#define STAGE_ANNEAL 0x04
#define STAGE_CHAATTR 0x05
#define STAGE_CHSATTR 0x06
+#define STAGE_SET_TEMP 0x07
+#define STAGE_SET_TIMESTEP 0x08
typedef struct s_mdrun {
char cfile[128]; // config file
int lz;
u8 lattice; // type of lattice
+ int fill_element;
+ u8 fill_brand;
+
u8 sattr; // system attributes
double temperature; // temperature
double pressure; // pressure
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;
+
/*
* function prototypes
*/