--- trunk/OOPSE/libmdtools/simulation_module.F90	2003/04/11 18:46:37	491
+++ trunk/OOPSE/libmdtools/simulation_module.F90	2003/07/01 21:33:45	569
@@ -30,14 +30,12 @@ module simulation
   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, save :: boxIsOrthorhombic
   
   public :: SimulationSetup
   public :: getNlocal
   public :: setBox
-  public :: setBox_3d
-  public :: getBox
   public :: setRcut
   public :: getRcut
   public :: getRlist
@@ -54,17 +52,7 @@ 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, &
@@ -194,23 +182,22 @@ 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, cHamtInv
+    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
+  end subroutine setBox
 
-  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
@@ -220,18 +207,6 @@ contains
     status = 0
     return
   end subroutine setRcut
-
-  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