2 * moldyn.h - molecular dynamics library header file
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
11 #include "math/math.h"
12 #include "random/random.h"
16 typedef struct s_atom {
17 t_3dvec r; /* positions */
18 t_3dvec v; /* velocities */
19 t_3dvec f; /* forces */
20 int element; /* number of element in pse */
21 double mass; /* atom mass */
27 #define K_BOLTZMANN 1.3807E-23
39 /* function prototypes */
41 int create_lattice(unsigned char type,int element,double mass,double lc,
42 int a,int b,int c,t_atom **atom);
43 int destroy_lattice(t_atom *atom);
44 int thermal_init(t_atom *atom,t_random *random,int count,double t);
45 int scale_velocity(t_atom *atom,int count,double t);
46 double get_e_kin(t_atom *atom,int count);