/* Due to the cluster size the effective pair-list is longer than
* that of a simple atom pair-list. This function gives the extra distance.
*/
-real nbnxn_get_rlist_effective_inc(int cluster_size,real atom_density);
+real nbnxn_get_rlist_effective_inc(int cluster_size, real atom_density);
/* Allocates and initializes a pair search data structure */
-void nbnxn_init_search(nbnxn_search_t * nbs_ptr,
- ivec *n_dd_cells,
+void nbnxn_init_search(nbnxn_search_t * nbs_ptr,
+ ivec *n_dd_cells,
gmx_domdec_zones_t *zones,
- int nthread_max);
+ int nthread_max);
/* Put the atoms on the pair search grid.
* Only atoms a0 to a1 in x are put on the grid.
* Without domain decomposition move will be NULL.
*/
void nbnxn_put_on_grid(nbnxn_search_t nbs,
- int ePBC,matrix box,
+ int ePBC, matrix box,
int dd_zone,
- rvec corner0,rvec corner1,
- int a0,int a1,
+ rvec corner0, rvec corner1,
+ int a0, int a1,
real atom_density,
const int *atinfo,
rvec *x,
- int nmoved,int *move,
+ int nmoved, int *move,
int nb_kernel_type,
nbnxn_atomdata_t *nbat);
* with domain decomposition. Should be called after calling
* nbnxn_search_put_on_grid for the local atoms / home zone.
*/
-void nbnxn_put_on_grid_nonlocal(nbnxn_search_t nbs,
+void nbnxn_put_on_grid_nonlocal(nbnxn_search_t nbs,
const gmx_domdec_zones_t *zones,
- const int *atinfo,
- rvec *x,
- int nb_kernel_type,
- nbnxn_atomdata_t *nbat);
+ const int *atinfo,
+ rvec *x,
+ int nb_kernel_type,
+ nbnxn_atomdata_t *nbat);
/* Add simple grid type information to the local super/sub grid */
-void nbnxn_grid_add_simple(nbnxn_search_t nbs,
- nbnxn_atomdata_t *nbat);
+void nbnxn_grid_add_simple(nbnxn_search_t nbs,
+ nbnxn_atomdata_t *nbat);
/* Return the number of x and y cells in the local grid */
-void nbnxn_get_ncells(nbnxn_search_t nbs,int *ncx,int *ncy);
+void nbnxn_get_ncells(nbnxn_search_t nbs, int *ncx, int *ncy);
/* Return the order indices *a of the atoms on the ns grid, size n */
-void nbnxn_get_atomorder(nbnxn_search_t nbs,int **a,int *n);
+void nbnxn_get_atomorder(nbnxn_search_t nbs, int **a, int *n);
/* Renumber the atom indices on the grid to consecutive order */
void nbnxn_set_atomorder(nbnxn_search_t nbs);
* When set >0 ci lists will be chopped up when the estimate
* for the number of equally sized lists is below min_ci_balanced.
*/
-void nbnxn_make_pairlist(const nbnxn_search_t nbs,
- nbnxn_atomdata_t *nbat,
- const t_blocka *excl,
- real rlist,
- int min_ci_balanced,
+void nbnxn_make_pairlist(const nbnxn_search_t nbs,
+ nbnxn_atomdata_t *nbat,
+ const t_blocka *excl,
+ real rlist,
+ int min_ci_balanced,
nbnxn_pairlist_set_t *nbl_list,
- int iloc,
- int nb_kernel_type,
- t_nrnb *nrnb);
+ int iloc,
+ int nb_kernel_type,
+ t_nrnb *nrnb);
#ifdef __cplusplus
}