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test
[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
58302fb
..
947467c
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-118,12
+118,6
@@
typedef struct s_moldyn {
t_random random; /* random interface */
} t_moldyn;
t_random random; /* random interface */
} t_moldyn;
-#define MOLDYN_LVSTAT_TOTAL_E 0x01
-#define MOLDYN_LVSTAT_TOTAL_M 0x02
-#define MOLDYN_LVSTAT_SAVE 0x04
-#define MOLDYN_LVSTAT_VISUAL 0x08
-#define MOLDYN_LVSTAT_INITIALIZED 0x10
-
#define MOLDYN_STAT_PBX 0x08 /* periodic boudaries in x */
#define MOLDYN_STAT_PBY 0x10 /* y */
#define MOLDYN_STAT_PBZ 0x20 /* and z direction */
#define MOLDYN_STAT_PBX 0x08 /* periodic boudaries in x */
#define MOLDYN_STAT_PBY 0x10 /* y */
#define MOLDYN_STAT_PBZ 0x20 /* and z direction */
@@
-231,6
+225,8
@@
typedef struct s_tersoff_mult_params {
#define MOLDYN_CUTOFF 1.0e-9
#define MOLDYN_RUNS 1000000
#define MOLDYN_CUTOFF 1.0e-9
#define MOLDYN_RUNS 1000000
+#define MOLDYN_CRITICAL_EST_TEMP 5.0
+
#define MOLDYN_INTEGRATE_VERLET 0x00
#define MOLDYN_INTEGRATE_DEFAULT MOLDYN_INTEGRATE_VERLET
#define MOLDYN_INTEGRATE_VERLET 0x00
#define MOLDYN_INTEGRATE_DEFAULT MOLDYN_INTEGRATE_VERLET
@@
-307,7
+303,7
@@
double get_e_pot(t_moldyn *moldyn);
double get_total_energy(t_moldyn *moldyn);
t_3dvec get_total_p(t_moldyn *moldyn);
double get_total_energy(t_moldyn *moldyn);
t_3dvec get_total_p(t_moldyn *moldyn);
-double estimate_time_step(t_moldyn *moldyn,double nn_dist
,double t
);
+double estimate_time_step(t_moldyn *moldyn,double nn_dist);
int link_cell_init(t_moldyn *moldyn);
int link_cell_update(t_moldyn *moldyn);
int link_cell_init(t_moldyn *moldyn);
int link_cell_update(t_moldyn *moldyn);