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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 1504 by gezelter, Sat Oct 2 20:41:53 2010 UTC vs.
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC

# Line 67 | Line 67 | namespace OpenMD {
67      static InteractionManager* Instance();
68      static void setForceField(ForceField *ff) {forceField_ = ff;};    
69  
70 –    static RealType getCutoff();
70  
71 +
72      // Fortran support routines
73  
74 <    static void do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
75 <    static void do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho);
76 <    static void do_pair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult,RealType *electroMult, 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);    
77 <    static void do_skip_correction(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);
78 <    static void do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t);
79 <  
74 >    static void doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
75 >    static void doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho);
76 >    static void doPair(int *atid1, int *atid2, RealType *d, RealType *r, RealType *r2, RealType *rcut, RealType *sw, RealType *vdwMult,RealType *electroMult, 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);    
77 >    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);
78 >    static void doSelfCorrection(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t);
79 >    static RealType getSuggestedCutoffRadius(int *atid1);  
80      
81    private:
82      virtual ~InteractionManager() { }
# Line 106 | Line 106 | namespace OpenMD {
106       */
107      static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;
108      
109 –
109    };
110   }
111   #endif

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