t_random random; /* random interface */
- int debug; /* debugging stuff, ignore */
+ double debug; /* debugging stuff, ignore */
} t_moldyn;
#define MOLDYN_STAT_PBX 0x01 /* periodic boudaries in x */
t_3dvec dzeta_ji;
} t_tersoff_exchange;
-/* tersoff multi (2!) potential parameters */
+/* tersoff mult (2!) potential parameters */
typedef struct s_tersoff_mult_params {
double S[2]; /* tersoff cutoff radii */
double S2[2]; /* tersoff cutoff radii squared */
#define KILOGRAM (1.0/AMU) /* amu */
#define NEWTON (METER*KILOGRAM/(SECOND*SECOND)) /* A amu / fs^2 */
#define PASCAL (NEWTON/(METER*METER)) /* N / A^2 */
-#define ATM (1.0133e5*PASCAL) /* N / A^2 */
+#define ATM ((1.0133e5*PASCAL)) /* N / A^2 */
#define MOLDYN_TEMP 273.0
#define MOLDYN_TAU 1.0
#define TRUE 1
#define FALSE 0
+#define VERBOSE 1
+#define QUIET 0
+
/*
*
* phsical values / constants
#define LC_SI (0.543105e-9*METER) /* A */
#define M_SI 28.08553 /* amu */
-#define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* 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 LJ_EPSILON_SI (2.1678*EV) /* NA */
#define TM_R_SI (2.7e-10*METER) /* A */
double estimate_time_step(t_moldyn *moldyn,double nn_dist);
-int link_cell_init(t_moldyn *moldyn);
+int link_cell_init(t_moldyn *moldyn,u8 vol);
int link_cell_update(t_moldyn *moldyn);
int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
int link_cell_shutdown(t_moldyn *moldyn);