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contains |
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< |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
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> |
subroutine SimulationSetup(setThisSim, nGlobal, nLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, & |
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status) |
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type (simtype) :: setThisSim |
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< |
integer, intent(inout) :: nComponents |
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< |
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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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 |
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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 |
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endif |
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#else |
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< |
do i = 1, nComponents |
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> |
do i = 1, nLocal |
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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 |
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< |
do i = 1, nComponents |
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> |
do i = 1, nGlobal |
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molMemberShipList(i) = CmolMembership(i) |
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! write(0,*) 'molMembershipList(',i,') = ', molMemberShipList(i) |
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enddo |