--- trunk/OOPSE/libmdtools/calc_LJ_FF.F90	2004/06/01 21:44:54	1216
+++ trunk/OOPSE/libmdtools/calc_LJ_FF.F90	2004/06/01 21:45:22	1217
@@ -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 1.21 2004-05-27 00:48:12 tim Exp $, $Date: 2004-05-27 00:48:12 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $
+!! @version $Id: calc_LJ_FF.F90,v 1.22 2004-06-01 21:45:22 gezelter Exp $, $Date: 2004-06-01 21:45:22 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $
 
 module lj
   use definitions
@@ -122,6 +122,7 @@ contains
     real ( kind = dp ) :: mySigma_i,mySigma_j
     real ( kind = dp ) :: myEpsilon_i,myEpsilon_j
     real ( kind = dp ) :: rcut6
+    logical :: I_isLJ, J_isLJ
     status = 0
     
     nAtypes = getSize(atypes)
@@ -139,56 +140,66 @@ contains
 ! 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)
-       call getElementProperty(atypes, i, "lj_sigma",   mySigma_i)
-       ! do self mixing rule
-       ljMixed(i,i)%sigma   = mySigma_i
-       
-       ljMixed(i,i)%sigma6  = (ljMixed(i,i)%sigma) ** 6
+       call getElementProperty(atypes, i, "is_LJ", I_isLJ)
 
-       ljMixed(i,i)%tp6     = (ljMixed(i,i)%sigma6)/rcut6
+       if (I_isLJ) then
 
-       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 * &
-            (ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6)
-      
-       do j = i + 1, nAtypes
-          call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j)
-          call getElementProperty(atypes,j,"lj_sigma",  mySigma_j)
+          call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i)
+          call getElementProperty(atypes, i, "lj_sigma",   mySigma_i)
+          ! do self mixing rule
+          ljMixed(i,i)%sigma   = mySigma_i
           
-          ljMixed(i,j)%sigma  =  &
-               calcLJMix("sigma",mySigma_i, &
-               mySigma_j)
+          ljMixed(i,i)%sigma6  = (ljMixed(i,i)%sigma) ** 6
           
-          ljMixed(i,j)%sigma6 = &
-               (ljMixed(i,j)%sigma)**6
+          ljMixed(i,i)%tp6     = (ljMixed(i,i)%sigma6)/rcut6
           
+          ljMixed(i,i)%tp12    = (ljMixed(i,i)%tp6) ** 2
           
-          ljMixed(i,j)%tp6     = ljMixed(i,j)%sigma6/rcut6
           
-          ljMixed(i,j)%tp12    = (ljMixed(i,j)%tp6) ** 2
+          ljMixed(i,i)%epsilon = myEpsilon_i
           
+          ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * &
+            (ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6)
           
-          ljMixed(i,j)%epsilon = &
-               calcLJMix("epsilon",myEpsilon_i, &
-               myEpsilon_j)
-          
-          ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * &
-               (ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6)
-          
-          
-          ljMixed(j,i)%sigma   = ljMixed(i,j)%sigma
-          ljMixed(j,i)%sigma6  = ljMixed(i,j)%sigma6
-          ljMixed(j,i)%tp6     = ljMixed(i,j)%tp6
-          ljMixed(j,i)%tp12    = ljMixed(i,j)%tp12
-          ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon
-          ljMixed(j,i)%delta   = ljMixed(i,j)%delta
-          
-       end do
+          do j = i + 1, nAtypes
+
+             call getElementProperty(atypes, j, "is_LJ", J_isLJ)
+             
+             if (J_isLJ) then                
+             
+                call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j)
+                call getElementProperty(atypes,j,"lj_sigma",  mySigma_j)
+                
+                ljMixed(i,j)%sigma  =  &
+                     calcLJMix("sigma",mySigma_i, &
+                     mySigma_j)
+                
+                ljMixed(i,j)%sigma6 = &
+                     (ljMixed(i,j)%sigma)**6
+                
+                
+                ljMixed(i,j)%tp6     = ljMixed(i,j)%sigma6/rcut6
+                
+                ljMixed(i,j)%tp12    = (ljMixed(i,j)%tp6) ** 2
+                
+                
+                ljMixed(i,j)%epsilon = &
+                     calcLJMix("epsilon",myEpsilon_i, &
+                     myEpsilon_j)
+                
+                ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * &
+                     (ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6)
+                
+                
+                ljMixed(j,i)%sigma   = ljMixed(i,j)%sigma
+                ljMixed(j,i)%sigma6  = ljMixed(i,j)%sigma6
+                ljMixed(j,i)%tp6     = ljMixed(i,j)%tp6
+                ljMixed(j,i)%tp12    = ljMixed(i,j)%tp12
+                ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon
+                ljMixed(j,i)%delta   = ljMixed(i,j)%delta
+             endif                
+          end do
+       endif
     end do
     
   end subroutine createMixingList