#ifndef VirtualSiteHeadings #define VirtualSiteHeadings #include "TopologyDS.h" #include "CrdManipDS.h" #include "CellManipDS.h" #include "TrajectoryDS.h" void ExpandLJTables(prmtop *tp, double sig, double eps); void ReadEPRuleFile(prmtop *tp); void Connect1234(prmtop *tp); void AddNewElimPair(prmtop *tp, int atmH, int atmX, int atmY, int ncon); void AllocateElimList(prmtop *tp); void DetermineEPFrames(prmtop *tp); void XptLocator(double *aloc, double *agloc, double *bloc, double *cloc, double *dloc, double *eploc, double *epgloc, expt *tmr); #ifdef MPI void ExtraPointLocations(prmtop *tp, coord *crd, cellgrid *CG, trajcon *tj); #else void ExtraPointLocations(prmtop *tp, coord *crd, cellgrid *CG); #endif void CellXferEPForces(cell *C, prmtop *tp, coord *crd, cellgrid *CG); void TransferEPForces(prmtop *tp, coord *crd); #endif