#ifndef BarostatFunctions #define BarostatFunctions #include "TrajectoryDS.h" #include "CompFrcDS.h" #include "CrdManipDS.h" #include "pmeDirectDS.h" #include "pmeRecipDS.h" #include "BSplineDS.h" #include "CellManipDS.h" #include "TimingsDS.h" void PrepMCBarostat(trajcon *tj, coord *crd); double CurrentSystemPressure(Energy *sysUV, coord *crd); void GridScaleCoord(coord *crd, prmtop *tp, double* chi, dircon *dcinp, reccon *rcinp, bckit *PPk, cellgrid *CG, trajcon *tj); void BerendsenBarostat(coord *crd, prmtop *tp, trajcon *tj, Energy *sysUV, dircon *dcinp, reccon *rcinp, bckit *PPk, cellgrid *CG); void CheckPrimarySectors(cellgrid*CG); void MonteCarloBarostat(coord *crd, prmtop *tp, trajcon *tj, Energy *sysUV, dircon *dcinp, FrcTab *Etab, FrcTab *EHtab, reccon *rcinp, bckit *PPk, cellgrid *CG, execon *etimers); #endif