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modified runmd scripts + added pressure debug line (commented) to moldyn
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
fa16906
..
d065d57
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-18,9
+18,6
@@
/* main molecular dynamics api */
#include "moldyn.h"
/* main molecular dynamics api */
#include "moldyn.h"
-/* elements */
-#include "pse.h"
-
/* list api */
#include "list/list.h"
/* list api */
#include "list/list.h"
@@
-44,6
+41,7
@@
typedef struct s_stage {
u8 executed;
} t_stage;
u8 executed;
} t_stage;
+#define STAGE_DISPLACE_ATOM 0x00
#define STAGE_INSERT_ATOMS 0x01
#define STAGE_CONTINUE 0x02
#define STAGE_ANNEAL 0x03
#define STAGE_INSERT_ATOMS 0x01
#define STAGE_CONTINUE 0x02
#define STAGE_ANNEAL 0x03
@@
-53,6
+51,8
@@
typedef struct s_stage {
typedef struct s_mdrun {
char cfile[128]; // config file
typedef struct s_mdrun {
char cfile[128]; // config file
+ char continue_file[128]; // moldyn save file to continue
+
u8 intalgo; // integration algorithm
double timestep; // timestep
u8 intalgo; // integration algorithm
double timestep; // timestep
@@
-102,6
+102,11
@@
typedef struct s_mdrun {
#define SATTR_TRELAX 0x02
#define SATTR_AVGRST 0x04
#define SATTR_TRELAX 0x02
#define SATTR_AVGRST 0x04
+typedef struct s_displace_atom_params {
+ int nr;
+ double dx,dy,dz;
+} t_displace_atom_params;
+
typedef struct s_insert_atoms_params {
u8 type;
double x0,y0,z0,x1,y1,z1;
typedef struct s_insert_atoms_params {
u8 type;
double x0,y0,z0,x1,y1,z1;