--- trunk/mdtools/md_code/simulation_module.F90	2003/01/09 19:38:00	229
+++ trunk/mdtools/md_code/simulation_module.F90	2003/01/09 19:40:38	230
@@ -1,33 +1,54 @@
 module simulation
   use definitions, ONLY :dp
-  use force_wrappers, ONLY : alloc_force_wrappers
+#ifdef IS_MPI
+  use mpiSimulation
+#endif
 
   implicit none
   PRIVATE
 
 
-  integer :: nLR
 
+  type, public :: simtype
+     PRIVATE
+     SEQUENCE
+!! Number of particles on this processor
+     integer :: nLRparticles
+!! Periodic Box     
+     real ( kind = dp ), dimension(3) :: box
+!! List Cutoff     
+     real ( kind = dp ) :: rlist = 0.0_dp
+!! Radial cutoff
+     real ( kind = dp ) :: rcut  = 0.0_dp
+!! List cutoff squared
+     real ( kind = dp ) :: rlistsq = 0.0_dp
+!! Radial Cutoff squared
+     real ( kind = dp ) :: rcutsq  = 0.0_dp
+!! Radial Cutoff^6
+     real ( kind = dp ) :: rcut6  = 0.0_dp
 
-  real ( kind = dp ), dimension(3) :: box
+  end type simtype
 
+  type (simtype), public :: thisSim
+!! Tag for MPI calculations  
+  integer, allocatable, dimension(:) :: tag
 
-  real ( kind = dp ), public :: rlist
-  real ( kind = dp ), public :: rcut
-  real ( kind = dp ), public :: rlistsq
-  real ( kind = dp ), public :: rcutsq
+#ifdef IS_MPI
+  integer, allocatable, dimension(:) :: tag_row
+  integer, allocatable, dimension(:) :: tag_column
+#endif
 
-  integer,public, allocatable, dimension(:)   :: point
-  integer,public, allocatable, dimension(:)   :: list
 
+  logical :: setSim = .false.
+  
+  real( kind = dp ), allocatable(:,:),save :: q0
 
-
-
-
   public :: check
   public :: save_nlist
   public :: wrap
   public :: getBox
+  public :: getRcut
+  public :: setRcut
 
   interface wrap
      module procedure wrap_1d
@@ -40,68 +61,58 @@ module simulation
   end interface
 
 
-!MPI dependent routines
 
-#ifdef IS_MPI
-! Universal routines: All types of force calculations will need these arrays
-! Arrays specific to a type of force calculation should be declared in that module.
-  real( kind = dp ), allocatable, dimension(:,:) :: qRow
-  real( kind = dp ), allocatable, dimension(:,:) :: qColumn
 
-  real( kind = dp ), allocatable, dimension(:,:) :: fRow
-  real( kind = dp ), allocatable, dimension(:,:) :: fColumn
 
-  real( kind = dp ), allocatable, dimension(:,:) :: tRow
-  real( kind = dp ), allocatable, dimension(:,:) :: tColumn
 
-#endif
 
 
 
 
-
-
 contains
 
-#ifdef MPI
-! Allocated work arrays for MPI
-  subroutine allocate_mpi_arrays(nDimensions,numComponents)
-    integer, intent(in) :: nDimensions
-    integer, intent(in) :: numComponents
+  subroutine setSimulation(nLRParticles,box,rlist,rcut)
+    integer, intent(in) :: nLRParticles 
+    real(kind = dp ), intent(in) :: box
+    real(kind = dp ), intent(in) :: rlist
+    real(kind = dp ), intent(in) :: rcut
 
+    if( setsim ) return  ! simulation is already initialized
+    setSim = .true.
 
+    thisSim%nLRParticles = nLRParticles
+    thisSim%box          = box
+    thisSim%rlist        = rlist
+    thisSim%rcut         = rcut
+    thisSim%rcutsq       = rcut * rcut
+    thisSim%rcut6        = rcutsq * rcutsq * rcutsq
 
+  end subroutine setSimulation
 
+  function getNparticles() result(nparticles)
+    integer :: nparticles
+    nparticles = thisSim%nLRparticles
+  end function getNparticles
 
-  end subroutine allocate_mpi_arrays
-#endif
 
-  subroutine set_simulation(box,rlist,rcut)
-    
-
-
-  end subroutine set_simulation
-
-
-
   subroutine change_box_size(new_box_size)
     real(kind=dp), dimension(3) :: new_box_size
 
-    box = new_box_size
+    thisSim%box = new_box_size
 
   end subroutine change_box_size
 
 
   elemental function getBox_3d() result(thisBox)
     real( kind = dp ), dimension(3) :: thisBox
-    thisBox = box
+    thisBox = thisSim%box
   end function getBox_3d
 
   function getBox_dim(dim) result(thisBox)
     integer, intent(in) :: dim
     real( kind = dp ) :: thisBox
 
-    thisBox = box(dim)
+    thisBox = thisSim%box(dim)
   end function getBox_dim
     
   subroutine check(update_nlist)
@@ -139,18 +150,22 @@ contains
     
   end subroutine check
   
-  subroutine save_nlist()
-    integer :: i
-#ifdef MPI
-    do i = 1, nlocal
-#else
-       do i = 1, natoms
-#endif
-          q0(1,i) = q(1,i)
-          q0(2,i) = q(2,i)
-          q0(3,i) = q(3,i)
-       end do
+  subroutine save_nlist(q)
+    real(kind = dp ), dimension(:,:), intent(in)  :: q
+    integer :: list_size
+    
 
+    list_size = size(q)
+
+    if (.not. allocated(q0)) then
+       allocate(q0(3,list_size))
+    else if( list_size > size(q0))
+       deallocate(q0)
+       allocate(q0(3,list_size))
+    endif
+
+    q0 = q
+
   end subroutine save_nlist
   
 
@@ -163,7 +178,7 @@ contains
     
     if (use_pbc) then
        !     this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) 
-       this_wrap = r - box(dim)*nint(r/box(dim))
+       this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim))
     else
        this_wrap = r
     endif
@@ -184,5 +199,26 @@ contains
     endif
   end function wrap_3d
 
+
+
+  subroutine getRcut(thisrcut,rcut2,rcut6,status)
+    real( kind = dp ), intent(out) :: thisrcut
+    real( kind = dp ), intent(out), optional :: rcut2
+    real( kind = dp ), intent(out), optional :: thisrcut6
+    integer, optional :: status
+
+    if (present(status)) status = 0
+
+    if (.not.setSim ) then
+       if (present(status)) status = -1
+       return
+    end if
+    
+    thisrcut = rcut
+    if(present(rcut2)) rcut2 = rcutsq
+    if(present(rcut2)) rcut6 = rcut_6
+
+
+  end subroutine getRcut
   
 end module simulation