--- trunk/OOPSE/libmdtools/calc_LJ_FF.F90	2003/07/15 17:10:50	611
+++ trunk/OOPSE/libmdtools/calc_LJ_FF.F90	2004/01/30 15:01:09	999
@@ -2,7 +2,7 @@
 !! Corresponds to the force field defined in lj_FF.cpp 
 !! @author Charles F. Vardeman II
 !! @author Matthew Meineke
-!! @version $Id: calc_LJ_FF.F90,v 1.7 2003-07-15 17:10:50 gezelter Exp $, $Date: 2003-07-15 17:10:50 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $
+!! @version $Id: calc_LJ_FF.F90,v 1.16 2004-01-30 15:01:09 chrisfen Exp $, $Date: 2004-01-30 15:01:09 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $
 
 module lj
   use definitions
@@ -21,7 +21,9 @@ module lj
 #include "fForceField.h"
 
   integer, save :: LJ_Mixing_Policy
-  integer, save :: LJ_rcut
+  real(kind=DP), save :: LJ_rcut
+  logical, save :: havePolicy = .false., haveCut = .false.
+
   
   !! Logical has lj force field module been initialized?
   
@@ -29,7 +31,7 @@ module lj
   
   !! Public methods and data
   public :: init_LJ_FF
-  public :: LJ_new_rcut
+  public :: setCutoffLJ
   public :: do_lj_pair
   
   type :: lj_mixed_params
@@ -45,17 +47,17 @@ module lj
 
      real ( kind = dp )  :: delta  = 0.0_dp
 
+
   end type lj_mixed_params
   
   type (lj_mixed_params), dimension(:,:), pointer :: ljMixed
   
 contains
 
-  subroutine init_LJ_FF(mix_Policy, rcut, status)
+  subroutine init_LJ_FF(mix_Policy, status)
     integer, intent(in) :: mix_Policy
     integer, intent(out) :: status
     integer :: myStatus
-    real(kind=dp) :: rcut
     
     if (mix_Policy == LB_MIXING_RULE) then
        LJ_Mixing_Policy = LB_MIXING_RULE
@@ -68,34 +70,46 @@ contains
           return
        endif
     endif
-    
-    LJ_rcut = rcut
 
-    status = 0
-    call createMixingList(myStatus)
-    if (myStatus /= 0) then
-       status = -1
-       return
+    havePolicy = .true.
+
+    if (haveCut) then
+       status = 0
+       call createMixingList(myStatus)
+       if (myStatus /= 0) then
+          status = -1
+          return
+       end if
+       
+       LJ_FF_initialized = .true.
     end if
-    
-    LJ_FF_initialized = .true.
-    
+  
   end subroutine init_LJ_FF
   
-  subroutine LJ_new_rcut(rcut, status)
+  subroutine setCutoffLJ(rcut, status)
     integer :: status, myStatus
     real(kind=dp) :: rcut
-
-    LJ_rcut = rcut
+    
     status = 0
-    call createMixingList(myStatus)
-    if (myStatus /= 0) then
-       status = -1
-       return
-    end if
 
+!    LJ_rcut = rcut
+    ! ATTENTION! This is a hardwiring of rcut!
+    LJ_rcut = 9.0d0
+    haveCut = .true.
+
+    if (havePolicy) then
+       status = 0
+       call createMixingList(myStatus)
+       if (myStatus /= 0) then
+          status = -1
+          return
+       end if
+       
+       LJ_FF_initialized = .true.
+    end if    
+    
     return
-  end subroutine LJ_new_rcut
+  end subroutine setCutoffLJ
   
   subroutine createMixingList(status)
     integer :: nAtypes
@@ -115,13 +129,11 @@ contains
         
     if (.not. associated(ljMixed)) then
        allocate(ljMixed(nAtypes, nAtypes))
-    else
-       status = -1
-       return
-    end if
+    endif
 
     rcut6 = LJ_rcut**6
 
+! This loops through all atypes, even those that don't support LJ forces.
     do i = 1, nAtypes
 
        call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i)
@@ -129,11 +141,13 @@ contains
        ! do self mixing rule
        ljMixed(i,i)%sigma   = mySigma_i
        
-       ljMixed(i,i)%sigma6  = (ljMixed(i,i)%sigma) ** 6                                                                                                  
-       ljMixed(i,i)%tp6     = ljMixed(i,i)%sigma6/rcut6
+       ljMixed(i,i)%sigma6  = (ljMixed(i,i)%sigma) ** 6
 
+       ljMixed(i,i)%tp6     = (ljMixed(i,i)%sigma6)/rcut6
+
        ljMixed(i,i)%tp12    = (ljMixed(i,i)%tp6) ** 2
 
+
        ljMixed(i,i)%epsilon = myEpsilon_i
 
        ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * &
@@ -181,7 +195,7 @@ contains
     integer, intent(in) ::  atom1, atom2
     real( kind = dp ), intent(in) :: rij, r2
     real( kind = dp ) :: pot
-    real( kind = dp ), dimension(3,getNlocal()) :: f    
+    real( kind = dp ), dimension(3,nLocal) :: f    
     real( kind = dp ), intent(in), dimension(3) :: d
     logical, intent(in) :: do_pot, do_stress
 
@@ -197,7 +211,6 @@ contains
     real( kind = dp ) :: delta
     integer :: id1, id2
 
-
     if (rij.lt.LJ_rcut)  then
 
        ! Look up the correct parameters in the mixing matrix
@@ -306,7 +319,7 @@ contains
     
     if (present(status)) status = 0
     select case (LJ_Mixing_Policy)
-    case (LB_MIXING_RULE)
+    case (1)
        select case (thisParam)
        case ("sigma")
           myMixParam = 0.5_dp * (param1 + param2)