#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
#define ATOM_ATTR_VB 0x08 /* visualize the bond of this atom */
#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
#define ATOM_ATTR_2BP 0x20 /* pair potential */
#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
#define ATOM_ATTR_VB 0x08 /* visualize the bond of this atom */
#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
#define ATOM_ATTR_2BP 0x20 /* pair potential */
#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
/* cell lists */
typedef struct s_linkcell {
int nx,ny,nz; /* amount of cells in x, y and z direction */
/* cell lists */
typedef struct s_linkcell {
int nx,ny,nz; /* amount of cells in x, y and z direction */
double x,y,z; /* the actual cell lengthes */
#ifdef STATIC_LISTS
int **subcell; /* pointer to the cell lists */
double x,y,z; /* the actual cell lengthes */
#ifdef STATIC_LISTS
int **subcell; /* pointer to the cell lists */
int (*func3b_j1)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int (*func3b_j2)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int (*func3b_j3)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int (*func3b_j1)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int (*func3b_j2)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int (*func3b_j3)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int (*func3b_k1)(struct s_moldyn *moldyn,
t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
int (*func3b_k1)(struct s_moldyn *moldyn,
t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
int (*func3b_k2)(struct s_moldyn *moldyn,
t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
void *pot_params;
int (*func3b_k2)(struct s_moldyn *moldyn,
t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
void *pot_params;
double cutoff; /* cutoff radius */
double cutoff_square; /* square of the cutoff radius */
double nnd; /* nearest neighbour distance (optional) */
double cutoff; /* cutoff radius */
double cutoff_square; /* square of the cutoff radius */
double nnd; /* nearest neighbour distance (optional) */
#define T_SCALE_BERENDSEN 0x01 /* berendsen t control */
#define T_SCALE_DIRECT 0x02 /* direct t control */
#define T_SCALE_BERENDSEN 0x01 /* berendsen t control */
#define T_SCALE_DIRECT 0x02 /* direct t control */
#define P_SCALE_BERENDSEN 0x04 /* berendsen p control */
#define P_SCALE_DIRECT 0x08 /* direct p control */
#define P_SCALE_BERENDSEN 0x04 /* berendsen p control */
#define P_SCALE_DIRECT 0x08 /* direct p control */
int set_int_alg(t_moldyn *moldyn,u8 algo);
int set_cutoff(t_moldyn *moldyn,double cutoff);
int set_int_alg(t_moldyn *moldyn,u8 algo);
int set_cutoff(t_moldyn *moldyn,double cutoff);
int set_temperature(t_moldyn *moldyn,double t_ref);
int set_pressure(t_moldyn *moldyn,double p_ref);
int set_temperature(t_moldyn *moldyn,double t_ref);
int set_pressure(t_moldyn *moldyn,double p_ref);
int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
int set_nn_dist(t_moldyn *moldyn,double dist);
int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
int set_nn_dist(t_moldyn *moldyn,double dist);
int link_cell_update(t_moldyn *moldyn);
#ifdef STATIC_LISTS
int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,int **cell);
int link_cell_update(t_moldyn *moldyn);
#ifdef STATIC_LISTS
int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,int **cell);
#else
int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
#endif
#else
int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
#endif
int process_2b_bonds(t_moldyn *moldyn,void *data,
int (*process)(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
void *data,u8 bc));
int process_2b_bonds(t_moldyn *moldyn,void *data,
int (*process)(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
void *data,u8 bc));
+int process_neighbours(t_moldyn *moldyn,void *data,t_atom *atom,
+ int (*process)(t_moldyn *moldyn,t_atom *atom,t_atom *natom,
+ void *data,u8 bc));
+
int get_line(int fd,char *line,int max);
int pair_correlation_init(t_moldyn *moldyn,double dr);
int get_line(int fd,char *line,int max);
int pair_correlation_init(t_moldyn *moldyn,double dr);
int bond_analyze(t_moldyn *moldyn,double *quality);
int visual_init(t_moldyn *moldyn,char *filebase);
int bond_analyze(t_moldyn *moldyn,double *quality);
int visual_init(t_moldyn *moldyn,char *filebase);