| 1 |
gezelter |
1948 |
subroutine setFortranSim(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 2 |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 3 |
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CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
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status) |
| 5 |
gezelter |
2758 |
use definitions |
| 6 |
gezelter |
1948 |
use simulation |
| 7 |
gezelter |
2204 |
|
| 8 |
gezelter |
1948 |
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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gezelter |
2204 |
|
| 12 |
gezelter |
1948 |
integer :: CnLocalExcludes |
| 13 |
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integer, dimension(2,CnLocalExcludes), intent(inout) :: CexcludesLocal |
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integer :: CnGlobalExcludes |
| 15 |
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integer, dimension(CnGlobalExcludes), intent(inout) :: CexcludesGlobal |
| 16 |
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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 |
| 19 |
gezelter |
2204 |
|
| 20 |
gezelter |
1948 |
!! 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 |
| 24 |
gezelter |
2204 |
|
| 25 |
gezelter |
1948 |
call SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 26 |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
| 28 |
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status) |
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end subroutine setFortranSim |
| 30 |
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| 31 |
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subroutine setFortranBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 32 |
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use simulation, only : setBox |
| 33 |
gezelter |
2758 |
use definitions |
| 34 |
gezelter |
1948 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 35 |
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integer :: cBoxIsOrthorhombic |
| 36 |
gezelter |
2204 |
|
| 37 |
gezelter |
1948 |
call setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 38 |
gezelter |
2204 |
|
| 39 |
gezelter |
1948 |
end subroutine setFortranBox |
