--- trunk/OOPSE/libmdtools/simulation_module.F90 2003/03/21 17:42:12 378 +++ trunk/OOPSE/libmdtools/simulation_module.F90 2003/09/05 21:28:52 747 @@ -6,7 +6,6 @@ module simulation use force_globals use vector_class use atype_module - use lj #ifdef IS_MPI use mpiSimulation #endif @@ -17,32 +16,23 @@ module simulation #define __FORTRAN90 #include "fSimulation.h" - type (simtype), public :: thisSim + type (simtype), public, save :: thisSim logical, save :: simulation_setup_complete = .false. - integer, public, save :: natoms + integer, public, save :: nLocal, nGlobal integer, public, save :: nExcludes_Global = 0 integer, public, save :: nExcludes_Local = 0 integer, allocatable, dimension(:,:), public :: excludesLocal 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), save :: box - + real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv + logical, public, save :: boxIsOrthorhombic public :: SimulationSetup public :: getNlocal public :: setBox - public :: setBox_3d - public :: getBox - public :: setRcut - public :: getRcut - public :: getRlist - public :: getRrf - public :: getRt public :: getDielect public :: SimUsesPBC public :: SimUsesLJ @@ -54,31 +44,23 @@ module simulation public :: SimRequiresPrepairCalc public :: SimRequiresPostpairCalc public :: SimUsesDirectionalAtoms - - interface getBox - module procedure getBox_3d - module procedure getBox_1d - end interface - interface setBox - module procedure setBox_3d - module procedure setBox_1d - end interface - contains - subroutine SimulationSetup(setThisSim, nComponents, c_idents, & + subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & + CmolMembership, & status) type (simtype) :: setThisSim - integer, intent(inout) :: nComponents - integer, dimension(nComponents),intent(inout) :: c_idents + integer, intent(inout) :: CnGlobal, CnLocal + integer, dimension(CnLocal),intent(inout) :: c_idents integer :: CnLocalExcludes integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal integer :: CnGlobalExcludes integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal + integer, dimension(CnGlobal),intent(in) :: CmolMembership !! Result status, success = 0, status = -1 integer, intent(out) :: status integer :: i, me, thisStat, alloc_stat, myNode @@ -93,24 +75,25 @@ contains status = 0 ! copy C struct into fortran type + + nLocal = CnLocal + nGlobal = CnGlobal + thisSim = setThisSim - natoms = nComponents - rcut2 = thisSim%rcut * thisSim%rcut - rcut6 = rcut2 * rcut2 * rcut2 - rlist2 = thisSim%rlist * thisSim%rlist - box = thisSim%box nExcludes_Global = CnGlobalExcludes nExcludes_Local = CnLocalExcludes - call InitializeForceGlobals(natoms, thisStat) + call InitializeForceGlobals(nLocal, thisStat) if (thisStat /= 0) then + write(default_error,*) "SimSetup: InitializeForceGlobals error" status = -1 return endif call InitializeSimGlobals(thisStat) if (thisStat /= 0) then + write(default_error,*) "SimSetup: InitializeSimGlobals error" status = -1 return endif @@ -159,22 +142,19 @@ contains deallocate(c_idents_Row) endif -#else - do i = 1, nComponents +#endif + +! We build the local atid's for both mpi and nonmpi + do i = 1, nLocal me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) atid(i) = me enddo -#endif - !! Create neighbor lists - call expandNeighborList(nComponents, thisStat) - if (thisStat /= 0) then - status = -1 - return - endif + + do i = 1, nExcludes_Local excludesLocal(1,i) = CexcludesLocal(1,i) excludesLocal(2,i) = CexcludesLocal(2,i) @@ -183,110 +163,31 @@ contains do i = 1, nExcludes_Global excludesGlobal(i) = CexcludesGlobal(i) enddo - + + do i = 1, nGlobal + molMemberShipList(i) = CmolMembership(i) + enddo + if (status == 0) simulation_setup_complete = .true. end subroutine SimulationSetup - subroutine setBox_3d(new_box_size) - real(kind=dp), dimension(3) :: new_box_size + subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) + real(kind=dp), dimension(3,3) :: cHmat, cHmatInv + integer :: cBoxIsOrthorhombic integer :: smallest, status, i - - thisSim%box = new_box_size - box = thisSim%box - - smallest = 1 - do i = 2, 3 - if (new_box_size(i) .lt. new_box_size(smallest)) smallest = i - end do - if (thisSim%rcut .gt. 0.5_dp * new_box_size(smallest)) & - call setRcut(0.5_dp * new_box_size(smallest), status) + + Hmat = cHmat + HmatInv = cHmatInv + if (cBoxIsOrthorhombic .eq. 0 ) then + boxIsOrthorhombic = .false. + else + boxIsOrthorhombic = .true. + endif + return - end subroutine setBox_3d - - subroutine setBox_1d(dim, new_box_size) - integer :: dim, status - real(kind=dp) :: new_box_size - thisSim%box(dim) = new_box_size - box(dim) = thisSim%box(dim) - if (thisSim%rcut .gt. 0.5_dp * new_box_size) & - call setRcut(0.5_dp * new_box_size, status) - end subroutine setBox_1d + 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 - myStatus = 0 - call LJ_new_rcut(new_rcut, myStatus) - if (myStatus .ne. 0) then - write(default_error, *) 'LJ module refused our rcut!' - status = -1 - return - endif - status = 0 - return - end subroutine setRcut - - function getBox_3d() result(thisBox) - real( kind = dp ), dimension(3) :: thisBox - thisBox = thisSim%box - end function getBox_3d - - function getBox_1d(dim) result(thisBox) - integer, intent(in) :: dim - real( kind = dp ) :: thisBox - - thisBox = thisSim%box(dim) - end function getBox_1d - - 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 @@ -362,21 +263,28 @@ contains thisStat = -1 return endif + + allocate(molMembershipList(nGlobal), stat=alloc_stat) + if (alloc_stat /= 0 ) then + thisStat = -1 + return + endif end subroutine InitializeSimGlobals subroutine FreeSimGlobals() !We free in the opposite order in which we allocate in. - + + if (allocated(molMembershipList)) deallocate(molMembershipList) if (allocated(excludesGlobal)) deallocate(excludesGlobal) if (allocated(excludesLocal)) deallocate(excludesLocal) end subroutine FreeSimGlobals - pure function getNlocal() result(nlocal) - integer :: nlocal - nlocal = natoms + pure function getNlocal() result(n) + integer :: n + n = nLocal end function getNlocal