Added potential gradient columns

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5228 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/reax/cbkcovbon.blk

@@ -2,5 +2,6 @@
        
       common
      $/cbkcovbon/ de2(nbotym),de3(nbotym),psi(nbotym),
-     $            psp(nbotym)         
+     $            psp(nbotym),
+     $            ltripstaball
 

lib/reax/reax_connect.F

@@ -186,7 +186,7 @@ c$$$*     end if
 ********************************************************************** 
 ********************************************************************** 
 
-      subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in)
+      subroutine srtbon1(lprune,lhb,hbcut_in,lhbnew_in,ltripstaball_in)
 
 ********************************************************************** 
 #include "cbka.blk"
@@ -214,6 +214,7 @@ c$$$*     end if
 #include "cbksrtbon1.blk"
 #include "cbkff.blk"
 #include "cbksrthb.blk"
+#include "cbkcovbon.blk"
       logical found
       integer nboncol(nboallmax)
       integer iball(nboallmax,3)
@@ -230,9 +231,10 @@ c$$$      call timer(65)
 c$$$      close (65)
 c$$$      end if
 
-c Transfer hbcut and lhbnew from C++ calling function
+c Transfer hbcut, lhbnew, and ltripstaball from C++ calling function
       hbcut = hbcut_in
       lhbnew = lhbnew_in
+      ltripstaball = ltripstaball_in
 
       do i1=1,na
       abo(i1)=0.0d0

lib/reax/reax_poten.F

@@ -881,8 +881,10 @@ c     are local or else flip a coin
 **********************************************************************
       if (boa.lt.1.00) goto 20
 * Stabilization for all triple bonds (not just for CO) in ReaxFF combustion FF
-*      if ((qa(j1).eq.'C '.and.qa(j2).eq.'O ').or.
-*     $(qa(j1).eq.'O '.and.qa(j2).eq.'C ')) then
+      if (ltripstaball.eq.1 .or.
+     $  (qa(j1).eq.'C '.and.qa(j2).eq.'O ').or.
+     $  (qa(j1).eq.'O '.and.qa(j2).eq.'C ')) then
+
       ba=(boa-2.50)*(boa-2.50)
       exphu=exp(-vpar(8)*ba)
       oboa=abo(j1)-boa
@@ -1055,7 +1057,7 @@ c     are local or else flip a coin
 
       end do
 
-*      endif
+      endif
 
    20 continue