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root/OpenMD/trunk/src/brains/ForceField.hpp
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Comparing trunk/src/UseTheForce/ForceField.hpp (file contents):
Revision 821 by chuckv, Wed Dec 28 21:42:43 2005 UTC vs.
Revision 1269 by gezelter, Tue Jul 1 13:28:23 2008 UTC

# Line 53 | Line 53
53   #include "config.h"
54   #include <string>
55   #include <utility>
56 + #include <vector>
57  
58   #include "io/basic_ifstrstream.hpp"
59   #include "io/ForceFieldOptions.hpp"
60   #include "utils/TypeContainer.hpp"
61 + #include "utils/Tuple.hpp"
62   #include "types/AtomType.hpp"
63   #include "types/BondType.hpp"
64   #include "types/BendType.hpp"
65   #include "types/TorsionType.hpp"
66 + #include "types/NonBondedInteractionType.hpp"
67   #include "UseTheForce/fForceOptions.h"
68   namespace oopse {
69  
# Line 76 | Line 79 | namespace oopse {
79      typedef TypeContainer<BondType, 2> BondTypeContainer;
80      typedef TypeContainer<BendType, 3> BendTypeContainer;
81      typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
82 +                typedef TypeContainer<NonBondedInteractionType, 2> NonBondedInteractionTypeContainer;
83          
84      ForceField();
85  
# Line 97 | Line 101 | namespace oopse {
101                            const std::string &at3);
102      TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
103                                  const std::string &at3, const std::string &at4);
104 <
104 >                NonBondedInteractionType* getNonBondedInteractionType(const std::string &at1, const std::string &at2);
105 >                                                                                                                        
106      BondType* getExactBondType(const std::string &at1, const std::string &at2);
107      BendType* getExactBendType(const std::string &at1, const std::string &at2,
108                                 const std::string &at3);
# Line 105 | Line 110 | namespace oopse {
110                                       const std::string &at2,
111                                       const std::string &at3,
112                                       const std::string &at4);
113 +                NonBondedInteractionType* getExactNonBondedInteractionType(const std::string &at1, const std::string &at2);
114  
115  
116      //avoid make virtual function public
117      //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
118 <    virtual double getRcutFromAtomType(AtomType* at);
118 >    virtual RealType getRcutFromAtomType(AtomType* at);
119  
120      std::string getWildCard() {
121        return wildCardAtomTypeName_;
# Line 135 | Line 141 | namespace oopse {
141      bool addTorsionType(const std::string &at1, const std::string &at2,
142                          const std::string &at3, const std::string &at4, TorsionType* torsionType);
143  
144 +    bool addNonBondedInteractionType(const std::string &at1, const std::string &at2,
145 +                        NonBondedInteractionType* nbiType);
146 +
147      ifstrstream* openForceFieldFile(const std::string& filename);
148  
149      ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;}
150  
151      void setFortranForceOptions(void);
152 +
153 +
154    protected:
155  
156      AtomTypeContainer atomTypeCont_;    
157      BondTypeContainer bondTypeCont_;
158      BendTypeContainer bendTypeCont_;
159      TorsionTypeContainer torsionTypeCont_;
160 +    NonBondedInteractionTypeContainer nonBondedInteractionTypeCont_;
161      ForceFieldOptions forceFieldOptions_;
162      
163    private:  
# Line 154 | Line 166 | namespace oopse {
166      std::string wildCardAtomTypeName_;
167  
168      std::string forceFieldFileName_;
157 –  };
169  
170 <
170 >
171 >  };
172   }//end namespace oopse
173   #endif
174  

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