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#define __FORTRAN90 |
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#include "fSimulation.h" |
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type (simtype), public :: thisSim |
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type (simtype), public, save :: thisSim |
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logical, save :: simulation_setup_complete = .false. |
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public :: getDielect |
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public :: SimUsesPBC |
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public :: SimUsesLJ |
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public :: SimUsesCharges |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesRF |
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subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, & |
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CmolMembership, mfact, ngroup, groupList, groupStart, & |
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status) |
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type (simtype) :: setThisSim |
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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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!! mass factors used for molecular cutoffs |
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real ( kind = dp ), dimension(3,nLocal) :: mfact |
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integer, intent(in):: ngroup |
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integer, dimension(nLocal),intent(in) :: groupList |
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integer, dimension(ngroup),intent(in) :: groupStart |
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#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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deallocate(c_idents_Row) |
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endif |
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#else |
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#endif |
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! We build the local atid's for both mpi and nonmpi |
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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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enddo |
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#endif |
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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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doesit = thisSim%SIM_uses_sticky |
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end function SimUsesSticky |
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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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function SimUsesDipoles() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles |
