Merge branch 'release-4-6', adds the nbnxn functionality

[alexxy/gromacs.git] / src / gromacs / legacyheaders / bondf.h

diff --git a/src/gromacs/legacyheaders/bondf.h b/src/gromacs/legacyheaders/bondf.h
index 1c4023b5e314aa6f3eea14c9d5b1b2d00d20779e..d97873bb288dc76b3d4bb4c8069dd00c344edbf7 100644 (file)
--- a/src/gromacs/legacyheaders/bondf.h
+++ b/src/gromacs/legacyheaders/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.
@@ -153,6 +154,13 @@ 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