UTC vs.
Revision 1770 by tim, Tue Nov 23 17:53:43 2004 UTC

# Line 38 | Line 38 | namespace oopse {
38  
39   /**
40   * @class DUFF DUFF.hpp "UseTheForce/DUFF.hpp"
41 < *
41 > * @brief Dipole United Atom Force Field Parser
42   */
43   class DUFF : public ForceField {
44      public:
45 +        DUFF();
46          virtual void parse(const std::string& filename = "DUFF.frc");
47  
48      private:
49 <
49 >        SectionParserManager spMan_;
50 >        /*
51          enum ParseState {
52              AtomTypeSection,
53 +            DirectionalAtomTypeSection,
54              BondTypeSection,
55              BendTypeSection,
56              TorsionTypeSection,
# Line 56 | Line 59 | class DUFF : public ForceField {
59  
60          ParseState getSection(const std::string& section);
61          
62 <        void parseAtomType(const std::string& line, int lineNo);
62 >        void parseAtomType(const std::string& line, int lineNo, int& ident);
63          void parseBondType(const std::string& line, int lineNo);
64          void parseBendType(const std::string& line, int lineNo);
65          void parseTorsionType(const std::string& line, int lineNo);
66 <
66 >        */
67   };
68  
69   //declare the funtion to create DUFF

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines