| 67 |
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| 68 |
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contains |
| 69 |
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| 70 |
< |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
| 71 |
< |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, CmolMembership, & |
| 70 |
> |
subroutine SimulationSetup(setThisSim, nGlobal, nLocal, c_idents, & |
| 71 |
> |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 72 |
> |
CmolMembership, & |
| 73 |
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status) |
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| 75 |
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type (simtype) :: setThisSim |
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< |
integer, intent(inout) :: nComponents |
| 77 |
< |
integer, dimension(nComponents),intent(inout) :: c_idents |
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> |
integer, intent(inout) :: nGlobal, nLocal |
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> |
integer, dimension(nLocal),intent(inout) :: c_idents |
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|
| 79 |
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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(nComponents),intent(in) :: CmolMembership |
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> |
integer, dimension(nGlobal),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, me, thisStat, alloc_stat, myNode |
| 96 |
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| 97 |
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! copy C struct into fortran type |
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thisSim = setThisSim |
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< |
natoms = nComponents |
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> |
natoms = nLocal |
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rcut2 = thisSim%rcut * thisSim%rcut |
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rcut6 = rcut2 * rcut2 * rcut2 |
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rlist2 = thisSim%rlist * thisSim%rlist |
| 164 |
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endif |
| 165 |
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|
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#else |
| 167 |
< |
do i = 1, nComponents |
| 167 |
> |
do i = 1, nLocal |
| 168 |
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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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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
| 185 |
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|
| 186 |
< |
molMemberShipList = CmolMembership |
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> |
do i = 1, nGlobal |
| 187 |
> |
molMemberShipList(i) = CmolMembership(i) |
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> |
! write(0,*) 'molMembershipList(',i,') = ', molMemberShipList(i) |
| 189 |
> |
enddo |
| 190 |
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| 191 |
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if (status == 0) simulation_setup_complete = .true. |
| 192 |
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| 364 |
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subroutine FreeSimGlobals() |
| 365 |
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|
| 366 |
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!We free in the opposite order in which we allocate in. |
| 367 |
< |
|
| 367 |
> |
|
| 368 |
> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
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if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
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if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 371 |
< |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 371 |
> |
|
| 372 |
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end subroutine FreeSimGlobals |
| 373 |
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|
| 374 |
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pure function getNlocal() result(nlocal) |
