#define STAGE_ANNEAL 0x04
#define STAGE_CHAATTR 0x05
#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
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
int runs;
int count;
double dt;
+ int interval;
} t_anneal_params;
typedef struct s_chaattr_params {
#define CHSATTR_AVGRST 0x10
#define CHSATTR_RSTEPS 0x20
+typedef struct s_set_temp_params {
+ u8 type;
+ double val;
+} t_set_temp_params;
+
+#define SET_TEMP_CURRENT 0x01
+#define SET_TEMP_VALUE 0x02
+
+typedef struct s_set_timestep_params {
+ 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;
+ u8 p_type;
+ t_part_vals p_vals;
+} t_fill_params;
+
/*
* function prototypes
*/
-
#endif