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 */
25 typedef struct s_moldyn {
28 double (*potential)(void *ptr);
29 int (*force)(struct s_moldyn *moldyn,void *ptr);
33 typedef struct s_lj_params {
45 #define MOLDYN_STAT_POTENTIAL 0x01
46 #define MOLDYN_STAT_FORCE 0x02
50 //#define K_BOLTZMANN 1.3807E-23
51 #define K_BOLTZMANN 1.0
63 /* function prototypes */
65 int create_lattice(unsigned char type,int element,double mass,double lc,
66 int a,int b,int c,t_atom **atom);
67 int destroy_lattice(t_atom *atom);
68 int thermal_init(t_atom *atom,t_random *random,int count,double t);
69 int scale_velocity(t_atom *atom,int count,double t);
70 double get_e_kin(t_atom *atom,int count);
71 t_3dvec get_total_p(t_atom *atom,int count);
73 double potential_lennard_jones_2(t_moldyn *moldyn,void *ptr);