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root/OpenMD/branches/development/src/nonbonded/InteractionManager.hpp
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Comparing branches/development/src/nonbonded/InteractionManager.hpp (file contents):
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC vs.
Revision 1529 by gezelter, Mon Dec 27 18:35:59 2010 UTC

# Line 65 | Line 65 | namespace OpenMD {
65  
66    public:
67      static InteractionManager* Instance();
68 <    static void setForceField(ForceField *ff) {forceField_ = ff;};    
68 >    static void setForceField(ForceField *ff) {forceField_ = ff;}
69  
70 +    static void setCutoffRadius(RealType rcut) {rCut_ = rcut;}
71 +    static void setSwitchingRadius(RealType rsw) {rSwitch_ = rsw;}
72 +    static void useShiftedForce() ;
73 +    static void useShiftedPot();
74  
71 –
75      // Fortran support routines
76  
77      static void doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
# Line 77 | Line 80 | namespace OpenMD {
80      static void doSkipCorrection(int *atid1, int *atid2, RealType *d, RealType *r, RealType *skippedCharge1, RealType *skippedCharge2, RealType *sw, RealType *electroMult, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *t1, RealType *t2);
81      static void doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t);
82      static RealType getSuggestedCutoffRadius(int *atid1);  
83 +    static RealType getSuggestedCutoffRadius(AtomType *atype);  
84      
85    private:
86      virtual ~InteractionManager() { }
# Line 98 | Line 102 | namespace OpenMD {
102      static Morse* morse_;
103      static Electrostatic* electrostatic_;
104  
105 +    static RealType rCut_;
106 +    static RealType rSwitch_;
107 +
108      static map<int, AtomType*> typeMap_;
109      /**
110       * Each pair of atom types can have multiple interactions, so the
111       * natural data structures are a map between the pair, and a set
112       * of non-bonded interactions.
113       */
114 <    static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;
108 <    
114 >    static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;    
115    };
116   }
117   #endif

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