--- trunk/mdtools/md_code/simulation_module.F90	2003/01/28 22:16:55	252
+++ trunk/mdtools/md_code/simulation_module.F90	2003/02/25 21:30:09	284
@@ -7,28 +7,9 @@ module simulation
   implicit none
   PRIVATE
 
+#define __FORTRAN90
+#include "../headers/fsimulation.h"
 
-
-  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
-
-  end type simtype
-
   type (simtype), public :: thisSim
 !! Tag for MPI calculations  
   integer, allocatable, dimension(:) :: tag
@@ -39,21 +20,23 @@ module simulation
 #endif
 
 !! WARNING: use_pbc hardcoded, fixme
-  logical :: use_pbc = .true.
-  logical :: setSim = .false.
+   logical :: setSim = .false.
 
 !! array for saving previous positions for neighbor lists.  
   real( kind = dp ), allocatable,dimension(:,:),save :: q0
 
 
-  public :: check
-  public :: save_nlist
   public :: wrap
   public :: getBox
   public :: getRcut
   public :: getRlist
   public :: getNlocal
   public :: setSimulation
+  public :: isEnsemble
+  public :: isPBC
+  public :: getStringLen
+  public :: returnMixingRules
+
 !  public :: setRcut
 
   interface wrap
@@ -77,11 +60,14 @@ contains
 
 contains
 
-  subroutine setSimulation(nLRParticles,box,rlist,rcut)
+  subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc)
     integer, intent(in) :: nLRParticles 
     real(kind = dp ), intent(in), dimension(3) :: box
     real(kind = dp ), intent(in) :: rlist
     real(kind = dp ), intent(in) :: rcut
+    character( len = stringLen), intent(in)  :: ensemble
+    character( len = stringLen), intent(in)  :: mixingRule
+    logical, intent(in) :: use_pbc
     integer :: alloc_stat
     if( setsim ) return  ! simulation is already initialized
     setSim = .true.
@@ -89,10 +75,15 @@ contains
     thisSim%nLRParticles = nLRParticles
     thisSim%box          = box
     thisSim%rlist        = rlist
+    thisSIm%rlistsq      = rlist * rlist
     thisSim%rcut         = rcut
     thisSim%rcutsq       = rcut * rcut
     thisSim%rcut6        = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq
     
+    thisSim%ensemble = ensemble
+    thisSim%mixingRule = mixingRule
+    thisSim%use_pbc = use_pbc
+
     if (.not. allocated(q0)) then
        allocate(q0(3,nLRParticles),stat=alloc_stat)
     endif
@@ -123,65 +114,8 @@ contains
 
     thisBox = thisSim%box(dim)
   end function getBox_dim
-    
-  subroutine check(q,update_nlist)
-    real( kind = dp ), dimension(:,:)  :: q 
-    integer :: i
-    real( kind = DP ) :: dispmx 
-    logical, intent(out) :: update_nlist
-    real( kind = DP ) :: dispmx_tmp
-    real( kind = dp ) :: skin_thickness
-    integer :: natoms
-
-    natoms = thisSim%nLRparticles
-    skin_thickness = thisSim%rlist
-    dispmx = 0.0E0_DP
-    !! calculate the largest displacement of any atom in any direction
-    
-#ifdef MPI 
-    dispmx_tmp = 0.0E0_DP
-    do i = 1, thisSim%nLRparticles
-       dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx )
-       dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx )
-       dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx )
-    end do
-    call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & 
-       mpi_max,mpi_comm_world,mpi_err)
-#else
-
-    do i = 1, thisSim%nLRparticles
-       dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx )
-       dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx )
-       dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx )
-    end do
-#endif
   
-    !! a conservative test of list skin crossings
-    dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx)
-    
-    update_nlist = (dispmx.gt.(skin_thickness))
-    
-  end subroutine check
-  
-  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)) then
-       deallocate(q0)
-       allocate(q0(3,list_size))
-    endif
-
-    q0 = q
-
-  end subroutine save_nlist
-  
-
   function wrap_1d(r,dim) result(this_wrap)
     
     
@@ -204,7 +138,7 @@ contains
     real( kind = dp ), dimension(3) :: this_wrap
 
     
-    if (use_pbc) then
+    if (this_sim%use_pbc) then
        !     this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) 
        this_wrap = r - thisSim%box*nint(r/thisSim%box)
     else
@@ -252,6 +186,7 @@ contains
     thisrlist = thisSim%rlist
     if(present(rlist2)) rlist2 = thisSim%rlistsq
 
+
   end subroutine getRlist
   
   
@@ -262,5 +197,32 @@ contains
   end function getNlocal
 
 
+  function isEnsemble(this_ensemble) result(is_this_ensemble)
+    character(len = *) :: this_ensemble
+    logical :: is_this_enemble
+    is_this_ensemble = .false.
+    if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true.
+  end function isEnsemble
 
+  function returnEnsemble() result(thisEnsemble)
+    character (len = len(thisSim%ensemble)) :: thisEnsemble
+    thisEnsemble = thisSim%ensemble
+  end function returnEnsemble
+
+  function returnMixingRules() result(thisMixingRule)
+    character (len = len(thisSim%ensemble)) :: thisMixingRule
+    thisMixingRule = thisSim%MixingRule
+  end function returnMixingRules
+
+  function isPBC() result(PBCset)
+    logical :: PBCset
+    PBCset = .false.
+    if (thisSim%use_pbc) PBCset = .true.
+  end function isPBC
+
+  pure function getStringLen() result (thislen)
+    integer :: thislen    
+    thislen = string_len
+  end function setStringLen
+
 end module simulation