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root/OpenMD/trunk/src/brains/ForceField.hpp
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Comparing branches/development/src/UseTheForce/ForceField.hpp (file contents):
Revision 1467 by gezelter, Sat Jul 17 15:33:03 2010 UTC vs.
Revision 1535 by gezelter, Fri Dec 31 18:31:56 2010 UTC

# Line 65 | Line 65
65   #include "types/TorsionType.hpp"
66   #include "types/InversionType.hpp"
67   #include "types/NonBondedInteractionType.hpp"
68 – #include "UseTheForce/fForceOptions.h"
68   namespace OpenMD {
69  
70    /**
# Line 83 | Line 82 | namespace OpenMD {
82      typedef TypeContainer<InversionType, 4> InversionTypeContainer;
83      typedef TypeContainer<NonBondedInteractionType, 2> NonBondedInteractionTypeContainer;
84      
85 <    ForceField();
85 >    ForceField();
86      
87 <    virtual ~ForceField();
87 >    virtual ~ForceField() {};
88  
89      std::string getForceFieldFileName() {
90        return forceFieldFileName_;
# Line 98 | Line 97 | namespace OpenMD {
97      virtual void parse(const std::string& filename) = 0;  
98  
99      AtomType* getAtomType(const std::string &at);
100 +    AtomType* getAtomType(int ident);
101      BondType* getBondType(const std::string &at1, const std::string &at2);
102      BendType* getBendType(const std::string &at1, const std::string &at2,
103                            const std::string &at3);
# Line 139 | Line 139 | namespace OpenMD {
139        return atomTypeCont_.size();
140      }
141  
142 <    AtomTypeContainer getAtomTypes() {
143 <      return atomTypeCont_;
142 >    AtomTypeContainer* getAtomTypes() {
143 >      return &atomTypeCont_;
144      }
145      
146 <    NonBondedInteractionTypeContainer getNonBondedInteractionTypes() {
147 <      return nonBondedInteractionTypeCont_;
146 >    NonBondedInteractionTypeContainer* getNonBondedInteractionTypes() {
147 >      return &nonBondedInteractionTypeCont_;
148      }
149          
150      bool addAtomType(const std::string &at, AtomType* atomType);
# Line 173 | Line 173 | namespace OpenMD {
173      
174      ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;}
175  
176 –    void setFortranForceOptions(void);
177 –
178 –
176    protected:
177  
178      AtomTypeContainer atomTypeCont_;    
# Line 185 | Line 182 | namespace OpenMD {
182      InversionTypeContainer inversionTypeCont_;
183      NonBondedInteractionTypeContainer nonBondedInteractionTypeCont_;
184      ForceFieldOptions forceFieldOptions_;
185 +    std::map<int, std::string> atypeIdentToName;
186      
187    private:  
188 <    std::string ffPath_;
189 <    
192 <    std::string wildCardAtomTypeName_;
193 <    
188 >    std::string ffPath_;    
189 >    std::string wildCardAtomTypeName_;    
190      std::string forceFieldFileName_;    
191      
192    };

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