--- trunk/OOPSE/libmdtools/notifyCutoffs.F90	2004/01/15 01:14:55	945
+++ trunk/OOPSE/libmdtools/notifyCutoffs.F90	2004/05/12 19:44:54	1169
@@ -2,41 +2,59 @@ module notifyCutoffs
   
   use definitions
   use do_Forces, only:      setRlistDF
-  use charge_charge, only:  setCutoffsCharge
-  use dipole_dipole, only:  setCutoffsDipole
   use reaction_field, only: setCutoffsRF
   use lj, only:             setCutoffLJ
   use eam, only:            setCutoffEAM
+  use switcheroo, only:     set_switch
   implicit none
 
   PRIVATE
+
+#define __FORTRAN90
+#include "fSwitchingFunction.h"
   
   public::cutoffNotify
 
   contains
     
-    subroutine cutoffNotify( this_rcut, this_rlist, this_ecr, this_est )
+    subroutine cutoffNotify( this_rcut, this_rsw, this_rlist )
       
-      real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est
+      real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist
 
-      real(kind=dp) :: rtaper, rcut, rlist, ecr
+      real(kind=dp) :: rsw, rcut, rlist
       integer :: localError
+      logical :: do_shift
      
       rcut   = this_rcut
+      rsw    = this_rsw
       rlist  = this_rlist
-      ecr    = this_ecr
-      rtaper = this_ecr - this_est
 
-      if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then
-         write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr
+      if (rcut .lt. rsw) then
+         write(*,*) 'cutoffNotify warning: cutoffRadius is ', rcut
+         write(*,*) '       but switchingRadius is set larger at ', rsw
+         write(*,*) '       That is probably not what you wanted to do!'
       endif
 
+      if (rlist .lt. rcut) then
+         write(*,*) 'cutoffNotify warning: neighborListRadius is ', rlist
+         write(*,*) '       but cutoffRadius is set larger at ', rcut
+         write(*,*) '       That is probably a programming error!'
+      endif
+
+      do_shift = .false.
+      if (abs(rcut-rsw) .lt. 0.0001) then
+         write(*,*) 'cutoffNotify info: cutoffRadius and switchingRadius'
+         write(*,*) '       are set to the same value.  OOPSE will use'
+         write(*,*) '       shifted Lennard-Jones potentials instead of'
+         write(*,*) '       switching functions.'
+         do_shift = .true.
+      endif
+      
       call setRlistDF( rlist )
-      call setCutoffsCharge( ecr, rtaper )
-      call setCutoffsDipole( ecr, rtaper )
-      call setCutoffsRF( ecr, rtaper )
-      call setCutoffLJ( rcut, localError )
-      call setCutoffEAM(rcut,localError)
+      call setCutoffsRF( rcut, rsw )
+      call setCutoffLJ( rcut, do_shift, localError )
+      call setCutoffEAM( rcut, localError)
+      call set_switch(GROUP_SWITCH, rsw, rcut)
 
     end subroutine cutoffNotify