--- trunk/OOPSE/libmdtools/calc_sticky_pair.F90	2003/03/21 17:42:12	378
+++ trunk/OOPSE/libmdtools/calc_sticky_pair.F90	2003/04/09 04:06:43	483
@@ -9,12 +9,13 @@
 !! @author Matthew Meineke
 !! @author Christopher Fennel
 !! @author J. Daniel Gezelter
-!! @version $Id: calc_sticky_pair.F90,v 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $
+!! @version $Id: calc_sticky_pair.F90,v 1.8 2003-04-09 04:06:43 gezelter Exp $, $Date: 2003-04-09 04:06:43 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $
 
 module sticky_pair
 
   use force_globals
   use definitions
+  use simulation
 #ifdef IS_MPI
   use mpiSimulation
 #endif
@@ -24,11 +25,11 @@ module sticky_pair
   PRIVATE
 
   logical, save :: sticky_initialized = .false.
-  real( kind = dp ), save :: SSD_w0 
-  real( kind = dp ), save :: SSD_v0
-  real( kind = dp ), save :: SSD_rl
-  real( kind = dp ), save :: SSD_ru
-  real( kind = dp ), save :: SSD_rup
+  real( kind = dp ), save :: SSD_w0 = 0.0_dp
+  real( kind = dp ), save :: SSD_v0 = 0.0_dp
+  real( kind = dp ), save :: SSD_rl = 0.0_dp
+  real( kind = dp ), save :: SSD_ru = 0.0_dp
+  real( kind = dp ), save :: SSD_rup = 0.0_dp
 
   public :: check_sticky_FF
   public :: set_sticky_params
@@ -74,9 +75,9 @@ contains
     real (kind=dp), intent(inout) :: rij, r2
     real (kind=dp), dimension(3), intent(in) :: d
     real (kind=dp) :: pot
-    real (kind=dp), dimension(:,:) :: A
-    real (kind=dp), dimension(:,:) :: f
-    real (kind=dp), dimension(:,:) :: t
+    real (kind=dp), dimension(9,getNlocal()) :: A
+    real (kind=dp), dimension(3,getNlocal()) :: f
+    real (kind=dp), dimension(3,getNlocal()) :: t
     logical, intent(in) :: do_pot, do_stress
 
     real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2
@@ -92,6 +93,7 @@ contains
     real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj
     real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji       
     real (kind=dp) :: fxradial, fyradial, fzradial
+    real (kind=dp) :: rijtest, rjitest
        
     if (.not.sticky_initialized) then
        write(*,*) 'Sticky forces not initialized!'
@@ -140,7 +142,7 @@ contains
     xj2 = xj*xj
     yj2 = yj*yj
     zj2 = zj*zj
-    
+   
     call calc_sw_fnc(rij, s, sp, dsdr, dspdr)
     
     wi = 2.0d0*(xi2-yi2)*zi / r3
@@ -157,7 +159,6 @@ contains
     wjp = zjf*zjf*zjs*zjs - SSD_w0
     wp = wip + wjp
 
-
     if (do_pot) then
 #ifdef IS_MPI 
        pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp)
@@ -303,36 +304,32 @@ contains
     f_Row(2,atom1) = f_Row(2,atom1) + fyradial
     f_Row(3,atom1) = f_Row(3,atom1) + fzradial
     
-    f_Col(1,atom2) = f_Col(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - &
-         dspdr*drdx*wp + fxjj + fxij)
-    f_Col(2,atom2) = f_Col(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - &
-         dspdr*drdy*wp + fyjj + fyij)
-    f_Col(3,atom2) = f_Col(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - &
-         dspdr*drdz*wp + fzjj + fzij)
+    f_Col(1,atom2) = f_Col(1,atom2) - fxradial
+    f_Col(2,atom2) = f_Col(2,atom2) - fyradial
+    f_Col(3,atom2) = f_Col(3,atom2) - fzradial
 #else
     f(1,atom1) = f(1,atom1) + fxradial
     f(2,atom1) = f(2,atom1) + fyradial
     f(3,atom1) = f(3,atom1) + fzradial
     
-    f(1,atom2) = f(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - dspdr*drdx*wp + &
-         fxjj + fxij)
-    f(2,atom2) = f(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - dspdr*drdy*wp + &
-         fyjj + fyij)
-    f(3,atom2) = f(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - dspdr*drdz*wp + &
-         fzjj + fzij)
+    f(1,atom2) = f(1,atom2) - fxradial
+    f(2,atom2) = f(2,atom2) - fyradial
+    f(3,atom2) = f(3,atom2) - fzradial
 #endif
     
     if (do_stress) then          
-       tau_Temp(1) = tau_Temp(1) + fxradial * d(1)
-       tau_Temp(2) = tau_Temp(2) + fxradial * d(2)
-       tau_Temp(3) = tau_Temp(3) + fxradial * d(3)
-       tau_Temp(4) = tau_Temp(4) + fyradial * d(1)
-       tau_Temp(5) = tau_Temp(5) + fyradial * d(2)
-       tau_Temp(6) = tau_Temp(6) + fyradial * d(3)
-       tau_Temp(7) = tau_Temp(7) + fzradial * d(1)
-       tau_Temp(8) = tau_Temp(8) + fzradial * d(2)
-       tau_Temp(9) = tau_Temp(9) + fzradial * d(3)
-       virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
+       if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then
+          tau_Temp(1) = tau_Temp(1) + fxradial * d(1)
+          tau_Temp(2) = tau_Temp(2) + fxradial * d(2)
+          tau_Temp(3) = tau_Temp(3) + fxradial * d(3)
+          tau_Temp(4) = tau_Temp(4) + fyradial * d(1)
+          tau_Temp(5) = tau_Temp(5) + fyradial * d(2)
+          tau_Temp(6) = tau_Temp(6) + fyradial * d(3)
+          tau_Temp(7) = tau_Temp(7) + fzradial * d(1)
+          tau_Temp(8) = tau_Temp(8) + fzradial * d(2)
+          tau_Temp(9) = tau_Temp(9) + fzradial * d(3)
+          virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
+       endif
     endif
    
   end subroutine do_sticky_pair