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gezelter |
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subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
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status) |
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use definitions, ONLY : dp |
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use simulation |
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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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integer :: CnLocalExcludes |
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integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
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integer :: CnGlobalExcludes |
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integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
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integer, dimension(CnGlobal),intent(inout) :: CmolMembership |
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!! Result status, success = 0, status = -1 |
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integer, intent(inout) :: status |
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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):: CnGroups |
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integer, dimension(CnGlobal), intent(inout):: CglobalGroupMembership |
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call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
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status) |
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end subroutine setFortranSim |
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subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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use simulation, only : setBox |
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use definitions, ONLY : dp |
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real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
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integer :: cBoxIsOrthorhombic |
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call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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end subroutine setFortranBox |
