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security checkin: fixes to lattice stage, px py pz calc (now default!
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
71c4d83
..
d6476e5
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
@@
-72,15
+74,10
@@
typedef struct s_mdrun {
double m1;
int element2; // element 2
double m2;
double m1;
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 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
@@
-194,9
+191,20
@@
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;
+ u8 p_type;
+ t_part_vals p_vals;
+} t_fill_params;
+
/*
* function prototypes
*/
/*
* function prototypes
*/
-
#endif
#endif