#define ONE_THIRD (1.0/3.0)
#define C 0x06
+#define LC_C (0.3567e-9*METER) /* A */
#define M_C 12.011 /* amu */
#define SI 0x0e
#define LC_SI (0.543105e-9*METER) /* A */
#define M_SI 28.08553 /* amu */
+#define LC_3C_SIC (0.43596e-9*METER) /* A */
+
#define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* A */
//#define LJ_SIGMA_SI (LC_SI/1.122462) /* A */
//#define LJ_SIGMA_SI (0.5*sqrt(2.0)*LC_SI/1.122462) /* A */
#define TM_CHI_SIC 0.9776
+#define TM_LC_3C_SIC (0.432e-9*METER) /* A */
+
/*
* lattice constants
*/
int moldyn_log_shutdown(t_moldyn *moldyn);
int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
- u8 attr,u8 brand,int a,int b,int c);
+ u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin);
int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);