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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 762 by gezelter, Mon Nov 21 22:59:02 2005 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"
# 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
# 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    protected:
142  
143      AtomTypeContainer atomTypeCont_;    
144      BondTypeContainer bondTypeCont_;
145      BendTypeContainer bendTypeCont_;
146      TorsionTypeContainer torsionTypeCont_;
147 <        
147 >    ForceFieldOptions forceFieldOptions_;
148 >    
149    private:  
150      std::string ffPath_;
151  

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