#include "../src-lib/dist.h" # define MAXDIM 100 # define TRUE 1 # define FALSE 0 # define MAX_CUBE_DIM 100 #define NR_END 1 typedef AtomList *AtomListPtr ; typedef struct { AtomListPtr ***GridData; /* 3D Array of pointers to nodes */ double rcut; /* Cutoff distance */ int dimx,dimy,dimz; /* dimensions of the grid */ double MinX,MinY,MinZ; /* Minimum coordinates of grid */ } NCube; # ifdef OFF AtomList * SortList(AtomList * head) ; void PrintAtomList(AtomList * head) ; void PrintNeighbors(AtomList * head, atom_record * a) ; void CalculateAllNeighbors(file_records * f, double rcut) ; # endif NCube * AllocateDefaultCube(void) ; AtomList * N_GetMyNeighbors (atom_record * atom, NCube * Pcube, double rcut) ; void N_SetupCube(NCube * Pcube, file_records * f) ; void N_do_Cubeinit(NCube * Pcube) ;