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root/OpenMD/trunk/src/brains/ForceField.hpp
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Comparing trunk/src/UseTheForce/ForceField.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 50 | Line 50
50   #ifndef USETHEFORCE_FORCEFIELD_HPP
51   #define USETHEFORCE_FORCEFIELD_HPP
52  
53 < #define MK_STR(s) # s
54 < #define STR_DEFINE(t, s) t = MK_STR(s)
55 <
53 > #include "config.h"
54   #include <string>
55   #include <utility>
56  
57   #include "io/basic_ifstrstream.hpp"
58 + #include "io/ForceFieldOptions.hpp"
59   #include "utils/TypeContainer.hpp"
60   #include "types/AtomType.hpp"
61   #include "types/BondType.hpp"
62   #include "types/BendType.hpp"
63   #include "types/TorsionType.hpp"
64 <
64 > #include "UseTheForce/fForceOptions.h"
65   namespace oopse {
66  
67    /**
# Line 95 | Line 94 | namespace oopse {
94      AtomType* getAtomType(const std::string &at);
95      BondType* getBondType(const std::string &at1, const std::string &at2);
96      BendType* getBendType(const std::string &at1, const std::string &at2,
97 <                          const std::string &at3);
97 >                          const std::string &at3);
98      TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
99 <                                const std::string &at3, const std::string &at4);
99 >                                const std::string &at3, const std::string &at4);
100  
101      BondType* getExactBondType(const std::string &at1, const std::string &at2);
102      BendType* getExactBendType(const std::string &at1, const std::string &at2,
103 <                               const std::string &at3);
104 <    TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2,
105 <                                     const std::string &at3, const std::string &at4);
103 >                               const std::string &at3);
104 >    TorsionType* getExactTorsionType(const std::string &at1,
105 >                                     const std::string &at2,
106 >                                     const std::string &at3,
107 >                                     const std::string &at4);
108  
109  
110      //avoid make virtual function public
111      //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
112 <    virtual double getRcutFromAtomType(AtomType* at);
112 >    virtual RealType getRcutFromAtomType(AtomType* at);
113  
114      std::string getWildCard() {
115        return wildCardAtomTypeName_;
# Line 125 | Line 126 | namespace oopse {
126          
127      bool addAtomType(const std::string &at, AtomType* atomType);
128  
129 <    bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
129 >    bool addBondType(const std::string &at1, const std::string &at2,
130 >                     BondType* bondType);
131  
132      bool addBendType(const std::string &at1, const std::string &at2,
133                       const std::string &at3, BendType* bendType);
# Line 135 | Line 137 | namespace oopse {
137  
138      ifstrstream* openForceFieldFile(const std::string& filename);
139  
140 +    ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;}
141 +
142 +    void setFortranForceOptions(void);
143    protected:
144  
145      AtomTypeContainer atomTypeCont_;    
146      BondTypeContainer bondTypeCont_;
147      BendTypeContainer bendTypeCont_;
148      TorsionTypeContainer torsionTypeCont_;
149 <        
149 >    ForceFieldOptions forceFieldOptions_;
150 >    
151    private:  
152      std::string ffPath_;
153  

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