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root/OpenMD/branches/devel_omp/src/brains/ForceManager.hpp
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Comparing branches/development/src/brains/ForceManager.hpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1483 by gezelter, Tue Jul 27 21:17:31 2010 UTC

# Line 52 | Line 52
52  
53   #include "brains/SimInfo.hpp"
54   #include "primitives/Molecule.hpp"
55 + #include "nonbonded/LJ.hpp"
56 + #include "nonbonded/GB.hpp"
57 + #include "nonbonded/EAM.hpp"
58 +
59   namespace OpenMD {
60    /**
61     * @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
# Line 67 | Line 71 | namespace OpenMD {
71    class ForceManager {
72  
73    public:
74 <    ForceManager(SimInfo * info) : info_(info) {}
75 <        
74 >    
75 >    ForceManager(SimInfo * info);                          
76      virtual ~ForceManager() {}
77  
78      // public virtual functions should be avoided
79      /**@todo needs refactoring */
80      virtual void calcForces();
81 +    virtual void init() {};
82  
78 –    virtual void init() {}
83    protected:
84  
85 <    virtual void preCalculation();
82 <        
85 >    virtual void preCalculation();        
86      virtual void calcShortRangeInteraction();
84 –
87      virtual void calcLongRangeInteraction();
86 –
88      virtual void postCalculation();
89  
90      SimInfo * info_;        
90 –
91      std::map<Bend*, BendDataSet> bendDataSets;
92      std::map<Torsion*, TorsionDataSet> torsionDataSets;
93      std::map<Inversion*, InversionDataSet> inversionDataSets;
94      Mat3x3d tau;
95 +
96 +    bool NBforcesInitialized_;
97 +    LJ* lj_;
98 +    GB* gb_;
99 +    EAM* eam_;
100      
101    };
102  

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