--- trunk/OOPSE/libmdtools/do_Forces.F90	2003/07/15 22:22:41	619
+++ trunk/OOPSE/libmdtools/do_Forces.F90	2003/07/16 21:30:56	626
@@ -4,7 +4,7 @@
 
 !! @author Charles F. Vardeman II
 !! @author Matthew Meineke
-!! @version $Id: do_Forces.F90,v 1.20 2003-07-15 22:22:41 mmeineke Exp $, $Date: 2003-07-15 22:22:41 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $
+!! @version $Id: do_Forces.F90,v 1.21 2003-07-16 21:30:55 mmeineke Exp $, $Date: 2003-07-16 21:30:55 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $
 
 module do_Forces
   use force_globals
@@ -17,6 +17,7 @@ module do_Forces
   use dipole_dipole
   use reaction_field
   use gb_pair
+  use vector_class
 #ifdef IS_MPI
   use mpiSimulation
 #endif
@@ -27,7 +28,8 @@ module do_Forces
 #define __FORTRAN90
 #include "fForceField.h"
 
-  logical, save :: do_forces_initialized = .false.
+  logical, save :: do_forces_initialized = .false., haveRlist = .false.
+  logical, save :: havePolicies = .false.
   logical, save :: FF_uses_LJ
   logical, save :: FF_uses_sticky
   logical, save :: FF_uses_dipoles
@@ -35,11 +37,26 @@ module do_Forces
   logical, save :: FF_uses_GB
   logical, save :: FF_uses_EAM
 
+  real(kind=dp), save :: rlist, rlistsq
+
   public :: init_FF
   public :: do_force_loop
+  public :: setRlistDF
 
 contains
 
+  subroutine setRlistDF( this_rlist )
+    
+    real(kind=dp) :: this_rlist
+
+    rlist = this_rlist
+    rlistsq = rlist * rlist
+    
+    haveRlist = .true.
+    if( havePolicies ) do_forces_initialized = .true.
+
+  end subroutine setRlistDF    
+
   subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
 
     integer, intent(in) :: LJMIXPOLICY
@@ -87,12 +104,9 @@ contains
     !! check to make sure the FF_uses_RF setting makes sense
     
     if (FF_uses_dipoles) then
-       rrf = getRrf()
-       rt = getRt()       
-       call initialize_dipole(rrf, rt)
        if (FF_uses_RF) then
           dielect = getDielect()
-          call initialize_rf(rrf, rt, dielect)
+          call initialize_rf(dielect)
        endif
     else
        if (FF_uses_RF) then          
@@ -100,17 +114,15 @@ contains
           thisStat = -1
           return
        endif
-    endif
+    endif 
 
     if (FF_uses_LJ) then
        
-       call getRcut(rcut)
-
        select case (LJMIXPOLICY)
        case (LB_MIXING_RULE)
-          call init_lj_FF(LB_MIXING_RULE, rcut, my_status)             
+          call init_lj_FF(LB_MIXING_RULE, my_status)             
        case (EXPLICIT_MIXING_RULE)
-          call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status)
+          call init_lj_FF(EXPLICIT_MIXING_RULE, my_status)
        case default
           write(default_error,*) 'unknown LJ Mixing Policy!'
           thisStat = -1
@@ -150,8 +162,9 @@ contains
        endif
     endif
 
-    do_forces_initialized = .true.    
- 
+    havePolicies = .true.
+    if( haveRlist ) do_forces_initialized = .true.
+     
   end subroutine init_FF
   
 
@@ -185,7 +198,7 @@ contains
     logical :: update_nlist   
     integer :: i, j, jbeg, jend, jnab
     integer :: nlist
-    real( kind = DP ) ::  rijsq, rlistsq, rcutsq, rlist, rcut, rrf, rt, dielect
+    real( kind = DP ) ::  rijsq 
     real(kind=dp),dimension(3) :: d
     real(kind=dp) :: rfpot, mu_i, virial
     integer :: me_i
@@ -193,6 +206,8 @@ contains
     integer :: neighborListSize
     integer :: listerror, error
     integer :: localError
+
+    real(kind=dp) :: listSkin = 1.0
     
 
     !! initialize local variables  
@@ -207,36 +222,6 @@ contains
     natoms = nlocal
 #endif
    
-    call getRcut(rcut,rc2=rcutsq)
-    call getRlist(rlist,rlistsq)
-    rt = getRt()
-    rrf = getRrf()
-    dielect = getDielect()
-    
-    if( FF_uses_LJ) then       
-       call lj_new_rcut( rcut, localError )
-       if ( localError .ne. 0 ) then
-          error = -1
-          return
-       end if
-    end if
-    
-    
-    if( FF_uses_dipoles ) then
-       
-       if( rcut .lt. rrf ) then
-          rcut = rrf
-          rlist = rcut + 1.0_dp
-          rcutsq = rcut * rcut
-          rlistsq = rlist * rlist
-       end if
-       
-       call initialize_dipole( rrf, rt )
-    end if
-    
-    if( FF_uses_RF )call initialize_rf( rrf, rt, dielect )
-    
-    
     call check_initialization(localError)
     if ( localError .ne. 0 ) then
        error = -1
@@ -266,14 +251,14 @@ contains
     
     if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
        !! See if we need to update neighbor lists
-       call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)   
+       call checkNeighborList(nlocal, q, listSkin, update_nlist)   
        !! if_mpi_gather_stuff_for_prepair
        !! do_prepair_loop_if_needed
        !! if_mpi_scatter_stuff_from_prepair
        !! if_mpi_gather_stuff_from_prepair_to_main_loop
     else
        !! See if we need to update neighbor lists
-       call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)   
+       call checkNeighborList(nlocal, q, listSkin, update_nlist)   
     endif
     
 #ifdef IS_MPI
@@ -296,7 +281,7 @@ contains
              
              call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
              
-             if (rijsq <  rlistsq) then             
+             if (rijsq < rlistsq) then             
                 
                 nlist = nlist + 1
                 
@@ -312,10 +297,9 @@ contains
                 
                 list(nlist) = j
                                 
-                if (rijsq <  rcutsq) then
-                   call do_pair(i, j, rijsq, d, do_pot, do_stress, &
-                        u_l, A, f, t, pot_local)
-                endif
+                call do_pair(i, j, rijsq, d, do_pot, do_stress, &
+                     u_l, A, f, t, pot_local)
+                
              endif
           enddo inner
        enddo
@@ -365,7 +349,7 @@ contains
              call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
            
 
-             if (rijsq <  rlistsq) then
+             if (rijsq < rlistsq) then
                 
                 nlist = nlist + 1
               
@@ -381,10 +365,9 @@ contains
                 
                 list(nlist) = j
                 
-                if (rijsq <  rcutsq) then
-                   call do_pair(i, j, rijsq, d, do_pot, do_stress, &
+                call do_pair(i, j, rijsq, d, do_pot, do_stress, &
                         u_l, A, f, t, pot)
-                endif
+                
              endif
           enddo inner
        enddo