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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 1535 by gezelter, Fri Dec 31 18:31:56 2010 UTC vs.
Revision 1568 by gezelter, Wed May 25 16:20:37 2011 UTC

# Line 78 | Line 78 | namespace OpenMD {
78  
79      // Fortran support routines
80  
81 <    static void doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
82 <    static void doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho);
83 <    static void doPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, int *topoDist, RealType *pot, RealType *vpair, RealType *f1, RealType *eFrame1, RealType *eFrame2, RealType *A1, RealType *A2, RealType *t1, RealType *t2, RealType *rho1, RealType *rho2, RealType *dfrho1, RealType *dfrho2, RealType *fshift1, RealType *fshift2);    
84 <    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);
85 <    static void doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t);
81 >    static void doPrePair(InteractionData idat);
82 >    static void doPreForce(SelfData sdat);
83 >    static void doPair(InteractionData idat);    
84 >    static void doSkipCorrection(InteractionData idat);
85 >    static void doSelfCorrection(SelfData sdat);
86      static RealType getSuggestedCutoffRadius(int *atid1);  
87      static RealType getSuggestedCutoffRadius(AtomType *atype);
88 <    static void setSwitch(RealType *rIn, RealType *rOut);
89 <    static void getSwitch(RealType *r2, RealType *sw, RealType *dswdr, RealType *r, int *in_switching_region);
88 >    SwitchingFunction* getSwitchingFunction() {return switcher_;}
89      
90    private:
91      virtual ~InteractionManager() { }
# Line 100 | Line 99 | namespace OpenMD {
99  
100      static void setupCutoffs();
101      static void setupSwitching();
102 <    static void setupNeighborlists();
102 >    static void setupElectrostatics();
103  
104      static SimInfo* info_;
105      static LJ* lj_;
# Line 117 | Line 116 | namespace OpenMD {
116      static RealType rSwitch_;         /**< inner radius of switching function */
117      static CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
118      static SwitchingFunctionType sft_;/**< Type of switching function in use */
120 –    static RealType listRadius_;      /**< Verlet neighbor list radius */
121 –    static RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
119  
120      static RealType vdwScale_[4];
121      static RealType electrostaticScale_[4];

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