#define STAGE_CHSATTR 0x06
#define STAGE_SET_TEMP 0x07
#define STAGE_SET_TIMESTEP 0x08
+#define STAGE_FILL 0x09
+#define STAGE_THERMAL_INIT 0x10
typedef struct s_mdrun {
char cfile[128]; // config file
u8 pbcz;
int element1; // element 1
- double m1;
int element2; // element 2
- double m2;
+
double lc; // lattice constant
- int lx; // amount of lc units
- int ly;
- int lz;
u8 lattice; // type of lattice
u8 sattr; // system attributes
} t_insert_mixed_atoms_params;
#define INS_TOTAL 0x01
-#define INS_REGION 0x02
-#define INS_POS 0x03
+#define INS_RECT 0x02
+#define INS_SPHERE 0x03
+#define INS_POS 0x04
typedef struct s_continue_params {
int runs;
double tau;
} t_set_timestep_params;
+typedef struct s_fill_params {
+ double lc; // lattice constant
+ int lx; // amount of lc units
+ int ly;
+ int lz;
+ u8 lattice;
+ int fill_element;
+ u8 fill_brand;
+ t_part_params p_params;
+ t_defect_params d_params;
+} t_fill_params;
+
/*
* function prototypes
*/
-
#endif