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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 1502 by gezelter, Sat Oct 2 19:53:32 2010 UTC vs.
Revision 1528 by gezelter, Fri Dec 17 20:11:05 2010 UTC

# Line 67 | Line 67 | namespace OpenMD {
67      static InteractionManager* Instance();
68      static void setForceField(ForceField *ff) {forceField_ = ff;};    
69  
70 <    static void doPrePair(AtomType* atype1,
71 <                          AtomType* atype2,
72 <                          RealType rij,
73 <                          RealType &rho_i_at_j,
74 <                          RealType &rho_j_at_i);
70 >    static void setCutoffRadius(RealType rcut);
71 >    static void setSwitchingRadius(RealType rsw);
72 >    static void useShiftedForce();
73 >    static void useShiftedPot();
74  
76 –    static void doPreForce(AtomType* atype,
77 –                           RealType rho,      
78 –                           RealType &frho,
79 –                           RealType &dfrhodrho);
80 –
81 –    static void doSkipCorrection(AtomType* atype1,      
82 –                                 AtomType* atype2,
83 –                                 Vector3d d,
84 –                                 RealType rij,
85 –                                 RealType &skippedCharge1,
86 –                                 RealType &skippedCharge2,
87 –                                 RealType sw,
88 –                                 RealType electroMult,
89 –                                 RealType &pot,
90 –                                 RealType &vpair,
91 –                                 Vector3d &f1,
92 –                                 Mat3x3d eFrame1,
93 –                                 Mat3x3d eFrame2,
94 –                                 Vector3d &t1,
95 –                                 Vector3d &t2);
96 –    
97 –    static void doSelfCorrection(AtomType* atype,
98 –                                 Mat3x3d eFrame,
99 –                                 RealType skippedCharge,
100 –                                 RealType &pot,
101 –                                 Vector3d &t);
102 –
103 –    static RealType getCutoff();
104 –
75      // Fortran support routines
76  
77 <    static void do_prepair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
78 <    static void do_preforce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho);
79 <    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);    
80 <    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);
81 <    static void do_self_correction(int *atid, RealType *eFrame, RealType *skippedCharge, RealType *pot, RealType *t);
82 <  
77 >    static void doPrePair(int *atid1, int *atid2, RealType *rij, RealType *rho_i_at_j, RealType *rho_j_at_i);
78 >    static void doPreForce(int *atid, RealType *rho, RealType *frho, RealType *dfrhodrho);
79 >    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);    
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 137 | Line 108 | namespace OpenMD {
108       * natural data structures are a map between the pair, and a set
109       * of non-bonded interactions.
110       */
111 <    static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;
141 <    
142 <
111 >    static map<pair<AtomType*, AtomType*>, set<NonBondedInteraction*> > interactions_;    
112    };
113   }
114   #endif

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