t_3dvec r; /* position */
t_3dvec v; /* velocity */
t_3dvec f; /* force */
- t_3dvec virial; /* virial */
+ t_3dvec virial; /* virial (v_xx, v_yy, v_zz) */
+ double e; /* site energy */
int element; /* number of element in pse */
double mass; /* atom mass */
- u8 bnum; /* brand number */
+ u8 brand; /* brand id */
+ int tag; /* atom unique id (number of atom) */
u8 attr; /* attributes */
} t_atom;
int moldyn_log_shutdown(t_moldyn *moldyn);
int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
- u8 attr,u8 bnum,int a,int b,int c);
+ u8 attr,u8 brand,int a,int b,int c);
int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
-int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
+int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
t_3dvec *r,t_3dvec *v);
int destroy_atoms(t_moldyn *moldyn);