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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 749 by tim, Wed Nov 16 23:10:02 2005 UTC

# Line 57 | Line 57
57   #include <utility>
58  
59   #include "io/basic_ifstrstream.hpp"
60 + #include "io/ForceFieldOptions.hpp"
61   #include "utils/TypeContainer.hpp"
62   #include "types/AtomType.hpp"
63   #include "types/BondType.hpp"
# Line 95 | Line 96 | namespace oopse {
96      AtomType* getAtomType(const std::string &at);
97      BondType* getBondType(const std::string &at1, const std::string &at2);
98      BendType* getBendType(const std::string &at1, const std::string &at2,
99 <                          const std::string &at3);
99 >                          const std::string &at3);
100      TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
101 <                                const std::string &at3, const std::string &at4);
101 >                                const std::string &at3, const std::string &at4);
102  
103      BondType* getExactBondType(const std::string &at1, const std::string &at2);
104      BendType* getExactBendType(const std::string &at1, const std::string &at2,
105 <                               const std::string &at3);
106 <    TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2,
107 <                                     const std::string &at3, const std::string &at4);
105 >                               const std::string &at3);
106 >    TorsionType* getExactTorsionType(const std::string &at1,
107 >                                     const std::string &at2,
108 >                                     const std::string &at3,
109 >                                     const std::string &at4);
110  
111  
112      //avoid make virtual function public
# Line 125 | Line 128 | namespace oopse {
128          
129      bool addAtomType(const std::string &at, AtomType* atomType);
130  
131 <    bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
131 >    bool addBondType(const std::string &at1, const std::string &at2,
132 >                     BondType* bondType);
133  
134      bool addBendType(const std::string &at1, const std::string &at2,
135                       const std::string &at3, BendType* bendType);
# Line 135 | Line 139 | namespace oopse {
139  
140      ifstrstream* openForceFieldFile(const std::string& filename);
141  
142 +    ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;}
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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