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mmeineke |
377 |
!! Fortran interface to C entry plug. |
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module simulation |
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use definitions |
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use neighborLists |
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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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gezelter |
1150 |
use switcheroo |
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mmeineke |
377 |
#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "fSimulation.h" |
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gezelter |
1150 |
#include "fSwitchingFunction.h" |
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mmeineke |
377 |
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gezelter |
747 |
type (simtype), public, save :: thisSim |
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mmeineke |
377 |
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logical, save :: simulation_setup_complete = .false. |
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mmeineke |
491 |
integer, public, save :: nLocal, nGlobal |
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gezelter |
1150 |
integer, public, save :: nGroup, nGroupGlobal |
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mmeineke |
377 |
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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chuckv |
482 |
integer, allocatable, dimension(:), public :: molMembershipList |
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gezelter |
1150 |
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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mmeineke |
377 |
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mmeineke |
569 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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gezelter |
570 |
logical, public, save :: boxIsOrthorhombic |
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mmeineke |
377 |
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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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gezelter |
941 |
public :: SimUsesCharges |
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mmeineke |
377 |
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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contains |
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mmeineke |
491 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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gezelter |
483 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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gezelter |
1150 |
CmolMembership, Cmfact, CnGroup, CgroupList, CgroupStart, & |
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mmeineke |
377 |
status) |
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type (simtype) :: setThisSim |
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mmeineke |
491 |
integer, intent(inout) :: CnGlobal, CnLocal |
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integer, dimension(CnLocal),intent(inout) :: c_idents |
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mmeineke |
377 |
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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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mmeineke |
491 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
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mmeineke |
377 |
!! 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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gezelter |
1150 |
integer :: gStart, gEnd, groupSize, biggestGroupSize, ia |
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tim |
1144 |
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!! mass factors used for molecular cutoffs |
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gezelter |
1150 |
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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tim |
1144 |
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mmeineke |
377 |
#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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simulation_setup_complete = .false. |
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status = 0 |
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! copy C struct into fortran type |
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mmeineke |
491 |
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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gezelter |
1150 |
nGroup = CnGroup |
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mmeineke |
491 |
|
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mmeineke |
377 |
thisSim = setThisSim |
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mmeineke |
620 |
|
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mmeineke |
377 |
nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
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mmeineke |
491 |
call InitializeForceGlobals(nLocal, thisStat) |
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mmeineke |
377 |
if (thisStat /= 0) then |
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chuckv |
480 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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mmeineke |
377 |
status = -1 |
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return |
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endif |
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call InitializeSimGlobals(thisStat) |
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if (thisStat /= 0) then |
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chuckv |
480 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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mmeineke |
377 |
status = -1 |
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return |
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endif |
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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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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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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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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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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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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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!! 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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chuckv |
648 |
#endif |
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! We build the local atid's for both mpi and nonmpi |
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gezelter |
490 |
do i = 1, nLocal |
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mmeineke |
377 |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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enddo |
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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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do i = 1, nExcludes_Global |
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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
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mmeineke |
435 |
|
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gezelter |
490 |
do i = 1, nGlobal |
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gezelter |
483 |
molMemberShipList(i) = CmolMembership(i) |
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gezelter |
1150 |
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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chuckv |
482 |
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gezelter |
1150 |
do i = 1, nLocal |
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mfact(i) = Cmfact(i) |
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enddo |
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mmeineke |
377 |
if (status == 0) simulation_setup_complete = .true. |
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end subroutine SimulationSetup |
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mmeineke |
569 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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gezelter |
570 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
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mmeineke |
569 |
integer :: cBoxIsOrthorhombic |
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mmeineke |
377 |
integer :: smallest, status, i |
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gezelter |
570 |
|
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mmeineke |
569 |
Hmat = cHmat |
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HmatInv = cHmatInv |
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gezelter |
570 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 218 |
mmeineke |
569 |
boxIsOrthorhombic = .false. |
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gezelter |
570 |
else |
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boxIsOrthorhombic = .true. |
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mmeineke |
569 |
endif |
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mmeineke |
377 |
return |
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mmeineke |
569 |
end subroutine setBox |
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mmeineke |
377 |
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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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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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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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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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gezelter |
941 |
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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| 251 |
mmeineke |
377 |
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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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 |
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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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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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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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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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| 282 |
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function SimRequiresPostpairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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end function SimRequiresPostpairCalc |
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subroutine InitializeSimGlobals(thisStat) |
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integer, intent(out) :: thisStat |
| 289 |
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integer :: alloc_stat |
| 290 |
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thisStat = 0 |
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call FreeSimGlobals() |
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| 295 |
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allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
| 297 |
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thisStat = -1 |
| 298 |
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return |
| 299 |
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endif |
| 300 |
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| 301 |
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allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 302 |
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if (alloc_stat /= 0 ) then |
| 303 |
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thisStat = -1 |
| 304 |
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return |
| 305 |
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endif |
| 306 |
chuckv |
482 |
|
| 307 |
mmeineke |
491 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 308 |
chuckv |
482 |
if (alloc_stat /= 0 ) then |
| 309 |
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thisStat = -1 |
| 310 |
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return |
| 311 |
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endif |
| 312 |
gezelter |
1150 |
|
| 313 |
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allocate(groupStart(nGroup+1), stat=alloc_stat) |
| 314 |
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if (alloc_stat /= 0 ) then |
| 315 |
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thisStat = -1 |
| 316 |
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return |
| 317 |
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endif |
| 318 |
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| 319 |
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allocate(groupList(nLocal), stat=alloc_stat) |
| 320 |
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if (alloc_stat /= 0 ) then |
| 321 |
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thisStat = -1 |
| 322 |
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return |
| 323 |
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endif |
| 324 |
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| 325 |
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allocate(mfact(nLocal), stat=alloc_stat) |
| 326 |
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if (alloc_stat /= 0 ) then |
| 327 |
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thisStat = -1 |
| 328 |
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return |
| 329 |
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endif |
| 330 |
mmeineke |
377 |
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| 331 |
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end subroutine InitializeSimGlobals |
| 332 |
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| 333 |
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subroutine FreeSimGlobals() |
| 334 |
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| 335 |
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!We free in the opposite order in which we allocate in. |
| 336 |
gezelter |
483 |
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| 337 |
gezelter |
1150 |
if (allocated(mfact)) deallocate(mfact) |
| 338 |
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if (allocated(groupList)) deallocate(groupList) |
| 339 |
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if (allocated(groupStart)) deallocate(groupStart) |
| 340 |
gezelter |
483 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 341 |
mmeineke |
377 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 342 |
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if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 343 |
gezelter |
1150 |
|
| 344 |
mmeineke |
377 |
end subroutine FreeSimGlobals |
| 345 |
gezelter |
1150 |
|
| 346 |
mmeineke |
491 |
pure function getNlocal() result(n) |
| 347 |
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integer :: n |
| 348 |
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n = nLocal |
| 349 |
mmeineke |
377 |
end function getNlocal |
| 350 |
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| 351 |
gezelter |
1150 |
|
| 352 |
mmeineke |
377 |
end module simulation |
