--- trunk/OOPSE/libmdtools/simulation_module.F90 2003/04/09 04:06:43 483 +++ trunk/OOPSE/libmdtools/simulation_module.F90 2003/04/11 15:16:59 490 @@ -67,20 +67,20 @@ contains contains - subroutine SimulationSetup(setThisSim, nComponents, c_idents, & + subroutine SimulationSetup(setThisSim, nGlobal, nLocal, c_idents, & CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & CmolMembership, & status) type (simtype) :: setThisSim - integer, intent(inout) :: nComponents - integer, dimension(nComponents),intent(inout) :: c_idents + integer, intent(inout) :: nGlobal, nLocal + integer, dimension(nLocal),intent(inout) :: c_idents integer :: CnLocalExcludes integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal integer :: CnGlobalExcludes integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal - integer, dimension(nComponents),intent(in) :: CmolMembership + integer, dimension(nGlobal),intent(in) :: CmolMembership !! Result status, success = 0, status = -1 integer, intent(out) :: status integer :: i, me, thisStat, alloc_stat, myNode @@ -96,7 +96,7 @@ contains ! copy C struct into fortran type thisSim = setThisSim - natoms = nComponents + natoms = nLocal rcut2 = thisSim%rcut * thisSim%rcut rcut6 = rcut2 * rcut2 * rcut2 rlist2 = thisSim%rlist * thisSim%rlist @@ -164,7 +164,7 @@ contains endif #else - do i = 1, nComponents + do i = 1, nLocal me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) atid(i) = me @@ -183,7 +183,7 @@ contains excludesGlobal(i) = CexcludesGlobal(i) enddo - do i = 1, nComponents + do i = 1, nGlobal molMemberShipList(i) = CmolMembership(i) ! write(0,*) 'molMembershipList(',i,') = ', molMemberShipList(i) enddo