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added s2xyz tools
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
102d00e
..
102c3d2
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-54,6
+54,7
@@
typedef struct s_stage {
#define STAGE_THERMAL_INIT 0x10
#define STAGE_DEL_ATOMS 0x11
#define STAGE_MODIFY_ATOMS 0x12
#define STAGE_THERMAL_INIT 0x10
#define STAGE_DEL_ATOMS 0x11
#define STAGE_MODIFY_ATOMS 0x12
+#define STAGE_CRT 0x13
typedef struct s_mdrun {
char cfile[128]; // config file
typedef struct s_mdrun {
char cfile[128]; // config file
@@
-150,6
+151,7
@@
typedef struct s_insert_mixed_atoms_params {
#define INS_RECT 0x02
#define INS_SPHERE 0x03
#define INS_POS 0x04
#define INS_RECT 0x02
#define INS_SPHERE 0x03
#define INS_POS 0x04
+#define INS_RELPOS 0x05
typedef struct s_continue_params {
int runs;
typedef struct s_continue_params {
int runs;
@@
-173,6
+175,7
@@
typedef struct s_chaattr_params {
#define CHAATTR_TOTALV 0x01
#define CHAATTR_REGION 0x02
#define CHAATTR_ELEMENT 0x04
#define CHAATTR_TOTALV 0x01
#define CHAATTR_REGION 0x02
#define CHAATTR_ELEMENT 0x04
+#define CHAATTR_NUMBER 0x08
typedef struct s_chsattr_params {
u8 type;
typedef struct s_chsattr_params {
u8 type;
@@
-216,6
+219,15
@@
typedef struct s_fill_params {
t_offset_params o_params;
} t_fill_params;
t_offset_params o_params;
} t_fill_params;
+typedef struct s_crt_params {
+ u8 type;
+ char file[128];
+ t_3dvec *r_fin;
+ u8 *constraints;
+ int steps;
+ int count;
+} t_crt_params;
+
/*
* function prototypes
*/
/*
* function prototypes
*/