| 1 |
!! Fortran interface to C entry plug. |
| 2 |
|
| 3 |
module simulation |
| 4 |
use definitions |
| 5 |
use neighborLists |
| 6 |
use force_globals |
| 7 |
use vector_class |
| 8 |
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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|
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implicit none |
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PRIVATE |
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|
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#define __FORTRAN90 |
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#include "fSimulation.h" |
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#include "fSwitchingFunction.h" |
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|
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type (simtype), public, save :: thisSim |
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|
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logical, save :: simulation_setup_complete = .false. |
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|
| 25 |
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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integer, allocatable, dimension(:), public :: nSkipsForAtom |
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integer, allocatable, dimension(:,:), public :: skipsForAtom |
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real(kind=dp), allocatable, dimension(:), public :: mfact |
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|
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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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|
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public :: SimulationSetup |
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public :: getNlocal |
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public :: setBox |
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public :: getDielect |
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public :: SimUsesPBC |
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public :: SimUsesLJ |
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public :: SimUsesCharges |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesRF |
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public :: SimUsesGB |
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public :: SimUsesEAM |
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public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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public :: SimUsesDirectionalAtoms |
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|
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contains |
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|
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subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, Cmfact, CnGroup, CgroupList, CgroupStart, & |
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status) |
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|
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type (simtype) :: setThisSim |
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integer, intent(inout) :: CnGlobal, CnLocal |
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integer, dimension(CnLocal),intent(inout) :: c_idents |
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|
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integer :: CnLocalExcludes |
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integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
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integer :: CnGlobalExcludes |
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integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
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integer, dimension(CnGlobal),intent(in) :: CmolMembership |
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!! Result status, success = 0, status = -1 |
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integer, intent(out) :: status |
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integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
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integer :: gStart, gEnd, groupSize, biggestGroupSize, ia |
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|
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!! mass factors used for molecular cutoffs |
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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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integer :: maxSkipsForAtom |
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|
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
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integer, allocatable, dimension(:) :: c_idents_Col |
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integer :: nrow |
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integer :: ncol |
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#endif |
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|
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simulation_setup_complete = .false. |
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status = 0 |
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|
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! copy C struct into fortran type |
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|
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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nGroup = CnGroup |
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|
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thisSim = setThisSim |
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|
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nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
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|
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call InitializeForceGlobals(nLocal, thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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status = -1 |
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return |
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endif |
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|
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call InitializeSimGlobals(thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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status = -1 |
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return |
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endif |
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|
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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|
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allocate(c_idents_Row(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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allocate(c_idents_Col(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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call gather(c_idents, c_idents_Row, plan_row) |
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call gather(c_idents, c_idents_Col, plan_col) |
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|
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do i = 1, nrow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
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enddo |
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|
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do i = 1, ncol |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
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|
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!! free temporary ident arrays |
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if (allocated(c_idents_Col)) then |
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deallocate(c_idents_Col) |
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end if |
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if (allocated(c_idents_Row)) then |
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deallocate(c_idents_Row) |
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endif |
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|
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#endif |
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|
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! We build the local atid's for both mpi and nonmpi |
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do i = 1, nLocal |
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|
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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|
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enddo |
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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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enddo |
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|
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maxSkipsForAtom = 0 |
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do j = 1, nLocal |
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nSkipsForAtom(j) = 0 |
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#ifdef IS_MPI |
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id1 = tagRow(j) |
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#else |
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id1 = j |
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#endif |
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do i = 1, nExcludes_Local |
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if (excludesLocal(1,i) .eq. id1 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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|
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
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maxSkipsForAtom = nSkipsForAtom(j) |
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endif |
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endif |
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if (excludesLocal(2,i) .eq. id1 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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|
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
