#ifndef NonbondedHeadings #define NonbondedHeadings #include "pmeDirectDS.h" #include "TopologyDS.h" #include "CompFrcDS.h" #include "CellManipDS.h" #include "TrajectoryDS.h" int TestBondedExclusion(int a1, int a2, prmtop *tp); void CompSameVgtECR(cell *C, atomc *atm1, int natm1, FrcTab *EFrc, dircon *dcinp, prmtop *tp); void CompIntrVgtECR(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp); void CompIntrVgtE(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp); void CompSameVeqECR(cell *C, atomc *atm1, int natm1, FrcTab *EFrc, dircon *dcinp, prmtop *tp); void CompIntrVeqECR(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp); void CompIntrVeqE(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp); void CompSameVgtECRnrg(cell *C, atomc *atm1, int natm1, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVgtECRnrg(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVgtEnrg(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompSameVeqECRnrg(cell *C, atomc *atm1, int natm1, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVeqECRnrg(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVeqEnrg(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompSameVgtECRnrgvir(cell *C, atomc *atm1, int natm1, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVgtECRnrgvir(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVgtEnrgvir(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp,prmtop *tp, Energy *sysU); void CompSameVeqECRnrgvir(cell *C, atomc *atm1, int natm1, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVeqECRnrgvir(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVeqEnrgvir(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompSameVgtECRnrgx(cell *C, atomc *atm1, int natm1, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVgtECRnrgx(cell *C, atomc *atm1, atomc *atm2,int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVgtEnrgx(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompSameVeqECRnrgx(cell *C, atomc *atm1, int natm1, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVeqECRnrgx(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); void CompIntrVeqEnrgx(cell *C, atomc *atm1, atomc *atm2, int *ordr1, int *ordr2, int natm1, int natm2, FrcTab *EFrc, dircon *dcinp, prmtop *tp, Energy *sysU); #endif