--- trunk/OOPSE/libmdtools/simulation_module.F90	2003/04/11 18:46:37	491
+++ trunk/OOPSE/libmdtools/simulation_module.F90	2003/07/23 22:13:59	648
@@ -27,22 +27,12 @@ module simulation
   integer, allocatable, dimension(:), public :: excludesGlobal
   integer, allocatable, dimension(:), public :: molMembershipList
 
-  real(kind=dp), save :: rcut2 = 0.0_DP
-  real(kind=dp), save :: rcut6 = 0.0_DP
-  real(kind=dp), save :: rlist2 = 0.0_DP
-  real(kind=dp), public, dimension(3), save :: box
-
+  real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv
+  logical, public, save :: boxIsOrthorhombic
   
   public :: SimulationSetup
   public :: getNlocal
   public :: setBox
-  public :: setBox_3d
-  public :: getBox
-  public :: setRcut
-  public :: getRcut
-  public :: getRlist
-  public :: getRrf
-  public :: getRt
   public :: getDielect
   public :: SimUsesPBC
   public :: SimUsesLJ
@@ -54,17 +44,7 @@ module simulation
   public :: SimRequiresPrepairCalc
   public :: SimRequiresPostpairCalc
   public :: SimUsesDirectionalAtoms
-
-  interface getBox
-     module procedure getBox_3d
-     module procedure getBox_1d
-  end interface
   
-  interface setBox
-     module procedure setBox_3d
-     module procedure setBox_1d
-  end interface
-  
 contains
   
   subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, &
@@ -100,10 +80,6 @@ contains
     nGlobal = CnGlobal
 
     thisSim = setThisSim
-    rcut2 = thisSim%rcut * thisSim%rcut
-    rcut6 = rcut2 * rcut2 * rcut2
-    rlist2 = thisSim%rlist * thisSim%rlist
-    box = thisSim%box
 
     nExcludes_Global = CnGlobalExcludes
     nExcludes_Local = CnLocalExcludes
@@ -166,17 +142,19 @@ contains
        deallocate(c_idents_Row)
     endif
     
-#else
+#endif
+
+! We build the local atid's for both mpi and nonmpi
     do i = 1, nLocal
        
        me = getFirstMatchingElement(atypes, "c_ident", c_idents(i))
        atid(i) = me
   
     enddo
-#endif
 
 
 
+
     do i = 1, nExcludes_Local
        excludesLocal(1,i) = CexcludesLocal(1,i)
        excludesLocal(2,i) = CexcludesLocal(2,i)
@@ -194,91 +172,22 @@ contains
     
   end subroutine SimulationSetup
   
-  subroutine setBox_3d(new_box_size)
-    real(kind=dp), dimension(3) :: new_box_size
+  subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic)
+    real(kind=dp), dimension(3,3) :: cHmat, cHmatInv
+    integer :: cBoxIsOrthorhombic
     integer :: smallest, status, i
-
-    thisSim%box = new_box_size
-    box = thisSim%box
-
+    
+    Hmat = cHmat
+    HmatInv = cHmatInv
+    if (cBoxIsOrthorhombic .eq. 0 ) then
+       boxIsOrthorhombic = .false.
+    else 
+       boxIsOrthorhombic = .true.
+    endif
+    
     return     
-  end subroutine setBox_3d
-
-  subroutine setBox_1d(dim, new_box_size)
-    integer :: dim, status
-    real(kind=dp) :: new_box_size
-    thisSim%box(dim) = new_box_size
-    box(dim) = thisSim%box(dim)
-  end subroutine setBox_1d
-
-  subroutine setRcut(new_rcut, status) 
-    real(kind = dp) :: new_rcut
-    integer :: myStatus, status
-    thisSim%rcut = new_rcut
-    rcut2 = thisSim%rcut * thisSim%rcut
-    rcut6 = rcut2 * rcut2 * rcut2
-    status = 0
-    return
-  end subroutine setRcut
+  end subroutine setBox
 
-  function getBox_3d() result(thisBox)
-    real( kind = dp ), dimension(3) :: thisBox
-    thisBox = thisSim%box
-  end function getBox_3d
-  
-  function getBox_1d(dim) result(thisBox)
-    integer, intent(in) :: dim
-    real( kind = dp ) :: thisBox
-    
-    thisBox = thisSim%box(dim)
-  end function getBox_1d
-     
-  subroutine getRcut(thisrcut,rc2,rc6,status)
-    real( kind = dp ), intent(out) :: thisrcut
-    real( kind = dp ), intent(out), optional :: rc2
-    real( kind = dp ), intent(out), optional :: rc6
-    integer, optional :: status
-
-    if (present(status)) status = 0
-    
-    if (.not.simulation_setup_complete ) then
-       if (present(status)) status = -1
-       return
-    end if
-    
-    thisrcut = thisSim%rcut
-    if(present(rc2)) rc2 = rcut2
-    if(present(rc6)) rc6 = rcut6
-  end subroutine getRcut
-  
-  subroutine getRlist(thisrlist,rl2,status)
-    real( kind = dp ), intent(out) :: thisrlist
-    real( kind = dp ), intent(out), optional :: rl2
-
-    integer, optional :: status
-
-    if (present(status)) status = 0
-
-    if (.not.simulation_setup_complete ) then
-       if (present(status)) status = -1
-       return
-    end if
-    
-    thisrlist = thisSim%rlist
-    if(present(rl2)) rl2 = rlist2
-  end subroutine getRlist
-
-  function getRrf() result(rrf)
-    real( kind = dp ) :: rrf
-    rrf = thisSim%rrf
-    write(*,*) 'getRrf = ', rrf, thisSim%rrf
-  end function getRrf
-  
-  function getRt() result(rt)
-    real( kind = dp ) :: rt
-    rt = thisSim%rt
-  end function getRt
-
   function getDielect() result(dielect)
     real( kind = dp ) :: dielect
     dielect = thisSim%dielect