--- trunk/OOPSE/libmdtools/simulation_module.F90 2003/07/15 22:29:50 620 +++ trunk/OOPSE/libmdtools/simulation_module.F90 2003/07/16 21:30:56 626 @@ -27,20 +27,12 @@ module simulation integer, allocatable, dimension(:), public :: excludesGlobal integer, allocatable, dimension(:), public :: molMembershipList - real(kind=dp), save :: rcut2 = 0.0_DP - real(kind=dp), save :: rcut6 = 0.0_DP - real(kind=dp), save :: rlist2 = 0.0_DP real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv logical, public, save :: boxIsOrthorhombic public :: SimulationSetup public :: getNlocal public :: setBox - public :: setRcut - public :: getRcut - public :: getRlist - public :: getRrf - public :: getRt public :: getDielect public :: SimUsesPBC public :: SimUsesLJ @@ -89,10 +81,6 @@ contains thisSim = setThisSim - rcut2 = thisSim%rcut * thisSim%rcut - rcut6 = rcut2 * rcut2 * rcut2 - rlist2 = thisSim%rlist * thisSim%rlist - nExcludes_Global = CnGlobalExcludes nExcludes_Local = CnLocalExcludes @@ -198,61 +186,6 @@ contains return end subroutine setBox - subroutine setRcut(new_rcut, status) - real(kind = dp) :: new_rcut - integer :: myStatus, status - thisSim%rcut = new_rcut - rcut2 = thisSim%rcut * thisSim%rcut - rcut6 = rcut2 * rcut2 * rcut2 - status = 0 - return - end subroutine setRcut - - subroutine getRcut(thisrcut,rc2,rc6,status) - real( kind = dp ), intent(out) :: thisrcut - real( kind = dp ), intent(out), optional :: rc2 - real( kind = dp ), intent(out), optional :: rc6 - integer, optional :: status - - if (present(status)) status = 0 - - if (.not.simulation_setup_complete ) then - if (present(status)) status = -1 - return - end if - - thisrcut = thisSim%rcut - if(present(rc2)) rc2 = rcut2 - if(present(rc6)) rc6 = rcut6 - end subroutine getRcut - - subroutine getRlist(thisrlist,rl2,status) - real( kind = dp ), intent(out) :: thisrlist - real( kind = dp ), intent(out), optional :: rl2 - - integer, optional :: status - - if (present(status)) status = 0 - - if (.not.simulation_setup_complete ) then - if (present(status)) status = -1 - return - end if - - thisrlist = thisSim%rlist - if(present(rl2)) rl2 = rlist2 - end subroutine getRlist - - function getRrf() result(rrf) - real( kind = dp ) :: rrf - rrf = thisSim%rrf - end function getRrf - - function getRt() result(rt) - real( kind = dp ) :: rt - rt = thisSim%rt - end function getRt - function getDielect() result(dielect) real( kind = dp ) :: dielect dielect = thisSim%dielect