--- branches/mmeineke/OOPSE/libmdtools/force_globals.F90	2003/03/21 17:42:12	377
+++ trunk/OOPSE/libmdtools/force_globals.F90	2004/05/27 00:48:12	1198
@@ -1,4 +1,4 @@
-!! Fortran interface to C entry plug.
+! Fortran interface to C entry plug.
 
 module force_globals
   use definitions
@@ -14,6 +14,8 @@ module force_globals
 #ifdef IS_MPI
   real( kind = dp ), allocatable, dimension(:,:), public :: q_Row
   real( kind = dp ), allocatable, dimension(:,:), public :: q_Col
+  real( kind = dp ), allocatable, dimension(:,:), public :: q_group_Row
+  real( kind = dp ), allocatable, dimension(:,:), public :: q_group_Col
   real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row
   real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col
   real( kind = dp ), allocatable, dimension(:,:), public :: A_Row
@@ -34,9 +36,10 @@ module force_globals
 
   integer, allocatable, dimension(:), public :: atid_Row
   integer, allocatable, dimension(:), public :: atid_Col
-#else
-  integer, allocatable, dimension(:), public :: atid
 #endif
+
+  integer, allocatable, dimension(:), public :: atid
+
   real( kind = dp ), allocatable, dimension(:,:), public :: rf
   real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp
   real(kind = dp), public :: virial_Temp = 0.0_dp
@@ -47,7 +50,8 @@ contains
   
   subroutine InitializeForceGlobals(nlocal, thisStat)
     integer, intent(out) :: thisStat
-    integer :: nrow, ncol
+    integer :: nAtomsInRow, nAtomsInCol
+    integer :: nGroupsInRow, nGroupsInCol
     integer :: nlocal
     integer :: ndim = 3
     integer :: alloc_stat
@@ -55,57 +59,72 @@ contains
     thisStat = 0
     
 #ifdef IS_MPI
-    nrow = getNrow(plan_row)
-    ncol = getNcol(plan_col)
+    nAtomsInRow = getNatomsInRow(plan_atom_row)
+    nAtomsInCol = getNatomsInCol(plan_atom_col)
+    nGroupsInRow = getNgroupsInRow(plan_group_row)
+    nGroupsInCol = getNgroupsInCol(plan_group_col)
+    
 #endif
     
     call FreeForceGlobals()
     
 #ifdef IS_MPI
 
-    allocate(q_Row(ndim,nrow),stat=alloc_stat)
+    allocate(q_Row(ndim,nAtomsInRow),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
         
-    allocate(q_Col(ndim,ncol),stat=alloc_stat)
+    allocate(q_Col(ndim,nAtomsInCol),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
+
+    allocate(q_group_Row(ndim,nGroupsInRow),stat=alloc_stat)
+    if (alloc_stat /= 0 ) then
+       thisStat = -1
+       return
+    endif
+        
+    allocate(q_group_Col(ndim,nGroupsInCol),stat=alloc_stat)
+    if (alloc_stat /= 0 ) then
+       thisStat = -1
+       return
+    endif
        
-    allocate(u_l_Row(ndim,nrow),stat=alloc_stat)
+    allocate(u_l_Row(ndim,nAtomsInRow),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
      
-    allocate(u_l_Col(ndim,ncol),stat=alloc_stat)
+    allocate(u_l_Col(ndim,nAtomsInCol),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
     
-    allocate(A_row(9,nrow),stat=alloc_stat)
+    allocate(A_row(9,nAtomsInRow),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
         
-    allocate(A_Col(9,ncol),stat=alloc_stat)
+    allocate(A_Col(9,nAtomsInCol),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
     
-    allocate(pot_row(nrow),stat=alloc_stat)
+    allocate(pot_row(nAtomsInRow),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
     
-    allocate(pot_Col(ncol),stat=alloc_stat)
+    allocate(pot_Col(nAtomsInCol),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
@@ -117,13 +136,13 @@ contains
        return
     endif
     
-    allocate(f_Row(ndim,nrow),stat=alloc_stat)
+    allocate(f_Row(ndim,nAtomsInRow),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
     
-    allocate(f_Col(ndim,ncol),stat=alloc_stat)
+    allocate(f_Col(ndim,nAtomsInCol),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
@@ -135,13 +154,13 @@ contains
        return
     endif
     
-    allocate(t_Row(ndim,nrow),stat=alloc_stat)
+    allocate(t_Row(ndim,nAtomsInRow),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
     
-    allocate(t_Col(ndim,ncol),stat=alloc_stat)
+    allocate(t_Col(ndim,nAtomsInCol),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
@@ -153,30 +172,37 @@ contains
        return
     endif
 
-    allocate(atid_Row(nrow),stat=alloc_stat)
+    allocate(atid(nlocal),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
 
-    allocate(atid_Col(ncol),stat=alloc_stat)
+
+    allocate(atid_Row(nAtomsInRow),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
 
-    allocate(rf_Row(ndim,nrow),stat=alloc_stat)
+    allocate(atid_Col(nAtomsInCol),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
 
-    allocate(rf_Col(ndim,ncol),stat=alloc_stat)
+    allocate(rf_Row(ndim,nAtomsInRow),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
        return
     endif
 
+    allocate(rf_Col(ndim,nAtomsInCol),stat=alloc_stat)
+    if (alloc_stat /= 0 ) then
+       thisStat = -1
+       return
+    endif
+
     allocate(rf_Temp(ndim,nlocal),stat=alloc_stat)
     if (alloc_stat /= 0 ) then
        thisStat = -1
@@ -214,6 +240,7 @@ contains
     if (allocated(rf_Row))     deallocate(rf_Row)    
     if (allocated(atid_Col))   deallocate(atid_Col)
     if (allocated(atid_Row))   deallocate(atid_Row)
+    if (allocated(atid))       deallocate(atid)
     if (allocated(t_Temp))     deallocate(t_Temp)
     if (allocated(t_Col))      deallocate(t_Col)
     if (allocated(t_Row))      deallocate(t_Row)
@@ -227,6 +254,8 @@ contains
     if (allocated(A_Row))      deallocate(A_Row)
     if (allocated(u_l_Col))    deallocate(u_l_Col)
     if (allocated(u_l_Row))    deallocate(u_l_Row)
+    if (allocated(q_group_Col)) deallocate(q_group_Col)
+    if (allocated(q_group_Row)) deallocate(q_group_Row)    
     if (allocated(q_Col))      deallocate(q_Col)
     if (allocated(q_Row))      deallocate(q_Row)    
 #else