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 */
24 typedef struct s_moldyn {
27 double (*potential)(struct s_moldyn *moldyn);
29 int (*force)(struct s_moldyn *moldyn);
35 typedef struct s_lj_params {
47 #define MOLDYN_STAT_POTENTIAL 0x01
48 #define MOLDYN_STAT_FORCE 0x02
52 //#define K_BOLTZMANN 1.3807E-23
53 #define K_BOLTZMANN 1.0
65 /* function prototypes */
67 int create_lattice(unsigned char type,int element,double mass,double lc,
68 int a,int b,int c,t_atom **atom);
69 int destroy_lattice(t_atom *atom);
70 int thermal_init(t_atom *atom,t_random *random,int count,double t);
71 int scale_velocity(t_atom *atom,int count,double t);
72 double get_e_kin(t_atom *atom,int count);
73 double get_e_pot(t_moldyn *moldyn);
74 double get_total_energy(t_moldyn *moldyn);
75 t_3dvec get_total_p(t_atom *atom,int count);
77 double potential_lennard_jones(t_moldyn *moldyn);