added Verlet scheme and NxN non-bonded functionality

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

diff --git a/include/bondf.h b/include/bondf.h
index 5ea6cd26a60c5607ba8f26ecf223dcc0f9c8da09..9853f1c5aa39f26dc80bd76807d8a4a0d9cfe1c1 100644 (file)
--- a/include/bondf.h
+++ b/include/bondf.h
@@ -63,6 +63,7 @@ void calc_bonds(FILE *fplog,const gmx_multisim_t *ms,
                 const t_mdatoms *md,
                 t_fcdata *fcd,int *ddgatindex,
                 t_atomtypes *atype, gmx_genborn_t *born,
+               int force_flags,
                 gmx_bool bPrintSepPot,gmx_large_int_t step);
 /* 
  * The function calc_bonds() calculates all bonded force interactions.
@@ -147,6 +148,13 @@ void make_dp_periodic(real *dp);
   t_ifunc polarize,anharm_polarize,water_pol,thole_pol,angres,angresz,dihres,unimplemented;
 
 
+/* Initialize the setup for the bonded force buffer reduction
+ * over threads. This should be called each time the bonded setup
+ * changes; i.e. at start-up without domain decomposition and at DD.
+ */ 
+void init_bonded_thread_force_reduction(t_forcerec *fr,
+                                        const t_idef *idef);
+
 #ifdef __cplusplus
 }
 #endif