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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 1720 by tim, Sat Nov 6 05:21:55 2004 UTC vs.
Revision 1807 by tim, Tue Nov 30 22:43:51 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 <utilities>
40 > #include <string>
41 > #include <utility>
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  
52   /**
53 < * @class ForceFiled ForceField.hpp ''UseTheForce/ForceField.hpp"
53 > * @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp"
54   * @brief
55   */
56   class ForceField{
57  
58      public:
59  
60 +        typedef TypeContainer<AtomType, 1> AtomTypeContainer;
61 +        typedef TypeContainer<BondType, 2> BondTypeContainer;
62 +        typedef TypeContainer<BendType, 3> BendTypeContainer;
63 +        typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
64 +        
65          ForceField();
66  
67 <        virtual ~ForceFields(){}
67 >        virtual ~ForceField(){}
68  
69 <        void setVariant(const std::string &variant) {
70 <            hasVariant_ = true;
63 <            variant_ = variant;
69 >        std::string getForceFieldFileName() {
70 >            return forceFieldFileName_;
71          }
65 –        virtual void readParams() = 0;  
72  
73 +        void setForceFieldFileName(const std::string& filename) {
74 +            forceFieldFileName_ = filename;
75 +        }
76 +        
77 +        virtual void parse(const std::string& filename) = 0;  
78 +
79          AtomType* getAtomType(const std::string &at);
80          BondType* getBondType(const std::string &at1, const std::string &at2);
81          BendType* getBendType(const std::string &at1, const std::string &at2,
# Line 71 | Line 83 | class ForceField{
83          TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
84                                            const std::string &at3, const std::string &at4);
85  
86 <        double getRcutForAtomType(AtomType* at);
86 >        BondType* getExactBondType(const std::string &at1, const std::string &at2);
87 >        BendType* getExactBendType(const std::string &at1, const std::string &at2,
88 >                                    const std::string &at3);
89 >        TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2,
90 >                                          const std::string &at3, const std::string &at4);
91  
92 +
93 +        //avoid make virtual function public
94 +        //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
95 +        virtual double getRcutFromAtomType(AtomType* at);
96 +
97          std::string getWildCard() {
98              return wildCardAtomTypeName_;
99          }
# Line 81 | Line 102 | class ForceField{
102              wildCardAtomTypeName_ = wildCard;
103          }
104  
105 <    protected:
105 >
106 >        unsigned int getNAtomType() {
107 >            return atomTypeCont_.size();
108 >        }
109          
110 <        void addAtomType(const std::string &at, AtomType* atomType);
111 <        void addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
112 <        void addBendType(const std::string &at1, const std::string &at2,
110 >        bool addAtomType(const std::string &at, AtomType* atomType);
111 >
112 >        bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
113 >
114 >        bool addBendType(const std::string &at1, const std::string &at2,
115                                      const std::string &at3, BendType* bendType);
116 <        void addTorsionType(const std::string &at1, const std::string &at2,
116 >
117 >        bool addTorsionType(const std::string &at1, const std::string &at2,
118                                            const std::string &at3, const std::string &at4, TorsionType* torsionType);
119  
120 <    private:  
94 <        std::string ffPath_;
95 <        ifstrstream forceFile_;
96 <        bool hasVariant_;
97 <        std::string variant_;
120 >        ifstrstream* openForceFieldFile(const std::string& filename);
121  
122 <        std::string wildCardAtomTypeName_;
122 >    protected:
123  
101 –        typedef TypeContainer<AtomType, 1> AtomTypeContainer;
102 –        typedef TypeContainer<BondType, 2> BondTypeContainer;
103 –        typedef TypeContainer<BendType, 3> BendTypeContainer;
104 –        typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
105 –
124          AtomTypeContainer atomTypeCont_;    
125          BondTypeContainer bondTypeCont_;
126          BendTypeContainer bendTypeCont_;
127          TorsionTypeContainer torsionTypeCont_;
128 +        
129 +    private:  
130 +        std::string ffPath_;
131 +
132 +        std::string wildCardAtomTypeName_;
133 +
134 +        std::string forceFieldFileName_;
135   };
136  
112 – typedef GenericFactory<ForceField> ForceFieldFactory;
137  
138   }//end namespace oopse
139   #endif

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