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virial calc define + default amount threads -> 2
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
b1c2e06
..
71c4d83
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-48,6
+48,8
@@
typedef struct s_stage {
#define STAGE_ANNEAL 0x04
#define STAGE_CHAATTR 0x05
#define STAGE_CHSATTR 0x06
#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
typedef struct s_mdrun {
char cfile[128]; // config file
@@
-76,6
+78,9
@@
typedef struct s_mdrun {
int lz;
u8 lattice; // type of lattice
int lz;
u8 lattice; // type of lattice
+ int fill_element;
+ u8 fill_brand;
+
u8 sattr; // system attributes
double temperature; // temperature
double pressure; // pressure
u8 sattr; // system attributes
double temperature; // temperature
double pressure; // pressure
@@
-129,7
+134,8
@@
typedef struct s_insert_mixed_atoms_params {
u8 brand2;
u8 attr1;
u8 attr2;
u8 brand2;
u8 attr1;
u8 attr2;
- double cr;
+ double crmin;
+ double crmax;
} t_insert_mixed_atoms_params;
#define INS_TOTAL 0x01
} t_insert_mixed_atoms_params;
#define INS_TOTAL 0x01
@@
-144,6
+150,7
@@
typedef struct s_anneal_params {
int runs;
int count;
double dt;
int runs;
int count;
double dt;
+ int interval;
} t_anneal_params;
typedef struct s_chaattr_params {
} t_anneal_params;
typedef struct s_chaattr_params {
@@
-175,6
+182,18
@@
typedef struct s_chsattr_params {
#define CHSATTR_AVGRST 0x10
#define CHSATTR_RSTEPS 0x20
#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
*/
/*
* function prototypes
*/