2 * moldyn.h - molecular dynamics library header file
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
11 #include "math/math.h"
15 typedef struct s_atom {
16 t_3dvec r; /* positions */
17 t_3dvec v; /* velocities */
18 t_3dvec f; /* forces */
19 int element; /* number of element in pse */
20 double mass; /* atom mass */
36 /* function prototypes */
38 int create_lattice(unsigned char type,int element,double mass,double lc,
39 int a,int b,int c,t_atom **atom);