added Verlet scheme and NxN non-bonded functionality

[alexxy/gromacs.git] / include / update.h

diff --git a/include/update.h b/include/update.h
index 4f8ae204a20ace64548e9e62cb822066f86518a9..a83c71c20d17df9bbb02760e60de37d60ffad435 100644 (file)
--- a/include/update.h
+++ b/include/update.h
@@ -93,6 +93,7 @@ void update_coords(FILE         *fplog,
                          t_inputrec   *inputrec,  /* input record and box stuff        */
                          t_mdatoms    *md,
                          t_state      *state,
+                         gmx_bool     bMolPBC,
                          rvec         *f,    /* forces on home particles */
                          gmx_bool         bDoLR,
                          rvec         *f_lr,
@@ -119,6 +120,7 @@ void update_constraints(FILE         *fplog,
                               gmx_ekindata_t *ekind,
                               t_mdatoms    *md,
                               t_state      *state,
+                              gmx_bool     bMolPBC,
                               t_graph      *graph,     
                               rvec         force[],    /* forces on home particles */
                               t_idef       *idef,