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root/group/branches/new_design/OOPSE-3.0/src/UseTheForce/ForceField.hpp
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Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/ForceField.hpp (file contents):
Revision 1735 by tim, Fri Nov 12 17:40:03 2004 UTC vs.
Revision 1758 by tim, Fri Nov 19 17:56:32 2004 UTC

# Line 37 | Line 37
37   #define MK_STR(s) # s
38   #define STR_DEFINE(t, s) t = MK_STR(s)
39  
40 + #include <string>
41   #include <utilities>
42  
42 – #include "utils/Tuple.hpp"
43 – #include "types/ShapeAtomType.hpp"
43   #include "io/basic_ifstrstream.hpp"
44   #include "utils/TypeContainer.hpp"
45 + #include "types/AtomType.hpp"
46 + #include "types/BondType.hpp"
47 + #include "types/BendType.hpp"
48 + #include "types/TorsionType.hpp"
49  
50   namespace oopse {
51  
# Line 62 | Line 65 | class ForceField{
65              hasVariant_ = true;
66              variant_ = variant;
67          }
68 <        virtual void readParams() = 0;  
68 >        
69 >        virtual void parse(const std::string& filename) = 0;  
70  
71          AtomType* getAtomType(const std::string &at);
72          BondType* getBondType(const std::string &at1, const std::string &at2);
# Line 71 | Line 75 | class ForceField{
75          TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
76                                            const std::string &at3, const std::string &at4);
77  
78 +        //avoid make virtual function public
79 +        //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
80          virtual double getRcutFromAtomType(AtomType* at);
81  
82          std::string getWildCard() {
# Line 83 | Line 89 | class ForceField{
89  
90      protected:
91          
92 <        void addAtomType(const std::string &at, AtomType* atomType);
93 <        void addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
94 <        void addBendType(const std::string &at1, const std::string &at2,
92 >        bool addAtomType(const std::string &at, AtomType* atomType);
93 >        bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
94 >        bool addBendType(const std::string &at1, const std::string &at2,
95                                      const std::string &at3, BendType* bendType);
96 <        void addTorsionType(const std::string &at1, const std::string &at2,
96 >        bool addTorsionType(const std::string &at1, const std::string &at2,
97                                            const std::string &at3, const std::string &at4, TorsionType* torsionType);
98  
99 +        ifstrstream* openForceFieldFile(const std::string& filename);
100      private:  
101          std::string ffPath_;
95 –        ifstrstream forceFile_;
102          bool hasVariant_;
103          std::string variant_;
104  
# Line 109 | Line 115 | class ForceField{
115          TorsionTypeContainer torsionTypeCont_;
116   };
117  
112 – typedef GenericFactory<ForceField> ForceFieldFactory;
118  
119   }//end namespace oopse
120   #endif

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