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root/OpenMD/trunk/src/brains/ForceField.hpp
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Comparing trunk/src/UseTheForce/ForceField.hpp (file contents):
Revision 749 by tim, Wed Nov 16 23:10:02 2005 UTC vs.
Revision 1151 by chuckv, Fri Jul 6 18:15:03 2007 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  
# Line 63 | Line 61
61   #include "types/BondType.hpp"
62   #include "types/BendType.hpp"
63   #include "types/TorsionType.hpp"
64 <
64 > #include "types/NonBondedInteractionType.hpp"
65 > #include "UseTheForce/fForceOptions.h"
66   namespace oopse {
67  
68    /**
# Line 78 | Line 77 | namespace oopse {
77      typedef TypeContainer<BondType, 2> BondTypeContainer;
78      typedef TypeContainer<BendType, 3> BendTypeContainer;
79      typedef TypeContainer<TorsionType, 4> TorsionTypeContainer;
80 +                typedef TypeContainer<NonBondedInteractionType, 2> NonBondedInteractionTypeContainer;
81          
82      ForceField();
83  
# Line 99 | Line 99 | namespace oopse {
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);
102 <
102 >                NonBondedInteractionType* getNonBondedInteractionType(const std::string &at1, const std::string &at2);
103 >                                                                                                                        
104      BondType* getExactBondType(const std::string &at1, const std::string &at2);
105      BendType* getExactBendType(const std::string &at1, const std::string &at2,
106                                 const std::string &at3);
# Line 107 | Line 108 | namespace oopse {
108                                       const std::string &at2,
109                                       const std::string &at3,
110                                       const std::string &at4);
111 +                NonBondedInteractionType* getExactNonBondedInteractionType(const std::string &at1, const std::string &at2);
112  
113  
114      //avoid make virtual function public
115      //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
116 <    virtual double getRcutFromAtomType(AtomType* at);
116 >    virtual RealType getRcutFromAtomType(AtomType* at);
117  
118      std::string getWildCard() {
119        return wildCardAtomTypeName_;
# Line 137 | Line 139 | namespace oopse {
139      bool addTorsionType(const std::string &at1, const std::string &at2,
140                          const std::string &at3, const std::string &at4, TorsionType* torsionType);
141  
142 +    bool addNonBondedInteractionType(const std::string &at1, const std::string &at2,
143 +                        NonBondedInteractionType* nbiType);
144 +
145      ifstrstream* openForceFieldFile(const std::string& filename);
146  
147      ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;}
148 +
149 +    void setFortranForceOptions(void);
150    protected:
151  
152      AtomTypeContainer atomTypeCont_;    
153      BondTypeContainer bondTypeCont_;
154      BendTypeContainer bendTypeCont_;
155      TorsionTypeContainer torsionTypeCont_;
156 +    NonBondedInteractionTypeContainer nonBondedInteractionTypeCont_;
157      ForceFieldOptions forceFieldOptions_;
158      
159    private:  

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