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maxSkipsForAtom = nSkipsForAtom(j) |
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endif |
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endif |
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end do |
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enddo |
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|
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allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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write(*,*) 'Could not allocate skipsForAtom array' |
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return |
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endif |
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|
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do j = 1, nLocal |
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nSkipsForAtom(j) = 0 |
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#ifdef IS_MPI |
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id1 = tagRow(j) |
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#else |
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id1 = j |
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#endif |
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do i = 1, nExcludes_Local |
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if (excludesLocal(1,i) .eq. id1 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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#ifdef IS_MPI |
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id2 = tagColumn(excludesLocal(2,i)) |
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#else |
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id2 = excludesLocal(2,i) |
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#endif |
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skipsForAtom(j, nSkipsForAtom(j)) = id2 |
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endif |
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if (excludesLocal(2, i) .eq. id2 ) then |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
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#ifdef IS_MPI |
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id2 = tagColumn(excludesLocal(1,i)) |
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#else |
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id2 = excludesLocal(1,i) |
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#endif |
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skipsForAtom(j, nSkipsForAtom(j)) = id2 |
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endif |
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end do |
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enddo |
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|
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do i = 1, nExcludes_Global |
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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
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|
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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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|
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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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|
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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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|
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if (status == 0) simulation_setup_complete = .true. |
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|
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end subroutine SimulationSetup |
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|
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subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
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integer :: cBoxIsOrthorhombic |
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integer :: smallest, status, i |
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|
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Hmat = cHmat |
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HmatInv = cHmatInv |
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if (cBoxIsOrthorhombic .eq. 0 ) then |
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boxIsOrthorhombic = .false. |
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else |
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boxIsOrthorhombic = .true. |
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endif |
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|
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return |
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end subroutine setBox |
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|
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function getDielect() result(dielect) |
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real( kind = dp ) :: dielect |
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dielect = thisSim%dielect |
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end function getDielect |
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|
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function SimUsesPBC() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_PBC |
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end function SimUsesPBC |
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|
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function SimUsesLJ() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_LJ |
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end function SimUsesLJ |
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|
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function SimUsesSticky() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_sticky |
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end function SimUsesSticky |
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|
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function SimUsesCharges() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_charges |
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end function SimUsesCharges |
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|
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function SimUsesDipoles() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles |
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end function SimUsesDipoles |
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|
| 320 |
function SimUsesRF() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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end function SimUsesRF |
| 324 |
|
| 325 |
function SimUsesGB() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_GB |
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end function SimUsesGB |
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|
| 330 |
function SimUsesEAM() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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end function SimUsesEAM |
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|
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function SimUsesDirectionalAtoms() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
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thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
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end function SimUsesDirectionalAtoms |
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|
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function SimRequiresPrepairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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end function SimRequiresPrepairCalc |
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|
| 346 |
function SimRequiresPostpairCalc() result(doesit) |
| 347 |
logical :: doesit |
| 348 |
doesit = thisSim%SIM_uses_RF |
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end function SimRequiresPostpairCalc |
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|
| 351 |
subroutine InitializeSimGlobals(thisStat) |
| 352 |
integer, intent(out) :: thisStat |
| 353 |
integer :: alloc_stat |
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|
| 355 |
thisStat = 0 |
| 356 |
|
| 357 |
call FreeSimGlobals() |
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|
| 359 |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
| 360 |
if (alloc_stat /= 0 ) then |
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thisStat = -1 |
| 362 |
return |
| 363 |
endif |
| 364 |
|
| 365 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 366 |
if (alloc_stat /= 0 ) then |
| 367 |
thisStat = -1 |
| 368 |
return |
| 369 |
endif |
| 370 |
|
| 371 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 372 |
if (alloc_stat /= 0 ) then |
| 373 |
thisStat = -1 |
| 374 |
return |
| 375 |
endif |
| 376 |
|
| 377 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 378 |
if (alloc_stat /= 0 ) then |
| 379 |
thisStat = -1 |
| 380 |
return |
| 381 |
endif |
| 382 |
|
| 383 |
allocate(groupStart(nGroup+1), stat=alloc_stat) |
| 384 |
if (alloc_stat /= 0 ) then |
| 385 |
thisStat = -1 |
| 386 |
return |
| 387 |
endif |
| 388 |
|
| 389 |
allocate(groupList(nLocal), stat=alloc_stat) |
| 390 |
if (alloc_stat /= 0 ) then |
| 391 |
thisStat = -1 |
| 392 |
return |
| 393 |
endif |
| 394 |
|
| 395 |
allocate(mfact(nLocal), stat=alloc_stat) |
| 396 |
if (alloc_stat /= 0 ) then |
| 397 |
thisStat = -1 |
| 398 |
return |
| 399 |
endif |
| 400 |
|
| 401 |
end subroutine InitializeSimGlobals |
| 402 |
|
| 403 |
subroutine FreeSimGlobals() |
| 404 |
|
| 405 |
!We free in the opposite order in which we allocate in. |
| 406 |
|
| 407 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
| 408 |
if (allocated(mfact)) deallocate(mfact) |
| 409 |
if (allocated(groupList)) deallocate(groupList) |
| 410 |
if (allocated(groupStart)) deallocate(groupStart) |
| 411 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 412 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 413 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 414 |
|
| 415 |
end subroutine FreeSimGlobals |
| 416 |
|
| 417 |
pure function getNlocal() result(n) |
| 418 |
integer :: n |
| 419 |
n = nLocal |
| 420 |
end function getNlocal |
| 421 |
|
| 422 |
|
| 423 |
end module simulation |
