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root/OpenMD/branches/development/src/brains/ForceManager.hpp
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Comparing branches/development/src/brains/ForceManager.hpp (file contents):
Revision 1469 by gezelter, Mon Jul 19 14:07:59 2010 UTC vs.
Revision 1528 by gezelter, Fri Dec 17 20:11:05 2010 UTC

# Line 52 | Line 52
52  
53   #include "brains/SimInfo.hpp"
54   #include "primitives/Molecule.hpp"
55 < #include "nonbonded/LJ.hpp"
55 > #include "nonbonded/InteractionManager.hpp"
56  
57   namespace OpenMD {
58    /**
# Line 76 | Line 76 | namespace OpenMD {
76      // public virtual functions should be avoided
77      /**@todo needs refactoring */
78      virtual void calcForces();
79 <    virtual void init();
79 >    virtual void init() {};
80  
81    protected:
82  
# Line 86 | Line 86 | namespace OpenMD {
86      virtual void postCalculation();
87  
88      SimInfo * info_;        
89 –    LJ* lj_;
89      std::map<Bend*, BendDataSet> bendDataSets;
90      std::map<Torsion*, TorsionDataSet> torsionDataSets;
91      std::map<Inversion*, InversionDataSet> inversionDataSets;
92      Mat3x3d tau;
93  
94      bool NBforcesInitialized_;
95 +    InteractionManager* nbiMan_;
96      
97    };
98  

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