2 * harmonic_oscillator.h - harmonic oscillator potential header file
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
8 #ifndef HARMONIC_OSCILLATOR_H
9 #define HARMONIC_OSCILLATOR_H
12 typedef struct s_ho_params {
13 double spring_constant;
14 double equilibrium_distance;
17 /* function prototype */
18 int harmonic_oscillator_set_params(t_moldyn *moldyn,int element);
19 int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
20 int harmonic_oscillator_check_2b_bond(t_moldyn *moldyn,
21 t_atom *ai,t_atom *aj,u8 bc);
23 /* harmonic oscillator potential parameter defines */
27 #define HO_ED_SI (0.25*sqrt(3.0)*LC_SI)
31 #define HO_ED_C (0.25*sqrt(3.0)*LC_C)