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use force_globals |
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use vector_class |
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use atype_module |
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use switcheroo |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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#define __FORTRAN90 |
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#include "fSimulation.h" |
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#include "fSwitchingFunction.h" |
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type (simtype), public, save :: thisSim |
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logical, save :: simulation_setup_complete = .false. |
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integer, public, save :: nLocal, nGlobal |
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integer, public, save :: nGroup, nGroupGlobal |
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integer, public, save :: nExcludes_Global = 0 |
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integer, public, save :: nExcludes_Local = 0 |
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integer, allocatable, dimension(:,:), public :: excludesLocal |
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integer, allocatable, dimension(:), public :: excludesGlobal |
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integer, allocatable, dimension(:), public :: molMembershipList |
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integer, allocatable, dimension(:), public :: groupList |
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integer, allocatable, dimension(:), public :: groupStart |
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real(kind=dp), allocatable, dimension(:), public :: mfact |
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real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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logical, public, save :: boxIsOrthorhombic |
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subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, mfact, ngroup, groupList, groupStart, & |
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CmolMembership, Cmfact, CnGroup, CgroupList, CgroupStart, & |
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status) |
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type (simtype) :: setThisSim |
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!! Result status, success = 0, status = -1 |
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integer, intent(out) :: status |
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integer :: i, me, thisStat, alloc_stat, myNode |
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integer :: gStart, gEnd, groupSize, biggestGroupSize, ia |
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!! mass factors used for molecular cutoffs |
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real ( kind = dp ), dimension(3,nLocal) :: mfact |
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integer, intent(in):: ngroup |
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integer, dimension(nLocal),intent(in) :: groupList |
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integer, dimension(ngroup),intent(in) :: groupStart |
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real ( kind = dp ), dimension(CnLocal) :: Cmfact |
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integer, intent(in):: CnGroup |
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integer, dimension(CnLocal),intent(in) :: CgroupList |
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integer, dimension(CnGroup),intent(in) :: CgroupStart |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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nGroup = CnGroup |
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thisSim = setThisSim |
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enddo |
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– |
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– |
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– |
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do i = 1, nExcludes_Local |
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excludesLocal(1,i) = CexcludesLocal(1,i) |
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excludesLocal(2,i) = CexcludesLocal(2,i) |
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do i = 1, nGlobal |
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molMemberShipList(i) = CmolMembership(i) |
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enddo |
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enddo |
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biggestGroupSize = 0 |
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do i = 1, nGroup |
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groupStart(i) = CgroupStart(i) |
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groupSize = 0 |
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gStart = groupStart(i) |
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if (i .eq. nGroup) then |
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gEnd = nLocal |
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else |
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gEnd = CgroupStart(i+1) - 1 |
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endif |
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do ia = gStart, gEnd |
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groupList(ia) = CgroupList(ia) |
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groupSize = groupSize + 1 |
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enddo |
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if (groupSize .gt. biggestGroupSize) biggestGroupSize = groupSize |
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enddo |
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groupStart(nGroup+1) = nLocal+1 |
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do i = 1, nLocal |
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mfact(i) = Cmfact(i) |
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enddo |
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if (status == 0) simulation_setup_complete = .true. |
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end subroutine SimulationSetup |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(groupStart(nGroup+1), stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(groupList(nLocal), stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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|
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allocate(mfact(nLocal), stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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end subroutine InitializeSimGlobals |
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!We free in the opposite order in which we allocate in. |
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if (allocated(mfact)) deallocate(mfact) |
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if (allocated(groupList)) deallocate(groupList) |
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if (allocated(groupStart)) deallocate(groupStart) |
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if (allocated(molMembershipList)) deallocate(molMembershipList) |
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if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
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if (allocated(excludesLocal)) deallocate(excludesLocal) |
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end subroutine FreeSimGlobals |
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pure function getNlocal() result(n) |
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integer :: n |
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n = nLocal |
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end function getNlocal |
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end module simulation |
