--- trunk/OOPSE/libmdtools/notifyCutoffs.F90	2004/05/07 21:35:05	1150
+++ trunk/OOPSE/libmdtools/notifyCutoffs.F90	2004/06/04 14:59:27	1239
@@ -2,51 +2,75 @@ 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
+  use status
   implicit none
 
   PRIVATE
 
+  character(len = statusMsgSize) :: errMsg
+
 #define __FORTRAN90
 #include "fSwitchingFunction.h"
-  
-  public::cutoffNotify
 
-  contains
+  public::cutoffNotify
+  
+contains
+  
+  subroutine cutoffNotify( this_rcut, this_rsw, this_rlist )
     
-    subroutine cutoffNotify( this_rcut, this_rlist, this_ecr, this_est )
+    real(kind=dp), intent(in) :: this_rcut, this_rsw, this_rlist
+    
+    real(kind=dp) :: rsw, rcut, rlist
+    integer :: localError
+    logical :: do_shift
+    
+    rcut   = this_rcut
+    rsw    = this_rsw
+    rlist  = this_rlist
+    
+    if (rcut .lt. rsw) then
+       
+       write(errMsg, *) 'cutoffRadius is ', rcut, newline // tab, &            
+              'but switchingRadius is set larger at ', rsw , newline // tab, &
+              'That is probably not what you wanted to do!'
+         
+       call handleWarning("cutoffNotify", errMsg)
+
+      endif
       
-      real(kind=dp), intent(in) :: this_rcut, this_rlist, this_ecr, this_est
+      if (rlist .lt. rcut) then
+         
+         write(errMsg, *) 'neighborListRadius is ', rlist, newline &
+              // tab,  'but cutoffRadius is set larger at ', rcut , newline &
+              // tab,  'That is probably a programming error!'
+         
+         call handleWarning("cutoffNotify", errMsg)
+         
+      endif
+      
+      do_shift = .false.
+      if (abs(rcut-rsw) .lt. 0.0001) then
 
-      real(kind=dp) :: rtaper, rcut, rlist, ecr
-      integer :: localError
-     
-      rcut   = this_rcut
-      rlist  = this_rlist
-      ecr    = this_ecr
-      rtaper = this_ecr - this_est
+         write(errMsg, *) 'cutoffRadius and switchingRadius', newline &
+              // tab, 'are set to the same value.  OOPSE will use', newline &
+              // tab, 'shifted Lennard-Jones potentials instead of', newline &
+              // tab, 'switching functions.'
 
-      if ((rlist .lt. rcut) .or. (rlist .lt. ecr)) then
-         write(*,*) 'warning, rlist = ', rlist, ' but rcut, ecr = ', rcut, ecr
-      endif
+         call handleInfo("cutoffNotify", errMsg)
 
-      call setRlistDF( rlist )
-      call setCutoffsCharge( ecr, rtaper )
-      call setCutoffsDipole( ecr, rtaper )
-      call setCutoffsRF( ecr, rtaper )
-      call setCutoffLJ( rcut, localError )
-      call setCutoffEAM(rcut, localError)
+         do_shift = .true.
 
-      if (ecr.gt.rcut) then
-         call set_switch(GROUP_SWITCH, rtaper, ecr)
-      else
-         call set_switch(GROUP_SWITCH, rcut, rcut)
       endif
+      
+      call setRlistDF( rlist )
+      call setCutoffsRF( rcut, rsw )
+      call setCutoffLJ( rcut, do_shift, localError )
+      call setCutoffEAM( rcut, localError)
+      call set_switch(GROUP_SWITCH, rsw, rcut)
 
     end subroutine cutoffNotify