--- trunk/mdtools/md_code/simulation_module.F90	2003/02/04 20:16:08	264
+++ trunk/mdtools/md_code/simulation_module.F90	2003/02/24 21:25:15	281
@@ -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
@@ -39,8 +20,7 @@ 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
@@ -54,6 +34,11 @@ module simulation
   public :: getRlist
   public :: getNlocal
   public :: setSimulation
+  public :: isEnsemble
+  public :: isPBC
+  public :: getStringLen
+  public :: returnMixingRules
+
 !  public :: setRcut
 
   interface wrap
@@ -77,11 +62,14 @@ 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.
@@ -94,6 +82,10 @@ contains
     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
@@ -205,7 +197,7 @@ 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
@@ -264,5 +256,32 @@ 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