/*
 * fnonbond.h
 *
 * Define 'AtomBox' for grid cell hashing
 */

#ifndef FNONBOND_H
#define FNONBOND_H

#include "force.h"

#ifdef __cplusplus
extern "C" {
#endif


/*
 * offsets for vdwtable entry
 */
#undef   A
#define  A     0
#undef   B
#define  B     1
#undef   A_14
#define  A_14  2
#undef   B_14
#define  B_14  3


/*
 * make cells of atom IDs for geometric hashing of atoms
 */
#define  NUM_NBRS     13
#define  MIN_ATOMIDS  10

typedef struct AtomBox_Tag {
  MD_Dvec min, max;       /* extent of box */
  MD_Int nx, ny, nz;      /* ID of box */
  MD_Int *atomid;         /* IDs of atoms contained in box */
  MD_Int num;             /* number of atom IDs stored in atomid array */
  MD_Int len;             /* allocated length of atomid array, 0<=num<=len */
  MD_Int nbr[NUM_NBRS];   /* list of adjacent neighbors of box */
  MD_Int numnbrs;         /* number of neighbors in nbr array */
} AtomBox;


/*
 * prototypes
 */
MD_Errcode deven_nonbonded_init(Force *);
void deven_nonbonded_destroy(Force *);


#ifdef __cplusplus
}
#endif

#endif /* FNONBOND_H */