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cleaned partial lattice create + added defect feature, adabted md code +
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
953ec0d
..
fad1f62
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-50,6
+50,8
@@
typedef struct s_stage {
#define STAGE_CHSATTR 0x06
#define STAGE_SET_TEMP 0x07
#define STAGE_SET_TIMESTEP 0x08
#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
typedef struct s_mdrun {
char cfile[128]; // config file
@@
-69,13
+71,9
@@
typedef struct s_mdrun {
u8 pbcz;
int element1; // element 1
u8 pbcz;
int element1; // element 1
- double m1;
int element2; // element 2
int element2; // element 2
- double m2;
+
double lc; // lattice constant
double lc; // lattice constant
- int lx; // amount of lc units
- int ly;
- int lz;
u8 lattice; // type of lattice
u8 sattr; // system attributes
u8 lattice; // type of lattice
u8 sattr; // system attributes
@@
-191,9
+189,20
@@
typedef struct s_set_timestep_params {
double tau;
} t_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;
+ t_part_params p_params;
+ t_defect_params d_params;
+} t_fill_params;
+
/*
* function prototypes
*/
/*
* function prototypes
*/
-
#endif
#endif