potentials/harmonic_oscillator.h

   1 /*
   2  * harmonic_oscillator.h - harmonic oscillator potential header file
   3  *
   4  * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
   5  *
   6  */
   7
   8 #ifndef HARMONIC_OSCILLATOR_H
   9 #define HARMONIC_OSCILLATOR_H
  10
  11 /* types */
  12 typedef struct s_ho_params {
  13         double spring_constant;
  14         double equilibrium_distance;
  15 } t_ho_params;
  16
  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);
  22
  23 /* harmonic oscillator potential parameter defines */
  24
  25 // silicon
  26 #define HO_SC_SI                1
  27 #define HO_ED_SI                (0.25*sqrt(3.0)*LC_SI)
  28
  29 // carbon
  30 #define HO_SC_C                 1
  31 #define HO_ED_C                 (0.25*sqrt(3.0)*LC_C)
  32
  33 #endif